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  • 1
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    MDPI - Multidisciplinary Digital Publishing Institute
    Publication Date: 2023-02-20
    Description: A collection of 18 scientific papers written in honor of Professor Karlheinz Schwarz's 80th birthday. The main topics include spectroscopy, excited states, DFT developments, results analysis, solid states, and surfaces.
    Keywords: density functional theory ; Coulomb systems ; excited states ; nodal variational principle ; DFT ; anatase TiO2(101) surface ; adsorption energy ; Bader charge ; helium atom ; screened Coulomb potential ; variational Monte Carlo method ; Lagrange mesh method ; comparison theorem ; TD-DFT ; MC-PDFT ; Lie–Clementi ; Colle–Salvetti ; OLEDs ; subphthalocyanines ; UV–visible spectra ; axial substituents ; peripheral substituents ; time-dependent DFT ; hexatetra-carbon ; electrical properties ; molecular aggregates ; singlet excitons ; triplet excitons ; TDDFT ; charge-transfer states ; charge-resonance states ; Frenkel states ; localized excitations ; diabatic states ; adiabatic states ; semiconductors ; oscillator strength ; hybrid exchange-correlation functional ; non-local potential ; statistics ; methods comparison ; benchmarking ; band gaps ; atomization energy ; DFT codes ; electronic structure calculation ; numerical accuracy and precision ; kinetic functional ; Yukawa potential ; periodic DFTB ; deMonNano ; graphene ; graphite ; benzene dimers ; deposited benzene ; supported clusters ; weighted mulliken charges ; LAPW method ; APW+lo method ; all-electron DFT ; density matrix functional embedding ; density-functional theory ; householder transformation ; He atomic basis sets ; helium dimer ; He2 potential well ; correlation energy ; complete basis set ; sigma basis set ; atomic multiplet theory ; crystal/ligand-field theory ; coordination compounds ; electronic structure ; Cu2OCl2 ; Cu2OBr2 ; Cu2OI2 ; oxyhalides ; magnetic couplings ; Néel temperature ; chemical pressure ; NMR ; machine learning ; zeolites ; n/a ; bic Book Industry Communication::G Reference, information & interdisciplinary subjects::GP Research & information: general ; bic Book Industry Communication::P Mathematics & science::PN Chemistry::PNR Physical chemistry
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  • 2
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    MDPI - Multidisciplinary Digital Publishing Institute
    Publication Date: 2023-04-05
    Description: This reprint includes 16 original articles published in a Special Issue that focuses on the pathological significance of amyloid-β in neurodegenerative diseases, such as Alzheimer’s disease, the main cause of dementia. Collections in this reprint provide novel insights into the underlying mechanisms and therapeutic potentials of repositioning drugs and new agents for Alzheimer’s disease and related dementias. These findings are expected to contribute to the development of innovative strategies for the prevention and treatment of such diseases.
    Keywords: activation phenotypes ; microglia ; neuroinflammation ; immunohistochemistry ; temporal cortex ; Alzheimer’s disease ; amyloid ; amyloid β-protein (Aβ) ; mAb158 ; oligomers ; protofibrils ; amyloid aggregation ; supported lipid bilayers ; time-lapse AFM ; molecular dynamics simulation ; alzheimer’s disease ; amyloid β ; bryostatin-1 ; ECE1 ; iPS ; nELAV ; neurotoxicity ; oligomer ; protein kinase C ; α-secretase ; APP mutation ; recessive inheritance ; familial Alzheimer’s disease ; Aβ oligomers ; amyloid imaging ; microbiota ; bacterial amyloid ; FUBA ; curli ; CsgA ; amyloid beta ; oxidative stress ; supplement ; phosphodiesterase III inhibitor ; cerebral micro-hemorrhage(s) ; cerebral amyloid angiopathy ; amyloid-β protein ; transgenic mice ; NMR ; CD ; Aβ ; β-amyloid peptide ; α/β-discordant ; Dutch-type mutation ; E22Q ; FAD ; Amyloid β ; Polyphenol ; Pro-oxidant ; Alzheimer’s Disease ; molecular imaging ; amyloid β-peptides ; islet amyloid polypeptide ; high-speed atomic force microscopy ; amyloid PET ; tau PET ; amyloid precursor protein ; mutation ; cerebellum ; PBB3 ; PiB ; axon ; traditional medicines ; Polygalae Radix ; diosgenin ; naringenin ; kihito ; amyloid-β ; antimicrobial ; antiviral ; antimicrobial peptide ; neurodegenerative disease ; misfolding ; fluorescence microscopy ; FRET ; n/a ; bic Book Industry Communication::G Reference, information & interdisciplinary subjects::GP Research & information: general ; bic Book Industry Communication::P Mathematics & science::PS Biology, life sciences
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  • 3
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    MDPI - Multidisciplinary Digital Publishing Institute
    Publication Date: 2024-03-28
    Description: Organogels, hydrogels, and ionic gels have been investigated both in a theoretical and experimental manner. The research performed was focused on their synthesis and applications in high-performance chemistry and its important branches. All mentioned gels were characterized from structural and supramolecular points of view by FTIR, NMR, X-ray diffraction, and POM. The keywords proposed in this reprint were as follows: organogels, hydrogels, ionic gels, chitosan, and fractal analysis. These terms were extremely pertinent to this research piece, hereby presented. As a result, all reference themes, as well as those associated with them, were touched upon in this reprint. We mention that the articles in this selection focused on one or more of the topics listed above.
    Keywords: poly(aspartic acid) hydrogel ; dopamine ; three-dimensional cell migration ; hydrogel scaffold ; SH-SY5Y ; hydrogel ; biocompatibility ; antimicrobial activity ; biodegradation ; SEM image ; fractal analysis ; magnesium alloy ; anodizing process ; sol–gel ; corrosion performance ; hybrid inorganic-organic sol–gel coating ; ionogel ; vitrimer ; polythioether ; solid electrolyte ; self-healing ; grafted starch ; ionotropic gelation ; covalent cross-linking ; molecular dynamics simulation ; sorption capacity ; spent caustic ; alkali activator ; geopolymer ; immobilization ; organics ; clay minerals ; hydration product ; compound activation ; ettringite ; calcium aluminate hydrate ; cement ; Portland ; 3D printing ; additive manufacturing ; neutron scattering ; NMR ; molecular dynamics ; modeling ; gel ; admixture ; drug release ; chitosan ; dynamics ; non-differentiable scale ; multifractal curves ; copper/zinc doped TiO2 powders ; sol−gel method ; thermal behaviour ; photocatalytic activity ; antibacterial properties ; GdFeO3 ; Sol–Gel auto-combustion method ; synthesis ; characterization ; phenothiazine ; imine ; mercury recovery ; MCM-41 ; low release ; cefotaxime ; mesoporous material ; Nb-doped ITO thin films ; Sol–gel ; Optical properties ; CO detection ; modified sol–gel synthesis ; PhACs ; nanocomposites ; capping agents ; anatase TiO2 ; 5-fluorouracil ; chitosan hydrogels ; multifractal dynamics ; SEM images ; n/a ; thema EDItEUR::G Reference, Information and Interdisciplinary subjects::GP Research and information: general ; thema EDItEUR::P Mathematics and Science::PN Chemistry ; thema EDItEUR::P Mathematics and Science::PN Chemistry::PNR Physical chemistry
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  • 4
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    MDPI - Multidisciplinary Digital Publishing Institute
    Publication Date: 2023-04-05
    Description: This reprint is excellent proof that, despite more than a hundred years of research into hydrogen bonds, they are still an interesting and fundamental topic in the natural sciences. The collected articles deal with various aspects of the existence of hydrogen bonds and show human ingenuity in the field of inventing and applying various techniques, both experimental and theoretical, in order to describe them more fully.
    Keywords: hydrogen bond ; synthon ; crystal structure ; polymorphism ; amino alcohols ; quinaldinic acid ; fluorine ; PDB ; hydrogen bonds ; HBs ; π-hole ; counterions ; molecular electrostatic potential ; AIM ; energy decomposition ; hydrogen bonding ; isotope effects on 13C chemical shifts ; tautomerism ; hydrogen bond energy ; theoretical calculations ; fagopyrins ; conformation ; QTAIM ; NCI ; NMR ; structure determination ; supramolecular chemistry ; water clusters ; natural bond orbitals ; natural resonance theory ; natural bond orders ; Grotthuss proton ordering ; water wires ; glassy water ; quantum cluster equilibrium ; carbene ; N-heterocyclic carbene ; NHC ; imidazol-2-ylidene ; intermolecular interaction ; secondary interaction ; organometallic chemistry ; DFT ; interacting quantum atoms ; aromaticity ; substituent effect ; solvent effect ; tautomers ; nitro group ; amino group ; calixarene ; SAPT ; molecular fragmentation ; host–guest complex ; non-covalent interactions ; spectroscopic signatures ; CPMD ; PIMD ; n/a ; bic Book Industry Communication::G Reference, information & interdisciplinary subjects::GP Research & information: general ; bic Book Industry Communication::P Mathematics & science::PN Chemistry ; bic Book Industry Communication::P Mathematics & science::PN Chemistry::PNN Organic chemistry
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  • 5
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    MDPI - Multidisciplinary Digital Publishing Institute
    Publication Date: 2023-04-05
    Description: In this Special Issue, we aim to represent the vibrant state of protein structure studies at the end of 2021. Recent decades have brought significant changes to the protein structure research field. Thanks to the genome projects and advances in structure determination methods, the number of solved protein structures has increased significantly. Protein structure research is experiencing a new renaissance, and in 2020 the number of deposited structures in the PDB database reached a new record. An assortment of many new frontiers are presented in this collection. A single Special Issue cannot give a comprehensive overview of a large field such as proteins science, but we aim to give a broad overview of current research.
    Keywords: configurational entropy ; force fields ; intrinsically disordered proteins ; protein folding ; NMR ; high hydrostatic pressure ; thermodynamic stability ; α-helical bundle ; Li-Fraumeni syndrome ; hereditary breast cancer ; germline TP53 missense variants ; quantitative prediction model ; protein conformation ; protein–protein interactions ; protein–protein binding ; protein–protein complex ; coarse-grained modeling ; multiscale modeling ; UFM1 ; UBA5 ; UFC1 ; protein-protein interactions ; complex structure ; oxidative stress ; Nrf2 ; Keap1 ; nuclear magnetic resonance spectroscopy ; hydrogen/deuterium exchange ; mass spectrometry ; circular dichroism ; intrinsically disordered ; bifidobacteria ; fucosidases ; glycosyl hydrolases ; conserved domains ; human milk ; analytical ultracentrifugation ; CO2 concentrating mechanism ; diffusion-ordered NMR spectroscopy ; electrospray ionization mass spectrometry ; homotetramer ; manganese ; metalloprotein ; photosynthesis ; small-angle X-ray scattering ; C1q ; calcium binding proteins ; genetic variation ; otoconia ; otolin-1 ; OTOL1 ; site-directed mutagenesis ; thermal shift assay ; B.1.1.7 ; B.1.617.2 ; COVID-19 ; E484Q ; T478K and L452R mutation ; N501Y mutation ; spike protein ; tetrabromobisphenol A ; tetrabromobisphenol S ; erythrocyte membrane ; retardants ; erythrocytes ; protein–ligand interactions ; protein dynamics ; FK506-binding protein ; FKBP12 ; FKBP51 ; oxidative folding ; glutathionylation ; nitrosylation ; cysteine reactivity ; ribosomal exit tunnel ; transient complex ; glutathione ; phosphorylation ; transmembrane proteins ; saturation mutagenesis ; deep sequencing ; residue packing ; deep learning ; convolutional neural network ; bidirectional long-short term memory ; protein ; prediction ; contact ; distance ; alphafold ; ProSPr ; CASP ; dataset ; retrainable ; mutual synergetic folding ; solvent accessibility of peptide bonds ; inter-subunit interaction ; solvent-accessible surface area ; Shannon information entropy ; amino acid composition ; glucose ; GlcNAc ; galactose ; GalNAc ; mannose ; xylose ; fucose ; Neu5Ac ; glucuronate ; iduronate ; tetrahydropyran ; entropy ; free energy ; free energy landscape ; energy-dependent protein folding ; co-translational protein folding ; molecular chaperones ; physical model of protein folding ; n/a ; bic Book Industry Communication::G Reference, information & interdisciplinary subjects::GP Research & information: general ; bic Book Industry Communication::P Mathematics & science::PS Biology, life sciences
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  • 6
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    MDPI - Multidisciplinary Digital Publishing Institute
    Publication Date: 2023-09-11
    Description: “Green chemistry”, as a rather novel field of chemistry and chemical engineering, is one of the key routes to assist researchers in sustainable development. Among the most valuable assets of green chemistry, “green solvents” are primary candidates to replace the industry workhorses, i.e., conventional harmful solvents.
    Keywords: hexavalent chromium ; humic acid ; vermiculite ; ionic liquid ; NMR ; adsorption ; N,N,N′,N′-tetraoctyl diglycolamide ; hypercrosslinked polystyrene ; supercritical fluid ; chromatography ; gravimetry ; isotherm ; DES ; deep eutectic solvents ; aqueous mixtures ; excess properties ; JAM ; PFP ; ammonium-based protic ionic liquids ; density ; viscosity ; refractive index ; phase transition ; thermal expansion coefficient ; standard entropy ; lattice potential energy ; CO2 absorption ; Acacia mearnsii ; supercritical fluid extraction ; p-anisic acid ; response surface methodology ; mathematical modeling ; green solvent ; solar energy ; Rankine cycle ; PCM ; exergy analysis ; energy analysis ; hydrothermal reaction ; CO2 conversion ; glucose ; metal catalysts ; metal oxide catalysts ; Sandmeyer reactions ; reaction mechanism ; Pyrus ussuriensis leaves ; flavonoids ; deep eutectic solvent ; green extraction ; neutron total scattering ; cellulose ; dissolution mechanism ; layered structure ; complexation ; artificial neural networks ; COSMO-RS ; multiple linear regression ; piecewise linear regression ; 1-butanol ; 2-methyltetrahydrofuran ; biodiesel ; coolant temperature ; cooling time ; stirring speed ; solvent-aided crystallization ; n/a ; bic Book Industry Communication::G Reference, information & interdisciplinary subjects::GP Research & information: general ; bic Book Industry Communication::P Mathematics & science::PN Chemistry
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  • 7
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    MDPI - Multidisciplinary Digital Publishing Institute
    Publication Date: 2023-03-07
    Description: This reprint includes 16 original articles published in a Special Issue that focuses on the pathological significance of amyloid-β in neurodegenerative diseases, such as Alzheimer’s disease, the main cause of dementia. Collections in this reprint provide novel insights into the underlying mechanisms and therapeutic potentials of repositioning drugs and new agents for Alzheimer’s disease and related dementias. These findings are expected to contribute to the development of innovative strategies for the prevention and treatment of such diseases.
    Keywords: activation phenotypes ; microglia ; neuroinflammation ; immunohistochemistry ; temporal cortex ; Alzheimer’s disease ; amyloid ; amyloid β-protein (Aβ) ; mAb158 ; oligomers ; protofibrils ; amyloid aggregation ; supported lipid bilayers ; time-lapse AFM ; molecular dynamics simulation ; alzheimer’s disease ; amyloid β ; bryostatin-1 ; ECE1 ; iPS ; nELAV ; neurotoxicity ; oligomer ; protein kinase C ; α-secretase ; APP mutation ; recessive inheritance ; familial Alzheimer’s disease ; Aβ oligomers ; amyloid imaging ; microbiota ; bacterial amyloid ; FUBA ; curli ; CsgA ; amyloid beta ; oxidative stress ; supplement ; phosphodiesterase III inhibitor ; cerebral micro-hemorrhage(s) ; cerebral amyloid angiopathy ; amyloid-β protein ; transgenic mice ; NMR ; CD ; Aβ ; β-amyloid peptide ; α/β-discordant ; Dutch-type mutation ; E22Q ; FAD ; Amyloid β ; Polyphenol ; Pro-oxidant ; Alzheimer’s Disease ; molecular imaging ; amyloid β-peptides ; islet amyloid polypeptide ; high-speed atomic force microscopy ; amyloid PET ; tau PET ; amyloid precursor protein ; mutation ; cerebellum ; PBB3 ; PiB ; axon ; traditional medicines ; Polygalae Radix ; diosgenin ; naringenin ; kihito ; amyloid-β ; antimicrobial ; antiviral ; antimicrobial peptide ; neurodegenerative disease ; misfolding ; fluorescence microscopy ; FRET ; n/a ; bic Book Industry Communication::M Medicine::MB Medicine: general issues::MBN Public health & preventive medicine
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  • 8
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    MDPI - Multidisciplinary Digital Publishing Institute
    Publication Date: 2024-03-28
    Description: This reprint provides the most recent advancements and trends in the analysis of cultural heritage samples, including archaeological and bio-archaeological samples, confirming the growing public and academic interest in this field. The submitted papers cover different aspects of cultural and archaeological heritage protection, conservation, and restoration. The complexity of such samples, including archaeological samples, generally requires a multi-analytical approach. The integrated use of different analytical techniques, with the preference for noninvasive or micro-invasive ones, allows an in-depth understanding of the original materials and their degradation processes and helps obtain innovative solutions for the restoration and conservation of artworks.
    Keywords: pottery ; iron ; speciation ; archaeometry ; spectrophotometry ; spectrometry ; pre-Roman Iron Age ; fatty acids ; metal soaps ; oil binder ; archaeological organic remains ; infrared spectroscopy ; synchrotron ; X-ray diffraction ; cultural heritage ; beamtime access ; paintings ; pigments ; ceramics ; artistic ; crystallography ; structural analyses ; lipids in pottery ; archaeological biomarkers ; ancient pottery ; ageing study ; sampling of lipids ; lipid extraction ; lipid derivatization ; industrial heritage ; µ-Raman spectroscopy ; µ-EDXRF ; conservation state ; XRF ; FTIR ; Raman spectroscopy ; SEM-EDX ; FT-Raman ; modern painting ; metallic paint ; FORS ; reflectance ; non-invasive ; gemstones ; colour ; polaroid chemistry ; polacolor ; fibre optics reflectance spectroscopy ; Paolo Gioli ; chromium (III) complex of azomethine dye ; chromium complex of an azo pyrazolone ; blue copper phthalocyanine ; non-invasive chemical analyses ; paleo-proteomics ; paleo-metabolomics ; New Kingdom ; Nebiri ; Roman domus ; mosaic restoration ; multi-method diagnostic ; NMR ; FT-IR ; GC-MS ; glycoalkaloids ; bio-cleaning ; XPS ; SEM/EDS ; San Pietro Barisano church ; Matera-Sassi ; pMMA ; multianalytical characterization ; painting medium ; mural painting art ; micro-ATR-FTIR ; iron stains ; mechanism of rust formation ; iron speciation ; Mössbauer spectroscopy ; OM ; protective coating ; paint ; binder ; pigment ; characterization ; non-invasive techniques ; FT-IR ATR ; SEM-EDS ; reflectance spectroscopy ; OCT ; LIBS ; thickness measurements ; ancient artefacts ; written manuscripts ; omics strategies ; panomics ; artefact profiling ; dyes ; in situ extraction ; hydrogels ; SERS ; dLLME ; HPLC-MS/MS ; colorimetry ; synthetic dyes ; ACNA ; ammonia extraction protocol ; HPLC-HRMS ; Levantine rock art ; XRD ; sulfates ; biodeterioration ; n/a ; thema EDItEUR::G Reference, Information and Interdisciplinary subjects::GP Research and information: general ; thema EDItEUR::P Mathematics and Science::PN Chemistry ; thema EDItEUR::P Mathematics and Science::PN Chemistry::PNF Analytical chemistry
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  • 9
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    MDPI - Multidisciplinary Digital Publishing Institute
    Publication Date: 2024-04-11
    Description: In this Special Issue, we aim to represent the vibrant state of protein structure studies at the end of 2021. Recent decades have brought significant changes to the protein structure research field. Thanks to the genome projects and advances in structure determination methods, the number of solved protein structures has increased significantly. Protein structure research is experiencing a new renaissance, and in 2020 the number of deposited structures in the PDB database reached a new record. An assortment of many new frontiers are presented in this collection. A single Special Issue cannot give a comprehensive overview of a large field such as proteins science, but we aim to give a broad overview of current research.
    Keywords: configurational entropy ; force fields ; intrinsically disordered proteins ; protein folding ; NMR ; high hydrostatic pressure ; thermodynamic stability ; α-helical bundle ; Li-Fraumeni syndrome ; hereditary breast cancer ; germline TP53 missense variants ; quantitative prediction model ; protein conformation ; protein–protein interactions ; protein–protein binding ; protein–protein complex ; coarse-grained modeling ; multiscale modeling ; UFM1 ; UBA5 ; UFC1 ; protein-protein interactions ; complex structure ; oxidative stress ; Nrf2 ; Keap1 ; nuclear magnetic resonance spectroscopy ; hydrogen/deuterium exchange ; mass spectrometry ; circular dichroism ; intrinsically disordered ; bifidobacteria ; fucosidases ; glycosyl hydrolases ; conserved domains ; human milk ; analytical ultracentrifugation ; CO2 concentrating mechanism ; diffusion-ordered NMR spectroscopy ; electrospray ionization mass spectrometry ; homotetramer ; manganese ; metalloprotein ; photosynthesis ; small-angle X-ray scattering ; C1q ; calcium binding proteins ; genetic variation ; otoconia ; otolin-1 ; OTOL1 ; site-directed mutagenesis ; thermal shift assay ; B.1.1.7 ; B.1.617.2 ; COVID-19 ; E484Q ; T478K and L452R mutation ; N501Y mutation ; spike protein ; tetrabromobisphenol A ; tetrabromobisphenol S ; erythrocyte membrane ; retardants ; erythrocytes ; protein–ligand interactions ; protein dynamics ; FK506-binding protein ; FKBP12 ; FKBP51 ; oxidative folding ; glutathionylation ; nitrosylation ; cysteine reactivity ; ribosomal exit tunnel ; transient complex ; glutathione ; phosphorylation ; transmembrane proteins ; saturation mutagenesis ; deep sequencing ; residue packing ; deep learning ; convolutional neural network ; bidirectional long-short term memory ; protein ; prediction ; contact ; distance ; alphafold ; ProSPr ; CASP ; dataset ; retrainable ; mutual synergetic folding ; solvent accessibility of peptide bonds ; inter-subunit interaction ; solvent-accessible surface area ; Shannon information entropy ; amino acid composition ; glucose ; GlcNAc ; galactose ; GalNAc ; mannose ; xylose ; fucose ; Neu5Ac ; glucuronate ; iduronate ; tetrahydropyran ; entropy ; free energy ; free energy landscape ; energy-dependent protein folding ; co-translational protein folding ; molecular chaperones ; physical model of protein folding ; n/a ; thema EDItEUR::T Technology, Engineering, Agriculture, Industrial processes::TB Technology: general issues ; thema EDItEUR::T Technology, Engineering, Agriculture, Industrial processes::TC Biochemical engineering::TCB Biotechnology
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  • 10
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    MDPI - Multidisciplinary Digital Publishing Institute
    Publication Date: 2023-02-02
    Description: The demand for global fossil energy continues to be strong, meaning that the exploitation of oil and gas resources is still very important. In addition, due to the continuous reduction in conventional oil and gas recoverable resources, the development of unconventional oil and gas resources and geothermal energy has gradually become an important replacement. Therefore, it is urgent to improve the existing mechanism analysis, research methods and engineering technology to improve the production and development efficiency of oil, gas, and geothermal resources. This reprint presents 11 recent works on the application of new theories and technologies in oil, gas, and geothermal reservoirs. The content covers well-drilling, cementing, hydraulic fracturing, improved oil recovery, conformance control, and geothermal energy development. The new progress presented in this reprint will help scientists and researchers to better understand and master the latest theories and techniques for oil, gas, and geothermal reservoirs, which has important practical significance for the economical and effective development of oil, gas, and geothermal resources.
    Keywords: drilling ; unconventional oil and gas ; cuttings cleaning ; pulsed jet ; spontaneous imbibition ; hydraulic fracturing ; microfluidics ; tight rock ; adsorption dynamic ; Longmaxi shale ; Bangham model ; Freundlich model ; adsorption isotherm ; isostatic enthalpy ; fly ash ; steam channeling ; injection performance ; plugging depth ; heavy oil ; shale gas ; inorganic nanopore ; apparent permeability ; irreducible water ; percolation mechanism ; Knudsen number correction ; proppant dune ; proppant placement ; complicated fracture ; multiphase flow ; glutenite ; DEM ; stress heterogeneity ; fracture propagation ; supercritical multi-thermal fluid ; thermal recovery ; NMR ; oil well cement ; hydration ; retarder ; physical simulation ; sandstone reservoir ; rotary jet ; recharge efficiency ; unblocking ; permeability enhancement ; drilling and completion ; fracturing ; tight gas ; enhanced thermal recovery ; enhanced geothermal system ; bic Book Industry Communication::G Reference, information & interdisciplinary subjects::GP Research & information: general ; bic Book Industry Communication::P Mathematics & science::PH Physics
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  • 11
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    MDPI - Multidisciplinary Digital Publishing Institute
    Publication Date: 2023-05-11
    Description: Inflammation is a complex biological response to injury as a result of different stimuli such as pathogens, damaged cells, or irritants. Inflammatory injuries induce the release of a variety of systemic mediators, cytokines, and chemokines that orchestrate cellular infiltration, consequentially bringing about the resolution of inflammatory responses and the restoration of tissue integrity. However, persistent inflammatory stimuli or the disregulation of the mechanisms of the resolution phase can lead to chronic inflammation and inflammatory-based diseases. Nowadays, commercially approved anti-inflammatory drugs are represented by nonsteroidal anti-inflammatory drugs (NSAID); glucocorticoids (SAID); and, in some cases, immunosuppressant and/or biological drugs. These agents are effective for the relief of the main inflammatory symptoms. However, they induce severe side effects, and most of them are inadequate for chronic use. Starting from these premises, the demand for new, effective, and safe anti-inflammatory drugs has led research in new therapeutic directions. The recent and emerging scientific community slant is oriented towards natural products/compounds that could represent a boon for the discovery of new active molecules and for the development of new drugs and potentially useful therapeutic agents in different inflammatory-related diseases. We hope that it will stimulate the interest of the scientific community involved in studying the effects of natural and synthetic compounds in different fields of interest such as acute and chronic inflammation, inflammatory pain, inflammation-related diseases (e.g., autoimmune diseases), amongst others.
    Keywords: Padina boryana ; alginic acid ; particulate matter ; skin ; inflammation ; chelation ; BELFRIT ; immunity ; mPGES-1 ; natural compounds ; Th17 ; sulforaphane ; osteoclastogenesis ; autophagy ; JNK signaling pathway ; baicalin ; Glaesserella parasuis ; tight junctions ; peritoneum ; piglets ; calceolarioside A ; nociception ; phenylpropanoid glycosides ; Calceolaria ; citropten ; colitis ; T cell activation ; intestinal cell activation ; anti-inflammation ; MAPK ; diabetes mellitus ; infertility ; oxidative stress ; Portulaca oleracea ; Crepis ; Asteraceae ; LC-MS ; NMR ; cichoric acid ; phenolic acid ; biological activity ; mouse paw edema ; antihyperlipidemic ; NLRP3 ; IL-1β ; natural products ; docking ; design ; Allium cepa L. ; quercetin ; bioaccessibility ; design of experiments ; anti-inflammatory activity ; bic Book Industry Communication::M Medicine ; bic Book Industry Communication::M Medicine::MM Other branches of medicine::MMG Pharmacology
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  • 12
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    MDPI - Multidisciplinary Digital Publishing Institute
    Publication Date: 2024-03-28
    Description: The development of science has led to the emergence of many new modern materials, which also require more advanced tools for their characterization and analysis. NMR and MRI are certainly among such tools, also due to their continuous development, which has made them more powerful, versatile, and sensitive. With these advances, these two techniques have been able to address many open problems associated with the emergence of new materials.This reprint comprises a collection of advanced NMR and MRI techniques and methods, together with a demonstration of their application to the target materials for which they were designed and optimized. These are presented in 25 original, peer-reviewed articles for the Special Issue in the MDPI journal Molecules. The topics covered include MR methods in pharmaceutical research, NMR in cement research, MR methods in wood research, diffusion in materials, characterization of materials by NMR relaxometry, NMR spectroscopy of materials, and MRI of materials.
    Keywords: lamellar 2D zeolites ; pillared zeolites ; mordenite ; ZSM-5 ; CTAB ; NMR ; magnetic resonance imaging contrast agents ; renal clearance ; nanodots ; gadolinium (III)-based composites ; cement hydration ; titanium dioxide TiO2 ; ultrasonic ; calorimetry ; diffusion ; PGSE ; Rouse ; reptation ; hydrophilic matrix tablets ; magnetic resonance ; hydrogel ; drug release ; biorelevant dynamic conditions ; foam flow ; magnetic resonance imaging ; velocity mapping ; pipe flow ; two-phase flow ; hyperpolarization ; flip angle ; plasticizer ; PVC ; identification ; quantification ; non-deuterated solvent ; low-field NMR spectroscopy ; gabapentin ; impurity A ; validation ; limit of the quantitation ; linearity ; accuracy ; repeatability ; precision ; specificity ; robustness ; qNMR ; HPLC ; low field NMR ; Inverse Laplace Transform ; L-Curve regularization ; confined liquid ; relaxometry ; drying process ; solid-state NMR spectroscopy ; porous material ; drug delivery system ; heteronuclei ; magnetic resonance imaging (MRI) ; relaxation times ; beech (Fagus sylvatica) ; wood ; moisture content (MC) ; carthamin-3′potassium salt ; green metallic luster ; fermented safflower petal tablet ; natural soil material ; fast relaxation times ; water content ; water flow ; asphaltenes ; maltenes ; relaxation ; NMR relaxometry ; accelerators ; pore evolution ; partially saturated ; fractal dimension ; electrical conductivity ; anisotropy ; diffusion tensor imaging (DTI) ; conductivity tensor imaging (CTI) ; NMR diffusometry ; zeolites ; heterogeneous catalysis sugar conversion ; biomolecules ; [Pyr13][Tf2N] ; [Pyr16][Tf2N] ; MAS ; CPMG ; 13-interval PGSTE ; VXC72 carbon black ; diffusion-NMR ; Ionic liquids ; polyoxometalates ; nuclear magnetic resonance imaging ; paramagnetic relaxation enhancement ; lanthanides ; relaxivity ; dysprosium ; erbium ; time-domain NMR ; dipolar echoes ; polymerization reaction ; epoxy resin ; autocatalytic reaction ; budesonide ; 22R and 22S epimers ; archaeological wood ; silane ; siloxane ; wood consolidation ; 2D NMR ; chemical reactivity ; solution-state NMR ; wood conservation ; waterlogged wood ; induction period ; accelerator ; Fast Field Cycling ; 3-Tau model ; gradient broadening ; profile ; swelling ; thema EDItEUR::G Reference, Information and Interdisciplinary subjects::GP Research and information: general ; thema EDItEUR::P Mathematics and Science::PN Chemistry
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  • 13
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    MDPI - Multidisciplinary Digital Publishing Institute
    Publication Date: 2024-03-28
    Description: Fast, non-destructive detection technology and equipment for food quality and safety is a powerful technical support tool to ensure the development of food industry informatization and intelligence, with the advantages of fast speed, convenient operation, and easy online inspection. During the past two decades, such technologies have found numerous successful applications for food and agricultural product detection and processing. Owing to improvements in the manufacturing of photoelectric sensor pieces and progress in artificial intelligence and software algorithms, fast non-destructive detection technologies are able to provide more accurate, reliable, and stable solutions for food quality and safety detection and processing. They are closely integrated with the Internet of Things and intelligent manufacturing, promoting a new wave of innovation in intelligent manufacturing in the food industry. The application of new sensing technology and equipment in the fast, non-destructive detection of food has always been at the forefront of scientific and technological research. This Special Issue aims to focus on the latest research progress of this application and jointly discuss the focus of development of this research direction.
    Keywords: maize ; moldy level ; catalase activity ; hyperspectral image ; data fusion ; feature selection ; fruit quality monitoring ; room-temperature ethylene sensor ; density functional theory ; adsorption energy ; band energy alignment ; apple ; NIR ; size correction ; extinction coefficient ; fruit diameter difference ; acceptability ; benchtop NMR ; mandarins ; NMR ; successive projective algorithm ; uninformative variable elimination ; support vector regression ; Korla fragrant pear ; stone cell content ; intelligent evaluation ; cultivation ; visible/near infrared spectrum ; fresh jujube ; model update ; variable fusion ; defective apples ; apple grading ; deep learning ; object detection ; semantic segmentation ; shrimp ; hot air drying ; quality change ; hyperspectral images ; low field magnetic resonance ; micro Raman ; microfluidic chip ; fungal spores ; crop disease ; numerical simulation ; degree of milling ; multi-scale information fusion ; residual network model ; Bayesian optimization algorithm ; hyperspectral imaging ; maize seeds ; defect detection ; convolutional neural network ; tomato ; leaf mildew ; terahertz time-domain spectroscopy ; near infrared hyperspectral technology ; multi-source information fusion ; YOLOv5 ; walnut kernels ; impurities detection ; small object detection ; liposomes ; high stability ; freshness ; bi-layer indicator ; light penetration depth ; spatial-frequency domain imaging ; depth-resolved ; bruise ; scattering ; near infrared spectroscopy ; vegetables ; anthocyanidins ; fast determination ; Curcumae Longae Rhizoma ; volatile oil ; 60Co ; GC–IMS ; SERS detection ; chromium contamination ; tea sample ; carbimazole hydrolysate ; Au@Ag nanoparticles ; PAEs ; Raman ; DFT ; HF ; theoretical study ; gas sensor ; spoilage monitoring ; early warning ; logistics control ; simulated annealing ; surface-enhanced Raman spectroscopy ; flexible substrate ; polycyclic aromatic hydrocarbons ; in situ detection ; common carp ; texture ; machine learning ; visualization ; n/a ; thema EDItEUR::G Reference, Information and Interdisciplinary subjects::GP Research and information: general ; thema EDItEUR::P Mathematics and Science::PS Biology, life sciences ; thema EDItEUR::T Technology, Engineering, Agriculture, Industrial processes
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  • 14
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    MDPI - Multidisciplinary Digital Publishing Institute
    Publication Date: 2023-02-02
    Description: This reprint collects high-quality manuscripts with a focus on food composition, with special emphasis on chemical characterization, the content of bioactive molecules, contaminants, and analytical aspects. The roles of variety, cultivation, growing conditions, and technological processes on the nutritional quality of foods have been investigated. Studies dealing with the biological activity and health benefits of bioactive food molecules have been also considered.
    Keywords: sweet potato ; variety ; growing location ; starch ; physicochemical properties ; FTIR ; NMR ; β-casein ; secondary structure ; temperature ; pH ; cottonseed ; fourier transform infrared spectroscopy ; glandless ; scanning electron microcopy ; thermogravimetric analysis ; constipation ; probiotic compounds ; gastrointestinal transit rate ; gut microbiota ; colonize ; octopus vulgaris ; cooking liquor ; scomber colias ; canning ; packaging medium ; lipid hydrolysis ; lipid oxidation ; polyene index ; ω3/ω6 ratio ; neuraminidase ; Garcinia atroviridis ; influenza virus ; Nα ; Nε-diacyl-l-lysine ; vegetable oil ; oleogel ; gelator ; oil-binding capacity ; gamma irradiation ; rose hip ; seed oil ; polysaccharides ; carbohydrates ; lipids ; germplasm ; crystalline structure ; thermal properties ; Neopyropia yezoensis ; Koji fermentation ; hepatic steatosis ; obese db/db mouse ; eicosapentaenoic acid ; stachydrine ; betaine ; carnitine ; Cynara cardunculus subsp. scolymus “Carciofo di Paestum” PGI ; green extracts ; 1H NMR and HRMS-based metabolomics ; multivariate data analysis ; C-type starch ; molecular component ; heat properties ; principal component analysis ; honey ; phenolic compounds ; metabolomics ; Greek honey ; chemometrics ; botanical origin ; authenticity ; discrimination ; high-resolution mass spectrometry ; glyphosate ; HPLC-ICP-MS/MS ; white and brown rice ; LOD ; LOQ ; matrix effect ; n/a ; bic Book Industry Communication::G Reference, information & interdisciplinary subjects::GP Research & information: general ; bic Book Industry Communication::P Mathematics & science::PS Biology, life sciences ; bic Book Industry Communication::J Society & social sciences::JF Society & culture: general::JFC Cultural studies::JFCV Food & society
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  • 15
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    MDPI - Multidisciplinary Digital Publishing Institute
    Publication Date: 2023-01-05
    Description: This book focuses on experimental and applied research on sustainable recycling techniques for pavement materials. The recycling of waste materials in pavement infrastructures could be successfully facilitated based on such techniques. Sustainability in civil engineering has attracted more attention in recent decades, the lack of natural resources, serious environmental pollution, and high carbon dioxide emissions are the main issues regarding traditional infrastructure materials. This book provides the most recent innovations and applications of recycling wastes as high-performance pavement materials, aiming to provide methods for producing green low-carbon and durable pavement structures. In particular, several treatment methods and 3D construction techniques are proposed for the efficient recycling of waste materials.
    Keywords: lignin ; waste engine oil ; modified asphalt ; high-temperature performance ; low-temperature performance ; recycled waste plastic ; asphalt binder and mixture ; composite modification ; performance ; compatibility ; asphalt mortar ; asphalt mixture ; fly ash ; high temperature performance ; low temperature property ; moisture susceptibility ; coarse aggregate ; 3D printing ; natural aggregate ; cement-based aggregate ; sustainable construction ; building demolition waste ; unbound granular materials ; shear strength ; resilient modulus ; gradation ; prediction model ; porous asphalt pavement ; high-viscosity modified asphalt ; functional group index ; aging kinetics ; 3D concrete printing ; curing conditions ; mechanical capacity ; solid waste ; anisotropy ; sustainability ; dredged sediment ; cement-stabilized ; NMR ; permeability ; strength ; pore structure ; water transformation ; cement stabilized soil ; fiber-reinforced soil ; mechanical strength ; waste utilization ; Back Propagation Neural Network ; Random Forest ; beetle antennae search ; diversion tunnel ; corrosion ; cement-based materials ; carbonation ; experimental study ; steel slag ; oxalic acid ; expansion ; water erosion ; road performance ; influence mechanism ; road engineering ; stability ; molecular dynamic ; bio-oil asphalt/water emulsion ; particle size ; infrared spectrum analysis ; asphalt pavement ; seashell powder ; high- and low-temperature performance ; water stability ; n/a ; bic Book Industry Communication::T Technology, engineering, agriculture::TB Technology: general issues ; bic Book Industry Communication::T Technology, engineering, agriculture::TB Technology: general issues::TBX History of engineering & technology
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  • 16
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    MDPI - Multidisciplinary Digital Publishing Institute
    Publication Date: 2024-03-28
    Description: Polyoxometalates (POMs) are a large and rapidly growing class of early-transition-metal oxide clusters. POMs are formed via acid-involved condensation reactions from monomeric oxometalate units, thus holding a special position (intermediate state) between monomeric oxometalate units and infinite metal oxide frameworks. POMs continue to show remarkable advances and unexpected surprises in both their fundamentals and applications. The chemical compositions (addenda atoms) of POMs are mainly Mo, W, V, Nb, and Ta, and the heteroatoms of POMs are more variable, including P, As, B, Al, Si, Ge, S, and so on. The wide range of chemical composition variability and the large amount of unusual structural types enable POMs to exhibit a large number of different properties, such as rich solution equilibria, significant chemical and thermal stability, strong acidity, and the ability to act as proton–electron sinks due to their fast and reversible proton-coupled redox processes. Based on their intrinsic multifunctional nature, POMs have significant applications in catalysis, medicine, and materials science, etc. POMs not only can be used widely in different disciplines but can also be combined with polymers, oxides, ionic liquids, or carbonaceous supports to construct new and advanced composite (hybrid) materials, which have important, extensive applications in catalysis, electrode materials, electrocatalysis, photocatalysis, and so on.
    Keywords: vanadium-containing polyoxoniobates ; electrocatalysis ; benzyl alcohol oxidation ; nickel complexes ; polyoxometalate ; Anderson-Evans ; triol ligand ; cation-modulation ; polyoxometalates ; azobenzene ; photo-responsive ; ion-mobility mass spectrometry ; shape characterization ; TiO2 nanowire ; composite film ; bifunctional electrochromic energy storage ; hydrothermal syntheses ; cluster-organic frameworks ; helical chain ; vanadogermanate ; secondary transition metal substituted Ge-V-O clusters ; Anderson structure ; organic synthesis ; molecular catalysis ; green chemistry ; vanadomolybdate ; covalent modification ; hybrid ; decaborate ; DFT ; NMR ; hydrogen evolution reaction ; proton transfer ; octamolybdate ; chromatography ; structural analysis ; titanium ; zirconium ; transition metal substitution ; n/a ; thema EDItEUR::G Reference, Information and Interdisciplinary subjects::GP Research and information: general ; thema EDItEUR::P Mathematics and Science::PN Chemistry ; thema EDItEUR::P Mathematics and Science::PN Chemistry::PNK Inorganic chemistry
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  • 17
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    MDPI - Multidisciplinary Digital Publishing Institute
    Publication Date: 2023-03-07
    Description: This reprint is excellent proof that, despite more than a hundred years of research into hydrogen bonds, they are still an interesting and fundamental topic in the natural sciences. The collected articles deal with various aspects of the existence of hydrogen bonds and show human ingenuity in the field of inventing and applying various techniques, both experimental and theoretical, in order to describe them more fully.
    Keywords: hydrogen bond ; synthon ; crystal structure ; polymorphism ; amino alcohols ; quinaldinic acid ; fluorine ; PDB ; hydrogen bonds ; HBs ; π-hole ; counterions ; molecular electrostatic potential ; AIM ; energy decomposition ; hydrogen bonding ; isotope effects on 13C chemical shifts ; tautomerism ; hydrogen bond energy ; theoretical calculations ; fagopyrins ; conformation ; QTAIM ; NCI ; NMR ; structure determination ; supramolecular chemistry ; water clusters ; natural bond orbitals ; natural resonance theory ; natural bond orders ; Grotthuss proton ordering ; water wires ; glassy water ; quantum cluster equilibrium ; carbene ; N-heterocyclic carbene ; NHC ; imidazol-2-ylidene ; intermolecular interaction ; secondary interaction ; organometallic chemistry ; DFT ; interacting quantum atoms ; aromaticity ; substituent effect ; solvent effect ; tautomers ; nitro group ; amino group ; calixarene ; SAPT ; molecular fragmentation ; host–guest complex ; non-covalent interactions ; spectroscopic signatures ; CPMD ; PIMD ; n/a ; bic Book Industry Communication::M Medicine
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  • 18
    Publication Date: 2024-03-28
    Description: This Special Issue of Biomolecules, “Physics of Protein Folding, Misfolding, and Intrinsic Disorder: A Themed Issue in Honour of Professor Vladimir Uversky on the Occasion of His 60th Birthday”, is a dedication to one of the discoverers of IDPs. This collection is a small token of the respect, admiration, and affection the contributors have for Prof. Vladimir (Volodya) Uversky. It is also a celebration of his illustrious career, and his accomplishments, and contributions to the IDP field that have inspired so many minds worldwide. This Special Issue presents the state of the art as it emerges from the contribution of the community of IDP researchers (IDPers), who have responded to the invitation to give credit to the pioneering work of Prof. Vladimir Uversky aimed at defining the class of disordered proteins and at promoting the attention of scientists toward the existence of “non-globular proteins”. The papers in this collection show the advancement of our knowledge through the application of an integrative structural approach and witnesses at the same time the interest of the IDPer community toward new concepts (i.e., liquid-liquid phase separation) and new methodological frontiers (i.e., the application of machine learning and artificial intelligence to disorder prediction and modelling).
    Keywords: charge clustering ; polyelectrolytes ; average shape of conformational ensembles ; charged-residue patterning ; hydrodynamic radius ; solvent-accessible surface area ; proline content ; conformational compactness ; ellipsoid model ; intrinsically disordered proteins (IDPs) ; intrinsically disordered protein regions (IDRs) ; LC–MS/MS ; IUPred analysis ; Ostrinia nubilalis ; cold hardiness ; intrinsic disorder ; intrinsically disordered proteins ; intrinsic disordered regions ; disorder scale ; disorder propensity ; amino acids ; amino acid bias ; predictive performance ; disorder prediction ; SARS-CoV-2 ; COVID-19 ; IDP ; RNA ; NMR ; pH ; liquid-liquid phase separation ; protein solubility ; protein disorder ; mutations ; bioinformatics ; kinetics ; fluorescence ; site-directed mutagenesis ; protein–protein interactions ; SH2 domains ; Crkl ; Paxillin ; Calvin-Benson-Bassham cycle ; conditionally disordered protein ; history of modern science ; metabolism regulation ; moonlighting protein ; protein-protein interaction ; biomolecular condensates ; machine learning ; predictor ; physical interactions ; phase separation ; liquid–liquid phase separation ; biomineralization ; calcium carbonate ; otoliths ; nucleation pathways ; nickel ; intrinsically disordered regions ; lung cancer ; nmr ; isothermal titration calorimetry ; circular dichroism ; light scattering ; Dss1 ; intrinsically disordered protein ; IDPs ; molecular dynamics ; sequence composition ; SAXS ; membrane-less organelles ; stress ; long foldable segments ; pyHCA ; soluble domains ; protein sequence ; conditional order ; hidden order ; dark proteomes ; intrinsically disordered domains ; coexistence line ; tumor suppressor p53 ; intramolecular interaction ; salt-dependent binding affinity ; counterion condensation theory ; DNA binding ; fluorescence anisotropy ; van’t Hoff ; protein purification ; affinity chromatography ; Tau ; androgen receptor (AF1) ; isoform ; large-scale analysis ; protein structure ; AlphaFold ; canonical protein ; alpha-synuclein ; membrane ; synaptic vesicle ; synapsin ; Parkinson’s ; Myc ; drug targets ; SLiM ; small-molecule inhibitors ; glutamate receptor ; discrete molecular dynamics ; single molecule fluorescence ; integrative structural biology ; unfolded ; unstructured ; flexible ; protein function ; polymer physics ; percolation ; entanglement ; topology ; polymer rheology ; D/E repeats ; K/R repeats ; molecular dynamics simulations ; hub proteins ; multivalency ; transcription factor ; linker length ; heterogeneity ; dimers ; duplexes ; coarse-grained simulation ; molecular mass ; LLPS stability ; FUS ; n/a ; thema EDItEUR::G Reference, Information and Interdisciplinary subjects::GP Research and information: general ; thema EDItEUR::P Mathematics and Science::PS Biology, life sciences
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  • 19
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    MDPI - Multidisciplinary Digital Publishing Institute
    Publication Date: 2023-06-23
    Description: This reprint focuses on the recent progress on fractal and fractional methods in characterizing the physical and mechanical behaviors of geomaterials. Special attention is given to the fractal laws for contact networks/pore structures in soft and granular soils, numerical and theoretical aspects of fractional mechanics for geomaterial with local/nonlocal deformation, anomalous diffusion and conduction phenomena, among others.
    Keywords: nuclear magnetic resonance ; pore size distribution ; fractal dimension ; grain size ; calcareous sand ; quartz sand ; deformation conditions ; relative permeability coefficient ; air-entry value ; void ratio ; model ; saturated permeability coefficient ; maximum pore ; comprehensive proportionality constant ; fractional derivative ; fractional diffusion equation ; fractional advection–dispersion equation ; solute transport ; porous media ; soil–structure interaction ; fractional plasticity ; cyclic loads ; soil–rock mixture ; fractal theory ; particle distribution ; scale effect ; discrete element model ; particle size distribution ; critical state ; shear characteristic ; frozen–thawed soft clay ; fractal characteristics ; NMR ; pore structure ; artificial ground freezing ; laterally loaded piles ; cyclic loading ; unsaturated soil ; pile–soil interaction ; model tests ; particle image velocimetry ; anisotropic stress ; Hostun sand ; resonant column ; maximum shear modulus ; fines content ; equivalent granular void ratio ; hydraulic gradient ; random field ; hydraulic conductivity ; porosity ; concrete–rock ITZ ; permeability ; granular materials ; particle breakage ; relative density ; grading curve ; discrete element method ; ballast ; PSD evolution ; soft soil ; SEM ; microstructure ; cumulative strain ; effective particle diameter ; fractal entropy ; abstract interval ; hydraulic coefficient ; n/a ; bic Book Industry Communication::T Technology, engineering, agriculture::TB Technology: general issues ; bic Book Industry Communication::T Technology, engineering, agriculture::TB Technology: general issues::TBX History of engineering & technology
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  • 20
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    MDPI - Multidisciplinary Digital Publishing Institute
    Publication Date: 2024-04-11
    Description: This Issue focuses on processes related to the research of natural products dereived from plants (Bauhinia forficata, Placolobium vietnamense, Tamarix chinensis, Peperomia obtusifolia, Cymbidium ensifolium, Dendrobium delacourii, Turnera subulata, Eruca sativa, Miconia chamissois and Persea americana) and microorganisms (Streptomyces tricolor, Lacticaseibacillus rhamnosus, Gonatophragmium triuniae, Penicillium bissettii and P. glabrum) as well as spectroscopic data from a significant number of natural products, 13C-NMR data from 504 pentacyclic triterpenoids isolated from plants of the Celastraceae family and UV, IR, 1H and 13C-NMR data of the 192 chromones.
    Keywords: chromone glycosides ; chemical structure ; activity ; benzo-γ-pyrone ; 13C-NMR data ; antimicrobial ; penicillium ; metabolite ; fungi ; natural products ; Gonatophragmium triuniae ; pigments ; bioactivity ; dyeing ; chemical characterization ; biosynthesis ; macrolides ; peptides ; polyketides ; secondary metabolites ; Streptomyces ; structure elucidation ; terpenoids ; Celastraceae ; triterpenes ; quinonemethide ; 13C-NMR ; plant ; natural compounds ; chromatography ; anti-inflammatory ; Miconia chamissois Naudin ; seasonality ; standardized extract ; Cerrado ; Dendrobium delacourii ; Orchidaceae ; α-glucosidase ; anti-adipogenic ; densifloral B ; phoyunnanin E ; phoyunnanin C ; glucosinolate ; glucosylated flavonols ; rocket ; validation ; NMR ; UHPLC/ESI/QTOF ; hyperuricaemia ; avocado biomass ; Alzheimer’s disease ; neuroprotective effect ; avocado seed ; avocado peel ; paper spray mass spectrometry ; Lacticaseibacillus rhamnosus ; yak yoghurt ; antibacterial activity ; purification ; bacteriocin ; Cymbidium ensifolium ; dihydrophenanthrene ; dihydrophenanthrenequinone ; anticancer ; Streptomyces tricolor ; siderophore ; iron-deficiency-induced anemia ; Piperaceae ; Peperomia obtusifolia ; isolation ; cytotoxicity ; antibacterial ; Tamarix chinensis Lour. ; flavonoid substituted polysaccharides ; structural characterization ; anticomplement activity ; quercetin ; Placolobium vietnamense ; placovinones A–D ; benzil and isoflavone derivatives ; NO production inhibition ; “pata-de-vaca” ; phytochemical profile ; bioactive compounds ; antioxidant capacity ; α-amylase inhibition ; SPME technique ; n/a ; thema EDItEUR::T Technology, Engineering, Agriculture, Industrial processes::TB Technology: general issues ; thema EDItEUR::T Technology, Engineering, Agriculture, Industrial processes::TC Biochemical engineering::TCB Biotechnology
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  • 21
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    MDPI - Multidisciplinary Digital Publishing Institute
    Publication Date: 2024-04-11
    Description: "Functional Nanomaterials for Healthcare" is a collection showcasing cutting-edge research in advanced nanomaterials for healthcare applications. As healthcare evolves through science and innovation, these articles provide the latest insights into nanomaterial applications. Researchers have tailored nanomaterials for improved diagnostics, medical imaging, precise drug delivery, tissue engineering, and groundbreaking theranostics. This compilation, written by experts, explores advanced nanomaterial synthesis, functionalization, characterization, and diverse medical uses. Dive into this significant contribution to the field, offering a comprehensive overview of the latest innovations in healthcare nanomaterials for researchers, students, and healthcare professionals.
    Keywords: mitochondrial targeting ; gold nanoparticles ; cancer chemotherapy ; drug delivery ; betulinic acid ; laminin receptor ; zinc oxide nanoparticles ; organic surface deposit ; cytotoxicity assay ; photocatalytic activity ; ROS generation ; toxicity mechanism ; MDA-MB-231 ; HT-29 ; ebselen ; cerium ; ERK1/2 ; STAT-6 ; IL-4 ; STAT-1 ; antimicrobial activity ; carbon nanotubes ; human SP-D ; cancer cells ; apoptosis ; immunotherapy ; Alhydrogel® ; silica nanoparticles ; Bet v 1 ; BM4 ; SiO2 ; allergen ; structural integrity ; alum ; nanoparticles ; antimicrobial resistance ; bacteria ; resistance mechanism ; hyaluronic acid ; adipic acid dihydrazide ; silver nanoparticles ; polymer molecular weight ; antimicrobial ; SARS-CoV-2 ; protein nanoparticles ; vaccines ; nanovaccine ; nanomedicine ; protein-based nanotechnology ; graphene oxide ; biopolymer blends ; biomineralization ; ectopic bone formation ; osteoinduction ; ex vivo analysis ; nanotechnology ; cosmetic ; chitosan ; essential oils ; preservative agents ; metal-organic framework ; cardiovascular diseases ; graphene ; G+ ; PLA ; Grafylon ; scaffold ; neuronal differentiation ; stem cells ; 3D printing ; regenerative medicine ; Curcumin ; Paclitaxel ; triple-negative breast cancer cell lines (4T1 and MDA MB 231) ; metastasis ; capsaicin ; human ; pruritogens ; desensitization ; itch ; polymers ; compartments ; biomedical ; mesoporous silica nanoparticles ; MSN ; porous materials ; functionalisation ; NMR ; HR-MAS NMR ; surface ; COVID-19 ; cationic surfactants ; virucidal activity ; quaternary ammonium compounds ; disinfectants ; nanoprophylaxis ; viral inhibition ; human papillomavirus ; HPV ; pseudovirus ; viral infection inhibition ; nanocomplex formation ; photodynamic therapy ; photosensitizer ; upconversion nanoparticles ; graphene quantum dots ; reactive oxygen species ; green synthesis ; carbon nanomaterials ; biomass ; sustainability ; nanomaterials ; machine learning ; antioxidant ; biopolymers ; therapeutic substances ; incorporation ; biocompatibility ; healthcare ; biomedical applications ; surface characterization ; quantum yield ; label-free detection ; zinc oxide nanostructure ; surface functionalization ; mesoporous polydopamine ; ferric ions ; doxorubicin (DOX) ; hyaluronic acid target modification ; thema EDItEUR::T Technology, Engineering, Agriculture, Industrial processes::TB Technology: general issues ; thema EDItEUR::T Technology, Engineering, Agriculture, Industrial processes::TC Biochemical engineering::TCB Biotechnology
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  • 22
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    MDPI - Multidisciplinary Digital Publishing Institute
    Publication Date: 2024-03-28
    Description: This Special Issue covers the new advances in physical, chemical, and biological processes in energy geoscience, especially for unconventional gases and geothermal energy. Its major topics include (1) depositional and diagenetic processes of geo-energy reservoirs, (2) formation and evolution mechanism of pores and fractures, (3) characterization of organic and mineralogical properties of unconventional geo-energy, (4) fluid flow behaviors in porous media under geological conditions, and (5) exploration, development, and utilization of geo-energy resources (including oil, gas, and geothermal resources).
    Keywords: taphrogenic trough ; Qianshuidi 1 well ; carboniferous strata ; pore structure ; total pore volume ; coalbed methane ; Weibei Field ; gas content ; geological control factors ; Ordos Basin ; pore size distribution ; MICP ; NMR ; pore network model ; tight sandstone ; condensate gas ; volcanic rocks ; Penyijingxi Sag ; Junggar basin ; Carboniferous ; diagenesis ; secondary pores ; organic acid dissolution ; hydrocarbon accumulation ; eastern slope of Mahu sag ; Junggar Basin ; natural gas genesis ; migration characteristics ; carbon isotopes ; light hydrocarbons ; marine shale ; open and semi-open system pyrolysis ; formation pressure ; pore structure evolution ; strike-slip fault ; active period ; Maigaiti Slope ; Tarim Basin ; CBM vertical well ; low production ; Qinshui Basin ; reconstruction potential evaluation ; coal-measure source rock ; input of terrestrial organic matter ; depositional environment ; sedimentary rate ; Jurassic system ; Kuqa Depression ; gossan ore ; ZnFeO4 ; roasting ; preparation ; matrix compressibility ; mercury intrusion porosimetry ; low-temperature nitrogen adsorption ; brittleness index ; tight sandstone gas ; reservoir ; porosity ; geological model ; seismic facies ; paleogeomorphology ; stratigraphic pattern ; seismic forward modeling ; Qinnan depression ; carbon and oxygen isotopes ; organic matter ; fluid migration ; stylolites ; carbonate rock ; thema EDItEUR::G Reference, Information and Interdisciplinary subjects::GP Research and information: general
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  • 23
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    MDPI - Multidisciplinary Digital Publishing Institute
    Publication Date: 2024-03-28
    Description: The need for energy is increasing and at the same time production from the conventional reservoirs is declining quickly. This requires an economically and technically feasible source of energy for the coming years. Among some alternative future energy solutions the most approachable source is from unconventional reservoirs. As the name “unconventional” implies it requires different and challenging approach to characterize and to develop such a resource. This special issue covers some of the technical challenges for developing unconventional energy sources from shale gas/oil, tight gas sand, and coalbed methane.
    Keywords: bedding fractures ; failure criterion ; lamina ; tight oil ; tight sandstone ; finite element simulation ; numerical simulation ; unconventional reservoir ; permeability ; group method of data handling ; artificial neural network ; well logs ; sensitivity analysis ; tight gas reservoir ; multi-fractured horizontal well (MFHW) ; unstable productivity model ; productivity forecast ; influencing factor analysis ; horizontal well with multiple finite-conductivity fractures ; elliptical-shaped drainage ; productivity index ; non-Darcy flow ; pressure-dependent conductivity ; reservoir properties ; void space structure ; porosity ; complex rocks ; NMR ; MICP ; CT ; SEM ; coal-bearing tight sandstone ; organic-rich clasts ; occurrence ; classifications ; formation mechanisms ; Ordos Basin ; hydraulic fracturing ; fracturing fluids ; fluids-rock interaction ; environmental implication ; history matching ; semianalytic model ; unconventional gas reservoirs ; multistage fractured horizontal wells ; fractal theory ; pore structure ; heterogeneity ; NMR measurements ; multifractal analysis ; shale reservoir ; elastic properties ; brittleness ; rock physics ; brittle spot identification ; shale gas ; reservoir characteristics ; gas content ; eastern Sichuan Basin ; the Da’anzhai member ; pulse decay method ; gas adsorption ; dual media ; unconventional core ; natural fracture ; influencing factor ; oil production ; carbonate rock ; basement reservoir ; Jizhong Sub-basin ; dynamic pore network modeling ; shale reservoirs ; water imbibition ; discrete element method ; modified fluid-mechanical coupling algorithm ; injection sequence ; well spacing ; stress shadow effect ; seismic location ; microseismic events ; waveform stacking ; induced seismicity ; CBM ; surfactant ; solid-free drilling fluid ; CBM reservoir wettability ; machine learning ; lithofacies ; umiat ; Alaska ; proppant transportation ; cross fractures ; CFD simulation ; dimensional analysis ; equilibrium proppant height ; coalbed methane ; Lattice Boltzmann method ; gas diffusion ; adsorption–desorption ; pore-scale ; clay minerals ; pore structures ; tight gas reservoirs ; Xujiaweizi Rift ; Northern Songliao Basin ; methane adsorption isotherm ; coal properties ; gradient boosting decision tree ; estimation model ; shale gas reservoir ; geology ; Gibbs excess adsorption ; supercritical adsorption ; gas viscosity ; high voltage spark discharge ; electrohydraulic effect ; electrical conductivity ; drilling ; rock damage ; pressure waves ; water fracturing ; turbulence effect ; Eulerian multiphase modeling ; proppant transport mechanism ; equilibrium height prediction model ; adaptive filtering ; complex noise canceling ; electromagnetic telemetry ; multifractured horizontal wells ; production analysis ; irregular stimulated region ; natural gas hydrate ; seismic modeling ; fractional derivatives ; gas geochemical characteristics ; noble gas ; shale gas evolution ; Large Igneous Province (LIP) ; gas loss ; geological structure ; gas controlling pattern ; neutral surface ; tectonic movement ; Bumu region ; seismic interpretation ; depositional environments characteristics ; Wheeler diagram ; seismic attributes ; heterogeneous sequence ; sample size ; neutron scattering ; mercury injection capillary pressure ; adsorption ; shale ; junggar basin ; hong-che fault zone ; carboniferous ; volcanic reservoir ; main controlling factors of hydrocarbon accumulation ; fracture ; vug ; micro CT ; carbonate ; wave velocity ; amorphous SiO2 ; X-ray diffraction ; X-ray fluorescence spectrometry ; scanning electron microscope ; quantitative analysis ; void ratio ; FEM ; ABAQUS ; matrix porosity ; kerogen porosity ; water saturation ; gas hydrate ; saturation ; deep learning ; recurrent neural network ; molecular simulation ; enhanced oil recovery ; methane ; shale petroleum ; technological development ; patent ; network analysis ; imbibition ; osmosis ; unconventional formations ; EOR ; water flooding ; thema EDItEUR::G Reference, Information and Interdisciplinary subjects::GP Research and information: general ; thema EDItEUR::T Technology, Engineering, Agriculture, Industrial processes::TB Technology: general issues
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  • 24
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    MDPI - Multidisciplinary Digital Publishing Institute
    Publication Date: 2024-03-27
    Description: Proteins represent one of the most abundant classes of biological macromolecules and play crucial roles in a vast array of physiological and pathological processes. The knowledge of the 3D structure of a protein, as well as the possible conformational transitions occurring upon interaction with diverse ligands, are essential to fully comprehend its biological function.In addition to globular, well-folded proteins, over the past few years, intrinsically disordered proteins (IDPs) have received a lot of attention. IDPs are usually aggregation-prone and may form toxic amyloid fibers and oligomers associated with several human pathologies. Peptides are smaller in size than proteins but similarly represent key elements of cells. A few peptides are able to work as tumor markers and find applications in the diagnostic and therapeutic fields. The conformational analysis of bioactive peptides is important to design novel potential drugs acting as selective modulators of specific receptors or enzymes. Nevertheless, synthetic peptides reproducing different protein fragments have frequently been implemented as model systems in folding studies relying on structural investigations in water and/or other environments.This book contains contributions (seven original research articles and five reviews published in the journal Molecules) on the above-described topics and, in detail, it includes structural studies on globular folded proteins, IDPs and bioactive peptides. These works were conducted usingdifferent experimental methods.
    Keywords: mass spectrometric epitope mapping ; gas phase immune complex dissociation ; apparent gas phase dissociation constants ; apparent gas phase activation energies ; ITEM-TWO ; native mass spectrometry ; TRIOBP ; cancer ; deafness ; hearing loss ; mental illness ; schizophrenia ; actin ; cytoskeleton ; disordered structure ; protein aggregation ; solid-state NMR ; ELDOR-detected NMR ; ATP hydrolysis ; ATP analogues ; DnaB helicase ; ABC transporter ; biopesticides ; antifungal activity ; insecticidal activity ; mechanism of action ; transgenic crops ; protein folding ; NMR ; High Hydrostatic Pressure ; ACE2 ; viral spike receptor-binding domain ; SARS-CoV-2 ; transmission ; bioinformatics ; IDP 1 ; binding 2 ; molecular dynamics 3 ; MELD×MD 4 ; advanced sampling 5 ; p53 6 ; MDM2 7 ; NAD(P)H-dependent oxidoreductase ; zinc-containing alcohol dehydrogenase ; cofactor binding and release ; interdomain cleft dynamics ; molecular dynamics simulations ; denatured state ensemble ; protein coil library ; peptides ; intrinsically disordered proteins ; ion-pairing interaction ; side-chain length ; charged amino acids ; β-hairpin ; peptide ; Friedman’s test ; backbone atom coordinate variances and uncertainties ; superimposition ; nanobody ; protein structure ; immunoglobulin domain ; n/a ; thema EDItEUR::G Reference, Information and Interdisciplinary subjects::GP Research and information: general
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  • 25
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    MDPI - Multidisciplinary Digital Publishing Institute
    Publication Date: 2022-02-01
    Description: Nuclear magnetic resonance spectroscopy (NMR) has developed from primarily a method of academic study into a recognized technology that has advanced measurement capabilities within many different industrial sectors. These sectors include areas such as national security, energy, forensics, life sciences, pharmaceuticals, etc. Despite this diversity, these applications have many shared technical challenges and regulatory burdens, yet interdisciplinary cross-talk is often limited. To facilitate the sharing of knowledge, this Special Issue presents technical articles from four different areas, including the oil industry, nanostructured systems and materials, metabolomics, and biologics. These areas use NMR or magnetic resonance imaging (MRI) technologies that range from low-field relaxometry to magnetic fields as high as 700 MHz. Each article represents a practical application of NMR. A few articles are focused on basic research concepts, which will likely have the cross-cutting effect of advancing multiple disciplinary areas.
    Keywords: higher-order structure ; tertiary structure ; fluorescence ; circular dichroism ; NMR ; HOS by NMR ; product characterization ; biopharmaceuticals ; Blastocystis ; 1H NMR ; metabolite extraction, metabolomics ; low-field magnetic resonance ; imaging ; multiphase ; flow measurement ; pipe flow ; two-phase flow ; flow regime characterization ; intermittent flow ; slug flow ; process and reaction monitoring ; MOF ; separation ; binary mixture ; low-field NMR relaxometry ; nuclear magnetic resonance ; mass spectrometry ; urine metabolome ; normal ranges ; personalized metabolic profile ; similarity metrics ; Mahalanobis distance ; chemical shift difference ; peak profile ; relative peak height ; glycosylated proteins ; heteronuclear NMR ; HSQC-TOCSY ; natural abundance ; T2 filter ; glycoprotein ; metabolomics ; paramagnetic ; relaxation ; gadolinium ; layered perovskite-like niobate ; Dion-Jacobson phase ; proton NMR ; oil-based mud ; invasion correction ; permeability ; n/a ; bic Book Industry Communication::G Reference, information & interdisciplinary subjects::GP Research & information: general ; bic Book Industry Communication::P Mathematics & science::PS Biology, life sciences
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  • 26
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    MDPI - Multidisciplinary Digital Publishing Institute
    Publication Date: 2024-03-27
    Description: Since the 1990s, food chemistry opened a new chapter in foods and plants investigation. An increasing attention to secondary metabolites and micro-constituents of nutraceutical interest present in foods has been noticed, supporting previous studies on macronutrient composition. Thanks to positive scientific opinions on the presence of bioactive molecules in plants and foods, the previous vision of exploring foods exclusively from a “caloric” point of view has been changed to looking at foodstuffs as having positive effects on human health.This book focuses on the optimization and validation of advanced analytical methodologies dedicated to the characterization and valorization of foods and plants containing bioactive molecules. Qualitative and quantitative characterization, food security, traceability, and innovation in the field of nutraceutical and functional nutrition will be of particular interest in order to stimulate a dialogue on correct nutrition concepts in a constantly changing cultural, technological, and climate context.
    Keywords: HPTLC-MS coupling ; HPTLC ; negative ion DESI-HR-MS/MS ; anthraquinones ; Chilean mushrooms ; genus Cortinarius ; millet starch ; edible film ; Clove ; GC-MS ; beetroot ; lactic acid bacteria ; betalains ; functional food products ; NMR ; metabolomics ; Brassica oleracea (var. italica) ; organic and conventional pratices ; glucosinolates ; extra-virgin olive oils ; oleuropein ; phenols ; tocopherols ; HPLC-MS ; multivariate statistical data ; 6-gingerol ; 6-shogaol ; commercial formulation ; ginger extract ; green reversed phase high-performance thin-layer chromatography (RP-HPTLC) ; simultaneous analysis ; kaempferol ; Ocimum basilicum ; high performance thin layer chromatography in connection with ultraviolet detection (HPTLC-VIS) ; box-Behnken design ; optimization ; validation ; microalgae ; isolation ; identification ; lipid productivity ; berries ; fruit wines polyphenols identification ; LC–MSn ; whole barley flour ; pearling fractions ; proteins ; β-glucans ; arabinoxylans ; tocols ; phenolic compounds ; antioxidant capacity ; functional food ; thema EDItEUR::G Reference, Information and Interdisciplinary subjects::GP Research and information: general
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    MDPI - Multidisciplinary Digital Publishing Institute
    Publication Date: 2024-04-09
    Description: This book focuses on the design of polymeric delivery systems for biomedical and nanomedicine applications as well as on understanding how such biomaterials interact in the physiological environment. The reader will find an encompassing view on the state-of-the-art of polymeric carriers, showing how current research deals with new stimuli-responsive systems for cancer therapies and biomedical challenges, namely overcoming the skin barrier. The published papers cover topics ranging from novel production methods and insights on hybrid polymers to applications as diverse as nanoparticles, hydrogels and microneedles for antifungal skin therapy, peptide and siRNA delivery, enhanced skin absorption of bioactive molecules, and anticancer therapy. The book comprises one review paper and nine research papers.
    Keywords: osteoarthritis ; monosodium iodoacetate ; p47phox ; PLGA nanoparticles ; reactive oxygen species ; full factorial design ; optimization ; metronidazole ; nanocomposites ; sodium alginate ; chitosan ; PLGA ; hybrid polymers ; chitosan-PLGA polymer ; NMR ; DSC ; FT-IR ; covalent drug conjugation ; therapeutic nanodevice ; polymeric nanoparticles ; cancer therapy ; controlled drug delivery ; redox responsive PEG-block-PLA ; nanocarriers ; disulfide bond ; controlled release ; retinol ; nanosponge ; hydrogel ; Box–Behnken design ; pharmacokinetic ; terbinafine hydrogel ; niacinamide ; polyethene glycol (PEG) 400 ; solvent ; dermal delivery ; finite dose ; porcine skin ; dissolving microneedles ; multiple sclerosis ; PLP ; transdermal delivery ; tyrosol ; nanoparticles ; Design of Experiment (DoE) ; β cyclodextrin ; DNA binding ; glyconanoparticles ; immunotherapy ; infectious diseases ; mannose receptors ; nutraceuticals ; n/a ; thema EDItEUR::T Technology, Engineering, Agriculture, Industrial processes::TB Technology: general issues
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    MDPI - Multidisciplinary Digital Publishing Institute
    Publication Date: 2022-02-01
    Description: It is now clearly established that some proteins or protein regions are devoid of any stable secondary and/or tertiary structure under physiological conditions, but still possess fundamental biological functions. These intrinsically disordered proteins (IDPs) or regions (IDRs) have peculiar features due to their plasticity such as the capacity to bind their biological targets with high specificity and low affinity, and the possibility of interaction with numerous partners. A correlation between intrinsic disorder and various human diseases such as cancer, diabetes, amyloidoses and neurodegenerative diseases is now evident, highlighting the great importance of the topic. In this volume, we have collected recent high-quality research about IDPs and human diseases. We have selected nine papers which deal with a wide range of topics, from neurodegenerative disease to cancer, from IDR-mediated interactions to bioinformatics tools, all related to IDP peculiar features. Recent advances in the IDPs/IDRs issue are here presented, contributing to the progress of knowledge of the intrinsic disorder field in human disease.
    Keywords: alpha-synuclein ; NMR ; secondary structure propensity ; pre-structured motifs (PreSMos) ; intrinsically disordered protein ; ubiquitin-proteasome system ; intrinsically disordered proteins ; protein misfolding ; molecular recognition features ; cancer ; neurodegenerative diseases ; protein degradation ; EPR spectroscopy ; isothermal titration calorimetry ; protein-ligand interaction ; site-directed spin labeling ; protein structural dynamics ; WASp interacting protein ; protein–protein interactions ; actin ; cytoskeleton remodeling ; SH3 domain ; proline-rich motif ; single nucleotide variants ; interface core and rim ; human disease ; intrinsically disordered regions ; linear motifs ; gene duplications ; de novo ; evolutionary origin ; circular dichroism ; flexibility ; fluorescence ; importin ; isothermal titration calorimetry (ITC) ; molecular docking ; nuclear magnetic resonance (NMR) ; nuclear protein 1 (NPR1) ; peptide ; Methyl-CpG-binding protein 2 (MeCP2) ; Rett syndrome ; intrinsically disordered protein (IDP) ; protein stability ; protein-DNA interaction ; proteostasis ; ubiquitin independent degradation ; NADH-26S proteasome ; n/a ; bic Book Industry Communication::G Reference, information & interdisciplinary subjects::GP Research & information: general ; bic Book Industry Communication::P Mathematics & science::PS Biology, life sciences
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    MDPI - Multidisciplinary Digital Publishing Institute
    Publication Date: 2024-03-31
    Description: Brown algae comprise approx. 2040 species grown in various climatic conditions. They represent a reservoir of various bioactive compounds, including fucoidan, alginate, phlorotannins, and fucoxanthins. They have shown an array of applications in pharmaceutical and medical fields. Hence, the Guest Editor invites all interested authors to submit their contributions to the current issue in Marine Drugs entitled “Bioactive Compounds from Brown Algae”. It aims to highlight different aspects of bioactive compounds found in brown algae, in either research or review articles. Specifically, we are interested in downstream processes, chemistry, biotechnology, and applications of, for example, heteropolysaccharides and other brown algae bioactives. In addition, the structure elucidation and enzymatic modification of these components are also within the scope of the present Issue.
    Keywords: hepatic steatosis ; lipogenesis ; seaweed ; polyphenol ; fucoidans ; fucoidanases ; glycosidic linkages ; molecular masses ; NMR ; structure–activity relationships ; fucoidan ; cancer ; VEGF ; gene expression ; toxicity ; Dictyosiphon foeniculaceus ; retinal pigment epithelium ; glioblastoma ; astrocytes ; uveal melanoma ; 7-phloro-eckol ; HepG2/CYP2E1 cells ; oxidative stress ; apoptosis ; anti-lung cancer ; brown algae ; human lung carcinoma A-549 cells ; oversulfation ; Sargassum aquifolium ; phlorotannins ; antifungal ; larvicidal ; brown seaweeds ; biological activities ; anti-inflammatory ; antioxidant ; coastal area ; crude lipid extract ; Sargassum ilicifolium ; gut microbiota ; bioaccessibility ; short-chain fatty acids ; prebiotics ; gastrointestinal tract ; noise ; hearing loss ; dieckol ; PFF-A ; alginate ; laminarin ; bioactivity ; thema EDItEUR::M Medicine and Nursing
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    MDPI - Multidisciplinary Digital Publishing Institute
    Publication Date: 2024-03-27
    Description: This Reprint Book highlights and overviews the most important and novel aspects of chiral auxiliary and chirogenesis in different natural/physical sciences and in modern technologies. In particular, some newly emerging classes of molecules used for these purposes have been described. Furthermore, some important experimental and theoretical issues associated with the chirality field have been addressed. This book consists of one review article and six research papers and is of interest for general chemistry readership, including graduate and post-graduate students, and for researchers specializing in the fields of chirality and stereochemistry
    Keywords: pillar[5]arene ; planar chirality ; chiral resolution ; racemization kinetics ; supramolecular chemistry ; self-induced diastereomeric anisochronism (SIDA) ; enantiomeric analysis ; molecular association ; NMR ; diffusion ; molecular chirality ; self-disproportionation of enantiomers (SDE) ; indole ; asymmetric synthesis ; organocatalysis ; transition-metal catalysis ; C-N bond formation ; enantioselective ; heterocycles ; porphyrinoids ; multinuclear complexes ; chiral ligands ; circular dichroism ; paramagnetic NMR ; magnetochemistry ; porphyrin ; guanidine ; host–guest binding ; chirality ; DFT ; TD-DFT simulation ; induced optical activity ; stereodynamic chirality probe ; exciton coupling ; circularly polarized luminescence ; sergeants-and-soldiers ; majority-rule ; polysilane ; polyfluorenevinylene ; polyfluorene ; mirror symmetry breaking ; parity violation ; n/a ; thema EDItEUR::G Reference, Information and Interdisciplinary subjects::GP Research and information: general
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    MDPI - Multidisciplinary Digital Publishing Institute
    Publication Date: 2024-03-27
    Description: This theme issue is to celebrate Professor Robert Verpoorte’s 75th birthday. Prof. Verpoorte has been working in Leiden University over 40 years. There is no need to dwell upon the contributions of Dr. Verpoorte to plant-derived natural products research during his whole life. Dr. Verpoorte was a highly productive scientist throughout his academic career, with over 800 scientific publications in the form of research papers, books, and book chapters. His research interests are very diverse, cover- ing numerous topics related to plant-based natural products such as plant cell biotech- nology, biosynthesis, metabolomics, genetic engineering, and green technology, as well as the isolation of new biologically active compounds. He has left indelible footprints in all these fields, and he is widely recognised as a pioneer in the work of the biosynthesis of indole alkaloids, NMR-based metabolomics, and green technology in natural products production. As close friends and colleagues who have been in nearly daily contact with him over the last 20 years viewing all of these remarkable scientific contributions, we felt compelled to recognize this by the publication of a Special Issue of this journal dedicated to him.Thus, this Special Issue has now finally been released with the help of many of his colleagues and former students as a token of our gratitude to his impressive work.The Special Issue covers five main natural products topics: (1) chemical profiling and metabolomics, (2) separation/isolation and identification of plant specialized metabolites, (3) pharmacognosy of natural products to identify bioactive molecules from natural prod- ucts, (4) novel formulation of natural products, and (5) overview of natural products as a source of bioactive molecules.
    Keywords: natural extract ; glycerin ; chemical profiling ; centrifugal partition chromatography ; 13C nuclear magnetic resonance ; cosmetic industry ; Psychotria malayana Jack ; type 2 diabetes ; α-glucosidase inhibitors ; LC-MS ; metabolomics ; molecular docking ; colorectal cancer ; HCT 116 ; telomerase ; telomerase inhibitor ; berberine ; downregulation ; cell cycle arrest ; telomere erosion ; molecular imaging ; direct analysis in real-time mass spectrometry ; ephedra alkaloids ; ephedrine ; methylephedrine ; Ephedra sinica ; natural products ; dereplication ; databases ; spectroscopy ; taxonomy ; molecular structures ; lignans ; secoisolariciresinol ; RNA interference ; flax ; osmotic stress ; 1H-NMR ; ionic liquids ; oxypeucedanin hydrate ; byakangelicin ; A. dahurica ; back-extraction ; enrichment ; plum brandy ; GC-FID-MS ; enzyme inhibition assay ; antibacterial assay ; effect-directed analysis ; bioassay ; botanicals ; health food ; protein tyrosine phosphatases (PTPs) ; PTP-MEG2 ; phloridzin ; glucose-uptake ; Eleutherococcus senticosus ; fruits ; eleutherosides ; nutri-pharmacological ; herbs ; inflammation ; docking ; NuBBE database ; chalcones ; Nacobbus aberrans ; nematicidal activity ; α-terthienyl ; stigmasterol ; quercetagetin derivatives ; 9-O-angeloyl-retronecine N-oxide ; alkaloid ; Solanaceae ; tropane ; indole ; pyrrolidine ; Datura ; terpenoid ; signaling ; chemical cue ; kairomone ; potentiation ; cytotoxic activity ; NMR ; Ononis diffusa ; Ononis variegata ; oxylipins ; toronjil ; Mexican agastache ; aromatic plants ; weld ; Reseda luteola L. ; natural yellow dye ; μ-analysis ; micro-extraction of wool ; UHPLC ; fingerprinting ; flavones ; structure elucidation ; n/a ; thema EDItEUR::G Reference, Information and Interdisciplinary subjects::GP Research and information: general
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    Publication Date: 2024-03-27
    Description: The G.B. Elyakov Pacific Institute of Bioorganic Chemistry of the Far-Eastern Branch of the Russian Academy of Sciences (PIBOC FEB RAS) was founded in 1964 in Vladivostok in the Far East of Russia. Over many years, we have been carrying out studies on the natural products of both marine and terrestrial origin. In collaboration with many Russian and foreign scientists, we have investigated many hundreds of diverse biomolecules, including steroids and terpenoids, quinoid compounds and alkaloids, polysaccharides and lipids, enzymes and lectins, proteins, and peptides. The Institute has a collection of marine microorganisms (KMM) PIBOC, which includes more than 4000 strains of marine bacteria and more than 1000 strains of marine fungi. The biological activity of natural compounds is also being studied. This book includes the 14 manuscripts which covered almost all aspects of PIBOC research activity in the fields of bioorganic chemistry, biochemistry, organic synthesis of natural compounds, marine microbiology, and genetic engineering, and we hope it will provide interesting new information for scientists working in these fields.
    Keywords: polyhydroxylated steroids ; NMR spectra ; starfish ; Anthenoides laevigatus ; cytotoxicity ; soft agar assay ; kainic acid ; domoic acid ; dysiherbaine ; neodysiherbaine A ; marine bacteria ; whole genome sequence ; porin ; amino acids composition ; bilayer lipid membrane ; pore-forming activity ; spatial structure ; phlorotannins ; phlorethols ; anticancer activity ; colorectal cancer ; radiosensitizer ; radiotherapy ; 1,4-naphthoquinones ; quinoid compounds ; thioglycosides ; quinone-sugar conjugates ; cytotoxic activity ; antibiotic activity ; histochrome ; echinochrome A ; oxidative degradation ; HPLC–DAD–MS ; NMR ; actinoporin ; sea anemone ; Heteractis crispa ; anti-migratory activity ; glycosphingolipids ; cerebrosides ; peroxidation products ; structure elucidation ; allylic thioether ; ESI-MS ; GC-MS ; mass spectra ; glass sponge ; isomalabaricanes ; Stelletta sp. ; marine sponge ; terpenoid ; Cobetia amphilecti ; Cobetia litoralis ; Cobetia pacifica ; Cobetia marina ; Cobetia crustatorum ; identification markers ; alkaline phosphatase PhoA ; lanosterol 14-alpha demethylase ; flavonoids ; enzyme inhibition ; surface plasmon resonance ; spectral titration ; molecular docking ; Zobellia ; genomes ; polysaccharide lyase family 7 ; alginate utilization system ; paralogs ; orthologs ; recombinant phospholipase A1 ; Yersinia pseudotuberculosis ; inclusion bodies ; fusion protein ; green fluorescent protein ; porin gene expression ; antibiotic stress ; phenotypic heterogeneity ; n/a ; thema EDItEUR::G Reference, Information and Interdisciplinary subjects::GP Research and information: general
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    MDPI - Multidisciplinary Digital Publishing Institute
    Publication Date: 2022-08-12
    Description: Metabolomics entails the comprehensive characterization of the ensemble of endogenous and exogenous metabolites present in a biological specimen. Metabolites represent, at the same time, the downstream output of the genome and the upstream input from various external factors, such as the environment, lifestyle, and diet. Therefore, in the last few years, metabolomic phenotyping has provided unique insights into the fundamental and molecular causes of several physiological and pathophysiological conditions. In parallel, metabolomics has been demonstrating an emerging role in monitoring the influence of different manufacturing procedures on food quality and food safety. In light of the above, this collection includes the latest research from various fields of NMR-based metabolomics applications ranging from biomedicine to data mining and food chemistry.
    Keywords: NMR metabolomics ; human plasma ; COVID-19 ; exhaled breath condensate ; nanoparticles exposure ; metabolomics ; colorectal cancer ; nuclear magnetic resonance ; surgery ; relapse ; phenotyping ; nuclear magnetic resonance spectroscopy ; coffee beans ; coffee processing ; coffee varieties ; post-harvest treatment ; NMR spectroscopy ; neonatal sepsis ; EOS ; LOS ; preterm birth ; NMR ; biomarkers ; clustering ; artificial intelligence ; machine learning ; deep learning ; health science ; n/a ; bic Book Industry Communication::G Reference, information & interdisciplinary subjects::GP Research & information: general ; bic Book Industry Communication::P Mathematics & science::PS Biology, life sciences ; bic Book Industry Communication::P Mathematics & science::PS Biology, life sciences::PSB Biochemistry
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    MDPI - Multidisciplinary Digital Publishing Institute
    Publication Date: 2024-04-11
    Description: This collection of articles focuses on different aspects of the study of organic conductors. Recent progress in both theoretical and experimental studies is covered in this Special Issue. Papers on a wide variety of studies are categorized into representative topics of chemistry and physics. Besides classical studies on the crystalline organic conductors, applied studies on semiconducting thin films and a number of new topics shared with inorganic materials are also discussed.
    Keywords: organic π-radical ; molecular conductor ; phthalocyanine ; three-dimensional network ; three-dimensional electronic system ; organic conductors ; bis(ethylenedithio)tetrathiafulvalene (BEDT-TTF) ; bis(ethylenediseleno)tetrathiafulvalene (BEST) ; bis(ethylenedithio)tetraselenafulvalene (BETS) ; electrical resistivity ; magnetic susceptibility ; X-ray analysis ; charge-ordered state ; quantum chemical calculations ; Madelung energy ; magnetic property ; reversible transformation ; spin ladder ; nodal line semimetal ; single-component molecular conductor ; conductivity ; DOS ; tight-binding model ; interacting electrons in one dimension ; electronic and lattice instabilities ; renormalization group method ; X-ray diffraction ; single crystal ; electron density ; molecular orbital ; single-component molecular conductors ; extended-TTF dithiolate ligands ; gold dithiolate complexes ; (BETS)2Fe1−xGaxCl4 ; π-d interaction ; NMR ; charge glass ; heat capacity ; electric current ; electric voltage ; Boson peak ; chirality ; tetrathiafulvalene ; crystal structures ; band structure calculations ; hydrogen bonding ; charge-transfer salts ; (TMTTF)2X ; deuteration ; anions ; charge transport ; tunnel junction ; MOCVD ; quantum well ; co-doping ; solar cells ; (TMTSF)8(I3)5 ; (TMTSF)5(I3)2 ; (TMTSF)4(I3)4·THF ; organic conductor ; crystal structure ; high pressure ; DFT ; MP2 ; organic superconductors ; Beechgard salts ; Maxwell-Garnett approximation ; high-Tc ; pressure effect ; Dirac electron system ; resistivity ; magnetoresistance ; synchrotron X-ray diffraction ; band calculation ; correlated electron materials ; layered organic conductor ; unconventional superconductivity ; vortex dynamics ; d-wave pairing symmetry ; superconducting gap structure ; magnetic field ; flux-flow resistivity ; charge-ordered insulator ; electric double layer transistor ; organic field-effect transistor ; π–d system ; Mott insulator ; strongly correlated electron system ; multiferroic ; dielectric ; photoconductor ; organic semiconductors ; molecular orbitals ; pyroelectricity ; temperature modulation ; molecular ferroelectrics ; radiative temperature control ; thermal diffusion model ; lithium niobate ; first-principles calculation ; density-functional theory ; charge ordering ; hybrid functional ; electronic structure ; nickel–dithiolene complex ; cycloalkane substituent ; crystalline organic charge-transfer complexes ; disordered systems ; overlap integrals ; extended Hückel approximation ; Dirac electrons ; zero-gap semiconductors ; merging of Dirac cones ; n/a ; thema EDItEUR::T Technology, Engineering, Agriculture, Industrial processes::TB Technology: general issues ; thema EDItEUR::T Technology, Engineering, Agriculture, Industrial processes::TD Industrial chemistry and manufacturing technologies::TDC Industrial chemistry and chemical engineering
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    MDPI - Multidisciplinary Digital Publishing Institute
    Publication Date: 2022-11-17
    Description: This Special Issue focuses on the effects of hydrostatic pressure on biological systems and the use of these effects for exploring the structure, function, and molecular dynamics of biological macromolecules and their ensembles. Here, we present a selection of papers highlighting new experimental findings and new theoretical concepts in high-pressure biosciences. In these studies, the authors combine pressure perturbation approaches with NMR and optical spectroscopy, kinetic and thermodynamic techniques, functional genomics and transcriptomics, and molecular dynamics simulations to gain new insights into the conformational dynamics of proteins and nucleic acids and to better understand the mechanisms of high-pressure adaptation in piezophiles. The articles collected in this issue demonstrate the unique exploratory potential of the pressure perturbation approach for biochemistry, biophysics, mechanistic enzymology, and evolutionary biology.
    Keywords: protein folding ; NMR ; high hydrostatic pressure ; thermodynamic stability ; protein–ligand binding ; high pressure ; Martian salts ; perchlorate ; BSA ; ANS ; viroid ; hydrostatic pressure ; temperature ; structure–activity relationship ; RNA World ; n/a ; G-quadruplex ; i-motif ; volumetric properties ; pressure-temperature phase diagram ; thermodynamics ; hepatitis B ; DNA ; oligo ; FRET ; FTIR ; spectroscopy ; pressure ; volume change ; TMPyP4 ; deep-sea adaptations ; compressibility ; cavities ; potential energy landscape ; yeast ; Saccharomyces cerevisiae ; high-pressure response ; genetic manipulation ; transcriptomics ; piezophysiology ; Anfinsen’s dogma ; native state N ; unfolded state U ; fibril state F ; protofibrils ; hen lysozyme ; circular dichroism ; 1H NMR spectroscopy ; atomic force microscopy ; cytochrome P450 reductase ; conformational change ; pressure-perturbation spectroscopy ; protein hydration ; reduction kinetics ; stop-flow spectroscopy ; Sorghum bicolor ; bic Book Industry Communication::G Reference, information & interdisciplinary subjects::GP Research & information: general ; bic Book Industry Communication::P Mathematics & science::PS Biology, life sciences ; bic Book Industry Communication::P Mathematics & science::PS Biology, life sciences::PSB Biochemistry
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    MDPI - Multidisciplinary Digital Publishing Institute
    Publication Date: 2022-10-25
    Description: In this Special Issue, we present the state of the art in the field of pig genetics and genomics, including the identification of gene candidates linked to important pig traits and to nutritional modifications, with the aim of collecting the most recent advances. The published manuscripts focused on high-throughput methodologies, such as RNA sequencing, ATAC-seq, MACE-seq, chip-seq, and RRBS, and covered other fields of pig genetics. The pig (Sus scrofa) is the most common large mammal in the world. The Sus genus includes domestic pig and wild boar. Since the draft reference genome sequence of S. scrofa was assembled in 2012, the processes of identification of genes related to important phenotypic traits and of search of genetic markers for pig selection have been significantly refined. In addition, the newest wide-range high-throughput techniques, including microarrays, next-generation sequencing, and the recent PacBio sequencing platform providing ultra-long sequencing reads, allow identifying gene mutations and gene candidates throughout the whole genome, transcriptome, or epigenome and estimating quantitative traits important for breeding as well as the genetic backgrounds of inherited diseases.
    Keywords: HMOX1 gene ; promoter ; transcriptional regulation ; Hezuo Tibetan pig ; AQP3 ; pig ; intramuscular fat ; adipogenesis ; proliferation ; litter size ; total number born alive ; SNP (single nucleotide polymorphism) ; GWAS (Genome-Wide Association Studies) ; heat stress ; Duroc ; RNA-Seq ; NMR ; metabolome ; fatness ; obesity ; extracellular matrix ; fat deposition ; lipid metabolism ; NGS ; genetically modified pigs ; genome modifications ; transgenic pigs ; genetic engineering ; disease models ; recombinant proteins ; xenotransplantation ; xenoantigen ; coagulation system dysregulation ; CRISPR/Cas9 system ; non-homologous DNA ends joining (NHEJ) ; TIDE analysis ; off-target ; skeletal muscle fiber ; meat quality ; metabolic diseases ; lncRNA ; RNA-seq ; porcine β-defensin 2 ; CRISPR/Cas9 ; antimicrobial peptide ; disease-resistant animals ; porcine alveolar macrophages ; DNMT3B ; DNA methylation ; isoform ; TNF-α ; pigs ; fatty acids ; 3′quant mRNA-seq ; nutrigenomics ; TRIM26 ; antiviral response ; IFN-β ; poly (I:C) ; VSV ; PRRSV ; seminal plasma ; endometrium ; global gene expression ; microarray ; alternative splicing ; transcript ; protein ; domain ; single nucleotide polymorphism ; hypothalamus ; puberty ; circRNAs ; pubertal genes ; Duroc pigs ; growth traits ; weighted single-step GWAS ; SNP ; gene expression ; congenital defects ; transcriptomics ; swine ; Sus scrofa ; precision medicine ; lymphatic system ; whole-genome sequencing ; SNP array genotyping ; n/a ; bic Book Industry Communication::G Reference, information & interdisciplinary subjects::GP Research & information: general ; bic Book Industry Communication::P Mathematics & science::PS Biology, life sciences ; bic Book Industry Communication::P Mathematics & science::PS Biology, life sciences::PSV Zoology & animal sciences
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    KIT Scientific Publishing | KIT Scientific Publishing
    Publication Date: 2024-04-11
    Description: This work offers three solutions tailored to specific applications to overcome NMR challenges in the micro-domain. As the first sub-topic of this work, different potential electrode designs, compatible with NMR technique, are suggested and experimentally evaluated. As the second focus point, this work tackles multinuclear detection challenges. In parallel, a low-cost, broadband insert is discussed to enhance the sensitivity of standard NMR coils when a small sample volume is available.
    Keywords: Broadband ; NMR sensor ; Micro-coil ; MEMS ; MRI ; NMR ; Kernresonanzspektroskopie ; Magnet-Resonanz-Tomographie ; Mikrospule ; Sensor ; Breitband ; thema EDItEUR::T Technology, Engineering, Agriculture, Industrial processes::TG Mechanical engineering and materials
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    MDPI - Multidisciplinary Digital Publishing Institute
    Publication Date: 2024-04-11
    Description: Renewable energy and clean storage technologies are at the forefront of the world’s fight against climate change, including the UN-led move towards a carbon-neutral society. Because these complex technologies require more ‘critical’ metals and elements than fossil fuel-based technologies, the demands for raw materials in their manufacturing are skyrocketing and are projected to continue to increase into the foreseeable future.With ore grades on a steep decline, huge amounts of low-grade ores will have to be mined and processed to satisfy the world’s current and future demands for ‘critical’ metals and elements. Expansion of mining and mineral processing operations would mean more mining-related wastes—tailings, waste rocks and acid mine drainage (AMD)—notorious for their devastating and long-term destructive impacts on the environment. This Special Issue explored repurposing/reprocessing of tailings and AMD treatment cost reduction as promising alternatives to manage mine wastes more sustainably. It also includes articles on the critical roles of redox conditions and galvanic interactions on mine waste stability, hydrogeochemical controls on waste rock weathering, and climate change impacts on AMD formation in closed mines.
    Keywords: acid mine drainage ; life cycle simulation ; global warming ; earth system model ; RCP2.6 ; RCP8.5 ; copper recovery ; microbial fuel cell ; electricity generation ; microbial community ; secondary materials ; management ; absorption ; precipitation ; mine waste ; drainage ; water quality ; geochemistry ; hydrogeology ; modelling ; contamination ; batch experiments ; lead ; zinc ; immobilization ; remediation ; Kabwe ; Zambia ; abandoned mine ; groundwater flow analysis ; backfilling ; copper slag reprocessing tailings ; geopolymer ; microstructure ; NMR ; iron hydroxide ; iron oxyhydroxide ; nickel ore ; fly ash ; concrete aggregate ; calcite ; goethite ; hematite ; magnetite ; quartz ; scheelite ; fluorite ; depressant ; ferrous sulfate ; selective flotation ; mine water treatment ; milk of lime ; sodium sulfide ; sodium hydroxide ; arsenic-containing tailings ; copper mine tailings ; magnetic susceptibility ; sampling ; metals ; phytoremediation ; heavy metals ; mine tailings ; endemic species ; native species ; alkaline flotation wastewater ; waste rock ; mining waste material ; coal gangue ; red mud ; prevention ; dynamic leaching ; laterite ; alkali-activated ; alumino-silicates ; I-optimal ; response surface methodology ; optimization ; Acidithiobacillus ; biomining ; comparative genomics ; gold processing effluents ; Fe-Al bimetallic particles ; electrochemical reduction ; Cu-sulfide ore ; Nussir ; Ulveryggen ; Røros VMS deposit ; leaching tests ; submarine weathering conditions ; on-land weathering conditions ; n/a ; thema EDItEUR::T Technology, Engineering, Agriculture, Industrial processes::TB Technology: general issues::TBX History of engineering and technology
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    MDPI - Multidisciplinary Digital Publishing Institute
    Publication Date: 2022-07-06
    Description: The use of polymers in biological applications is defined by the interactions promoted between living organisms and polymeric chains, which are generally associated with the polymers’ hydrophilic and hydrophobic behaviors. However, these water-friendly structures are also very useful for other applications, such as the adsorption of pollutants from sewage water. The modulation of the final properties of water-soluble and insoluble polymers tends to define the spectra of features associated with their final applications.
    Keywords: poly(lactic acid) ; water emulsions ; water dispersions ; film formation ; waterborne coating ; microcapsule ; self-healing ; core material ; clad ratio ; poly(vinyl alcohol) ; glycerol ; microplastics ; biodegradation ; toxicity ; marine water ; thermoresponsive polymers ; hydrophobic transitions ; lower critical solution temperature ; functionalized materials ; contact angle ; drug delivery ; PBCA ; molecular weights ; biodegradable polymers ; NMR ; Advanced Polymer Chromatography™ ; chitosan ; sustainable development ; circular economy ; biopolymers ; n/a ; bic Book Industry Communication::G Reference, information & interdisciplinary subjects::GP Research & information: general ; bic Book Industry Communication::P Mathematics & science::PS Biology, life sciences
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    MDPI - Multidisciplinary Digital Publishing Institute
    Publication Date: 2022-02-01
    Description: The marine environment is considered one of the most important sources of natural bioactive compounds with extremely rich biodiversity. Marine glycans are remarkable molecules, playing a determinant role in biological processes. Marine сarbohydrate-containing substances have drawn increasing attention in the field of biomedicine for their various biological activities, such as antitumor, antivirus, hypoglycemic, immunomodulatory, and anticoagulant. These compounds obtained from marine sources, such as algae, microbes, and animals, are usually biodegradable and biocompatible, and exhibit biological properties that contribute to the discovery of a wide range of new bioactive substances with special pharmacological properties of interest to medicine. Carbohydrate-based compounds include glycans, glycoproteins, proteoglycans, glycolipids, and low-molecular and complex glycosides of differential origin. Many of the polysaccharides allow for loading lower drug dosages, which may lead to a drastic reduction of the side effects caused by the drugs. In addition, the structure of polysaccharides can be relatively easily modified in order to synthesize derivatives with desirable characteristics for drug delivery. Complexes on the basis of carbohydrates are often prepared to improve their functional properties. In this Special Issue, we seek to contribute to the discussion of various aspects of marine carbohydrate-containing compounds and provide a unique platform for a new concept for their use in medicine in order to continue to facilitate further research in this area.
    Keywords: chitosan-gentamicin conjugate ; antimicrobial ; anti-inflammatory ; scald repair ; sulfated polysaccharides ; galactans ; green seaweed ; NMR ; immunostimulation ; inflammatory mediators ; carrageenan ; lipopolysaccharide ; macromolecular structure ; nonspecific resistance to lipopolysaccharide ; cytokines ; enteric infections ; salmonellosis ; glyceroglycolipid metabolism ; phosphate starvation ; transcriptome ; glyceroglycolipid homeostasis ; chitosan ; polyelectrolyte complex ; cytokine ; nitric oxide ; anti-inflammatory activity ; Ulva pertusa ; polysaccharides ; colitis ; antioxidant ; exopolysaccharide ; structure ; Vibrio alginolyticus ; Epidermist ; chitosan oligosaccharides ; inflammation cytokines ; intestine ; oxidative status ; oxidative stress ; Porphyridium marinum ; high pressure homogenizer ; antibacterial activity ; anti-biofilm activity ; anti-cancer activity ; alginate lyase ; cold-adapted ; exo/endo-type ; Alteromonas portus ; oligosaccharide ; antioxidant activity ; exopolysaccharides ; scandium ; theranostic ; cancer cell lines ; proliferation ; laminarin ; fucoidan ; gastrointestinal tract ; microbiome ; swine ; post-weaning ; antibiotic alternatives ; n/a ; bic Book Industry Communication::M Medicine
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    MDPI - Multidisciplinary Digital Publishing Institute
    Publication Date: 2022-02-24
    Description: Plants have been the sources of important pharmaceuticals, flavoring agents, and agrochemicals. The antimalarial drugs artemisinin and quinine; the anticancer drugs taxol, etoposide, and vinca alkaloids; the sugar-free sweetening agents stevioside and rebaudiosides; and antifeedant azadiractin are good examples of important plant-based drugs, food additives, and agrochemicals currently on the market. Despite these and many other successes, there are significant challenges to discovering and developing commercially important natural products from plants, such as procuring plant materials in large quantities, separating active constituents from complex mixtures, and undesirable qualities, such as low solubility or poor chemical or metabolic stability of active constituents. Dr. James D. McChesney has contributed immensely to overcoming the inherent challenges associated with discovering and developing products modeled from plant-based natural product leads. His research on artemisinin, taxol, galanthamine, podophyllotoxin, and stevia sweet glycosides exemplifies the magnitude of these contributions. His extensive work on the structural modification of taxol led to the discovery and development of the anticancer agent TPI 287, a third-generation taxane analog that is currently undergoing clinical trials. Dr. McChesney has had a long, distinguished teaching and research career, has authored more than 225 research publications, and holds more than 60 patents. He is a past president and Fellow of the American Society of Pharmacognosy and a Fellow of the AAAS. He has mentored many graduate students, post-docs, and junior faculty members who hold prominent positions in natural products research establishments in the US and worldwide. We wish to dedicate this Special Issue Book Version to celebrate the eightieth birthday of Dr. McChesney, a prolific thinker with abundant inventiveness in the field of natural product chemistry and pharmacognosy.
    Keywords: Magnoliaceae ; GC-FID ; GC-MS ; mosquito control ; 1-decanol ; 1-octanol ; larvicidal activity ; deterrent ; biopesticides ; Persea americana Mill. ; avocado oil ; triglyceride ; fatty acid ; UHPLC/ESI-MS ; GC/MS ; quality evaluation ; Calu-3 cell line ; cancer chemotherapy ; drug resistance ; poly(ε-caprolactone) ; poly(ethylene glycol) ; isoflavonoids ; polyisoprenylated benzophenones ; propolis ; botanical sources ; oxyresveratrol ; Artocarpus lakoocha ; DNA damaging ; pro-oxidant ; medicinal plants ; cancer ; Ethiopia ; phytochemistry ; endophytic fungus ; Teratosphaeria ; teratopyrones ; naphtho-γ-pyrones ; nigerasperone A ; recombinant monoamine oxidase-A ; monoamine oxidase-B ; neurological disorder ; enzyme kinetics ; molecular docking ; inhibition activity ; flavonoid ; Atractylodes macrocephala ; wheat bran ; processing ; NMR ; atractylon derivatives ; isolation and identification ; Machaerium Rimachi 12161 ; machaerifurogerol ; 5-epi-machaerifurogerol ; machaeriol A–C ; machaeridiol A–C ; isoflavonoid ; MRSA ; VRE ; gram negative bacteria ; Torreya taxifolia ; plant pathogenic fungi ; Botryosphaeria dothidea ; malaria ; phytotoxin ; γ-lactam alkaloids ; Momordica charantia ; cucurbitane-type triterpene glycosides ; charantoside XV ; α-amylase ; α-glucosidase ; anti-inflammatory activity ; in silico study ; in vitro propagation ; medicinal crops ; phytomedicines ; Stevia rebaudiana ; HPTLC ; HPLC methods ; mass spectrometry dissociation pattern ; endocyclic and exocyclic diterpene glycosides ; scale up ; UHPLC/Q-TOF-MS analysis ; glycerin ; process contaminants ; 3-monochloropropane-1,2-diol esters ; glycidyl esters ; glycyrrhizin ; SARS-CoV-2 ; surface plasmon resonance ; autodocking ; n/a ; bic Book Industry Communication::G Reference, information & interdisciplinary subjects::GP Research & information: general ; bic Book Industry Communication::P Mathematics & science::PS Biology, life sciences
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    MDPI - Multidisciplinary Digital Publishing Institute
    Publication Date: 2022-02-24
    Description: This book was devoted to the latest advances achieved in the antibacterial field, with a focus on the recent efforts made to develop new antimicrobial agents with novel modes of action, and a perspective on future directions of this line of research. Antimicrobial resistance has become a major threat to global health, and the twenty-two published articles here reported put in evidence that the discovery and development of new antibiotics are extremely challenging. The antimicrobial research covers a wide area, spanning from the design of new compounds, also supported by molecular modeling techniques, their synthesis and characterization, and biological tests.In this context, the current crisis caused by the COVID-19 pandemic, but also older threats, such as the human immunodeficiency virus or the hepatitis C virus, require greater attention than ever.The research works described in this book provide an extremely useful example of the results achieved in the field of antibacterial drug development. The search for new chemical entities was approached starting from both natural and synthetic compounds and addressing different targets. In addition, recent findings were presented and discussed highlighting the strategies to fight bacterial resistance. Detailed references to the state-of-the-art can be found in this book.We strongly encourage the wide group of readers to explore the book that we are presenting, to get inspired to develop new approaches for the diagnosis and treatment of antibacterial diseases, and to circumvent resistance issues.
    Keywords: saccharin ; tetrazole ; 1,3,4-thiadiazole ; H7PX glioma cells ; antimicrobial screening ; antioxidant capacity ; oxidative stress ; natural products ; medicinal plants ; anti-infective agents ; alternative infection models ; antibacterial ; anticancer ; GC-MS ; LIBS ; Moringa oleifera ; seed extract ; MRSA ; marine bisindole alkaloids ; antibiofilm activity ; adjuvants agents ; VBNC cells ; indole ; thioxothiazolidine ; antibacterial activity ; antifungal activity ; computer-aided prediction ; docking ; Mur B ; CYP 51 ; plant compounds ; diarrhea ; selectivity ; compounds screening ; quorum sensing inhibition ; molecular docking ; AMP ; antimicrobial activity ; antiviral activity ; bacteriocin ; COVID-19 ; disinfectant ; Lactobacillus plantarum ; plantaricin ; carbon nanotubes ; quaternary ammonium groups ; hyperbranched dendritic polymers ; antibacterial properties ; anti-cyanobacterial properties ; 3D-printing ; dental polymer ; antibacterial agent ; coating ; mesoporous silica nanoparticles ; polydimethylsiloxane ; Leishmania tropica and infantum ; antileishmanial agents ; lucanthone analogues ; amitriptyline analogues ; quinolizidine-derived compounds ; molecular modelling studies ; covalent inhibitor ; MurA ; cyclobutenaminone ; irreversible ; methicillin-resistant Staphylococcus aureus ; essential oils ; Origanum majorana ; Rosmarinus officinalis ; Thymus zygis ; biofilm inhibition and eradication ; urushiol ; 3-pentylcatechol ; 3-pentadecylcatechol ; Helicobacter pylori ; antimicrobial ; triple therapy ; atopic dermatitis ; skin barrier ; cutaneous dysbiosis ; Staphylococcus aureus ; microbial therapy ; drug delivery systems ; tris(1H-indol-3-yl)methylium ; turbomycin ; indole derivatives ; antibacterial action ; overcoming of drug resistance ; biological activities ; essential oil ; extract ; Thymus mastichina ; imidazole and imidazolium salts ; amino acid ; antibacterial agents ; aggregation ; lipophilicity ; antimicrobial peptide ; biomembranes ; ESKAPE ; antibiotic resistance ; NMR ; molecular dynamics ; biophysics ; sequence alignment ; lytic infection ; antibiotic-resistance ; Mycobacterium tuberculosis ; Acinetobacter baumannii ; Pseudomonas aeruginosa ; phage production ; magistral phage ; pulmonary delivery ; oral administration ; topical delivery ; Pinus cembra L. ; Pinus mugo Turra ; Picea abies L. ; Abies alba M. ; chemical investigation ; HS-GC/MS ; antioxidant activity ; tuberculosis ; mycobactins ; furan ; siderophores ; drug design ; bioisosterism ; drug resistance ; n/a ; bic Book Industry Communication::G Reference, information & interdisciplinary subjects::GP Research & information: general
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    MDPI - Multidisciplinary Digital Publishing Institute
    Publication Date: 2024-03-28
    Description: A total of 16 original research articles. Contributions from 10 countries from 3 continents. Organic synthesis towards novel heterocyclic compounds. Fully characterized inorganic and organic molecules including X-ray crystallographic analysis. Cyclization reactions, reactivity of aromatic compounds and improved synthetic methodologies of important intermediate compounds.
    Keywords: heterocycle ; piperazine ; pyrimidine ; DABCO ; nucleophilic displacement ; chlorination ; [1,3]-H shift ; aza-Michael addition ; DFT calculations ; dimethyl acetylenedicarboxylate ; isoxazolo[3,4-b]quinolin-3(1H)-one ; pyrazolines ; curcuminoids ; nitrogen heterocycles ; cytotoxic ; DNA binding ; MDR reversal ; oxygen-nitrogen heterocycles ; 11a,12-dihydrobenzo[b]benzo[5,6][1,4]oxazino[2,3-e][1,4]oxazine ; disulfur dichloride ; o-aminophenol ; condensation ; 4-anilino-quin(az)olines ; hinge binder ; conformational flexibility ; kinase inhibitor design ; imine ; Schiff base ; X-ray crystallographic analysis ; Cu(II) complex ; gamma-amino acid ; ruthenium ; carbonyl complex ; azopyridine ; anion radical ; electronic structure ; magnetic properties ; chalcogenophene ; heterocycles ; ligands ; pyridine derivatives ; thiophene derivatives ; aminocyclopentitol ; bicyclic aziridine ; water chemistry ; nucleophilic substitution ; homopiperazine ; X-ray structure ; C–C bond length ; 15N-NMR ; catechol ; alkyne ; thiol-alkyne click reaction ; domino reactions ; bromination ; intramolecular SN displacement ; carbocyclic hydantoins ; N-1 substituted hydantoin ; spiro hydantoins ; imidazolidine-2,4-diones ; stereochemistry ; NMR ; HRMS ; GIAO ; ring closing ; Au-nanoparticles ; NaBH4 ; amino-substituted fused oxazolocoumarin ; fused oxazolocoumarins ; chemoselective reduction ; o-hydroxynitrocoumarins ; benzimidazole ; nucleophilic aromatic substitution ; thiosemicarbazone ; n/a ; thema EDItEUR::G Reference, Information and Interdisciplinary subjects::GP Research and information: general
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    MDPI - Multidisciplinary Digital Publishing Institute
    Publication Date: 2022-05-06
    Description: Dear Colleagues,Supramolecular systems (calixarenes, cyclodextrins, polymers, peptides, etc.) have attracted special attention due to their excellent therapeutic properties for biomedical applications such as gene and drug delivery. Numerous biomaterials-based supramolecular systems have been developed in the last decade for enhancing of biocompatibility and pharmacological activity. In particular, supramolecular nanomaterials are considered a hot research topic, because nanomedicine has become an interesting tool for the treatment of genetic diseases or cancer. Nevertheless, novel systems and their properties are being continuously studied, contributing to the development of efficient delivery systems.This Special Issue provides and highlights current progress in the use of the supramolecular systems for boosting gene and drug delivery. Preparation, characterization, and use of these systems, as well as the latest developments in this research field, are especially welcome.Authors are encorauged to submit original research articles and reviews in this promising research field.
    Keywords: β-cyclodextrin-based nanosponge ; phenylethylamine ; 2-amino-4-(4-chlorophenyl)thiazole (AT) ; gold nanoparticles ; carrier of therapeutic agents ; ferritin ; drug delivery ; tumor targeting ; half-life extension ; PAMAM dendrimers ; folic acid ; mRNA ; gene expression ; long acting injectables ; poly(l-lactic acid) ; poly(butylene adipate) ; block copolymers ; aripiprazole ; microparticles ; sustained release ; cationic calix[4]arenes ; liposomes ; nucleic acids ; transfection efficiency ; doxorubicin ; encapsulation ; adenine–uracil base pair ; complementary hydrogen bonded drug carrier system ; controlled drug delivery ; supramolecular nanogels ; selective cytotoxicity ; supramolecular self-assembled ribbon-like structures (SRLS) ; Congo red (CR) ; doxorubicin (Dox) ; bovine serum albumin (BSA) ; immunoglobulin light chain λ (Lλ) ; heat aggregated immunoglobulins (HAI) ; dynamic light scattering (DLS) ; elution volume (Ve) ; multi-walled carbon nanotube ; photothermal therapy ; indocyanine green ; synergistic strategy ; cancer treatment ; targeted drug delivery ; pillararene ; host:guest ; supramolecular ; hydrophobic ; ITC ; NMR ; magnetoliposomes ; microfluidics ; oral drug delivery ; magnetite nanoparticles ; n/a ; bic Book Industry Communication::G Reference, information & interdisciplinary subjects::GP Research & information: general ; bic Book Industry Communication::P Mathematics & science::PN Chemistry
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    Publication Date: 2022-12-01
    Description: Das Poster präsentiert die Ergebnisse des kombinierten Einsatzes von NMR und LIBS zur Verfolgung von Feuchtigkeit und Schadionen in Baustoffen. Es wurden dazu mit zwei Sandsteine und zwei zementäre Baustoffe kapillare Saugversuche durchgeführt. Die Materialien wurden 5 mm tief in Natriumchloridlösungen einer Konzentration von 1 mol/l und 4 mol/l getaucht. Mit NMR wurde der Feuchteanstieg, mit LIBS der Chloridionenanstieg ermittelt. Ergebnisse sind unter anderem, dass die Feuchte den Ionen immer vorauseilt. Außerdem ist die Anstiegsgeschwindigkeit direkt abhängig vom Porensystem und von der Lösungskonzentration.
    Description: poster
    Keywords: ddc:550 ; NMR ; LIBS ; Transportprozesse ; Ionentransport ; Feuchtetransport
    Language: German
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    MDPI - Multidisciplinary Digital Publishing Institute
    Publication Date: 2024-04-11
    Description: Unconventional reservoirs are usually complex and highly heterogeneous, such as shale, coal, and tight sandstone reservoirs. The strong physical and chemical interactions between fluids and pore surfaces lead to the inapplicability of conventional approaches for characterizing fluid flow in these low-porosity and ultralow-permeability reservoir systems. Therefore, new theories and techniques are urgently needed to characterize petrophysical properties, fluid transport, and their relationships at multiple scales for improving production efficiency from unconventional reservoirs. This book presents fundamental innovations gathered from 21 recent works on novel applications of new techniques and theories in unconventional reservoirs, covering the fields of petrophysical characterization, hydraulic fracturing, fluid transport physics, enhanced oil recovery, and geothermal energy. Clearly, the research covered in this book is helpful to understand and master the latest techniques and theories for unconventional reservoirs, which have important practical significance for the economic and effective development of unconventional oil and gas resources.
    Keywords: TA1-2040 ; T1-995 ; shale gas ; permeability ; prediction by NMR logs ; matrix–fracture interaction ; faults ; remaining oil distributions ; unconventional reservoirs ; coal deformation ; reservoir depletion ; carbonate reservoir ; nanopore ; fracturing fluid ; pseudo-potential model ; shale reservoirs ; matrix-fracture interactions ; multi-scale fracture ; succession pseudo-steady state (SPSS) method ; fluid transport physics ; integrated methods ; chelating agent ; dissolved gas ; non-equilibrium permeability ; effective stress ; fractal ; fracture network ; spontaneous imbibition ; tight oil ; porous media ; 0-1 programming ; the average flow velocity ; geothermal water ; micro-fracture ; pore types ; pore network model ; petrophysical characterization ; nitrogen adsorption ; analysis of influencing factors ; mudstone ; rheology ; velocity profile ; shale permeability ; flow resistance ; global effect ; tight sandstones ; fractal dimension ; contact angle ; temperature-resistance ; fractured well transient productivity ; reservoir classifications ; deep circulation groundwater ; viscosity ; NMR ; fractional diffusion ; lattice Boltzmann method ; multiporosity and multiscale ; fractal geometry ; imbibition front ; productivity contribution degree of multimedium ; wetting angle ; pH of formation water ; enhanced oil recovery ; isotopes ; tight sandstone ; fracture diversion ; shale ; SRV-fractured horizontal well ; low-salinity water flooding ; shale gas reservoir ; tight reservoirs ; fracture continuum method ; tight oil reservoir ; Lucaogou Formation ; hydraulic fracturing ; clean fracturing fluid ; recovery factor ; flow regimes ; local effect ; complex fracture network ; pore structure ; gas adsorption capacity ; polymer ; non-linear flow ; conformable derivative ; production simulation ; analytical model ; enhanced geothermal system ; multi-scale flow ; experimental evaluation ; extended finite element method ; fluid-solid interaction ; groundwater flow ; well-placement optimization ; thickener ; imbibition recovery ; equilibrium permeability ; slip length ; large density ratio ; clay mineral composition ; finite volume method ; volume fracturing ; influential factors ; sulfonate gemini surfactant ; thema EDItEUR::T Technology, Engineering, Agriculture, Industrial processes::TB Technology: general issues::TBX History of engineering and technology
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    MDPI - Multidisciplinary Digital Publishing Institute
    Publication Date: 2022-01-31
    Description: The book entitled Medicinal Plants and Natural Product Research describes various aspects of ethnopharmacological uses of medicinal plants; extraction, isolation, and identification of bioactive compounds from medicinal plants; various aspects of biological activity such as antioxidant, antimicrobial, anticancer, immunomodulatory activity, etc., as well as characterization of plant secondary metabolites as active substances from medicinal plants.
    Keywords: SB1-1110 ; QH301-705.5 ; Q1-390 ; adaptation ; phytochemicals ; antioxidant activity ; Ophiopogon ; secondary metabolites ; Moringa oleifera ; drug discovery ; high-resolution melt curve (HRM) analysis ; catechin ; validation ; sickle cell anemia ; Terminalia macroptera ; Eastern Himalayas ; antioxidant ; P. niruri ; traditional medicine ; DNA barcoding ; allergy ; ?-glucosidase ; ethnobotany ; bioprospecting ; GC-MS ; TQ-ESI-MS ; processing ; mountain plants ; ethnobotanic ; antimicrobial ; activity ; Amazonian ; rbcL ; inflammation ; Pseudomonas aeruginosa ; Nirgundi ; cluster analysis ; plant-food ; ethnopharmacology ; HPLC ; Ficus hirta ; Immulina® ; mechanism of action ; stingless bees ; Brunfelsia ; health ; sesquiterpenoids ; antimicrobial activity ; Moraceae ; Liriope ; NMR ; plant metabolite ; UPLC ; oxidative stress ; antibacterial ; scavenger ; mast cells ; Malian medicinal plants ; essential oil ; Arbutus unedo L. ; Ecuador ; DPPH ; ayahuasca ; Asphodelus ; aerial parts ; antifungal ; saline habitats ; chaste tree ; nutraceuticals ; P. alliaceae ; immunLoges® ; bioproduct ; S. reticulata ; Biophytum umbraculum ; flavonoids ; scopoletin ; carboline alkaloids ; Chrysanthemum coronarium L. ; traditional knowledge ; antioxidants ; anthracene derivatives ; Tetragonula ; caffeoylquinic acids ; BHT ; Eucalyptus ; natural products ; Lannea velutina ; antibiotic resistance ; mass spectrometry ; free radical ; medicinal plants ; cytotoxicity ; skin diseases ; harvest ; proanthocyanidins ; different solvents ; ethnomedicine ; Burkea africana ; basil varieties
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    Frontiers Media SA
    Publication Date: 2024-04-04
    Description: This eBook is a collection of articles from a Frontiers Research Topic. Frontiers Research Topics are very popular trademarks of the Frontiers Journals Series: they are collections of at least ten articles, all centered on a particular subject. With their unique mix of varied contributions from Original Research to Review Articles, Frontiers Research Topics unify the most influential researchers, the latest key findings and historical advances in a hot research area! Find out more on how to host your own Frontiers Research Topic or contribute to one as an author by contacting the Frontiers Editorial Office: frontiersin.org/about/contact
    Keywords: weak interactions ; transient biointeractome ; NMR ; Biophysics ; molecular structure ; Proteins ; Nucleic Acids ; complexes ; thema EDItEUR::P Mathematics and Science::PD Science: general issues
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    MDPI - Multidisciplinary Digital Publishing Institute
    Publication Date: 2024-03-27
    Description: Noncovalent interactions are the bridge between ideal gas abstraction and the real world. For a long time, they were covered by two terms: van der Waals interactions and hydrogen bonding. Both experimental and quantum chemical studies have contributed to our understanding of the nature of these interactions. In the last decade, great progress has been made in identifying, quantifying, and visualizing noncovalent interactions. New types of interactions have been classified—their energetic and spatial properties have been tabulated. In the past, most studies were limited to analyzing the single strongest interaction in the molecular system under consideration, which is responsible for the most important structural properties of the system. Despite this limitation, such an approach often results in satisfactory approximations of experimental data. However, this requires knowledge of the structure of the molecular system and the absence of other competing interactions. The current challenge is to go beyond this limitation. This Special Issue collects ideas on how to study the interplay of noncovalent interactions in complex molecular systems including the effects of cooperation and anti-cooperation, solvation, reaction field, steric hindrance, intermolecular dynamics, and other weak but numerous impacts on molecular conformation, chemical reactivity, and condensed matter structure.
    Keywords: solvent effect ; hydrogen bond ; NMR ; condensed matter ; polarizable continuum model ; reaction field ; external electric field ; proton transfer ; halogen bond ; phosphine oxide ; 31P NMR spectroscopy ; IR spectroscopy ; non-covalent interactions ; spectral correlations ; Reaction mechanism ; first-principle calculation ; Bader charge analysis ; activation energy ; transition state structure ; conventional and non-conventional H-bonds ; empirical Grimme corrections ; lattice energy of organic salts ; computation of low-frequency Raman spectra ; confinement ; solid-state NMR ; molecular dynamics ; interfaces and surfaces ; substituent effect ; aromaticity ; adenine ; Lewis acid–Lewis base interactions ; tetrel bond ; pnicogen bond ; triel bond ; electron charge shifts ; proton dynamics ; carboxyl group ; CPMD ; DFT ; IINS ; IR ; Raman ; crystal engineering ; halogen bonding ; azo dyes ; QTAIM ; dispersion ; ketone–alcohol complexes ; density functional theory ; hydrogen bonds ; molecular recognition ; vibrational spectroscopy ; gas phase ; benchmark ; pinacolone ; deuteration ; heavy drugs ; histamine receptor ; hydrogen bonding ; receptor activation ; n/a ; thema EDItEUR::G Reference, Information and Interdisciplinary subjects::GP Research and information: general
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    MDPI - Multidisciplinary Digital Publishing Institute
    Publication Date: 2024-04-05
    Description: The metabolomics approach, defined as the study of all endogenously-produced low-molecular-weight compounds, appeared as a promising strategy to define new cancer biomarkers. Information obtained from metabolomic data can help to highlight disrupted cellular pathways and, consequently, contribute to the development of new-targeted therapies and the optimization of therapeutics. Therefore, metabolomic research may be more clinically translatable than other omics approaches, since metabolites are closely related to the phenotype and the metabolome is sensitive to many factors. Metabolomics seems promising to identify key metabolic pathways characterizing features of pathological and physiological states. Thus, knowing that tumor metabolism markedly differs from the metabolism of normal cells, the use of metabolomics is ideally suited for biomarker research. Some works have already focused on the application of metabolomic approaches to different cancers, namely lung, breast and liver, using urine, exhaled breath and blood. In this Special Issue we contribute to a more complete understanding of cancer disease using metabolomics approaches.
    Keywords: QH301-705.5 ; QD415-436 ; Q1-390 ; cell transporters ; pharmacodynamics ; cell growth ; in vitro study ; metabolomic signatures ; endometabolome ; lung cancer ; metabolomics ; chemometric methods ; bladder cancer ; mTOR ; metabolite profiling ; metabolic pathways ; hepatocellular carcinoma ; glutamate ; senescence MCF7 ; breath analysis ; bio actives ; biomarker ; gas chromatography–mass spectrometry (GC–MS) ; GC-MS ; lung ; omics ; nutraceuticals ; glutaminase ; metabolism ; acylcarnitines ; Erwinaze ; Kidrolase ; glutathione ; targeted metabolomics ; apoptosis ; SLC1A5 ; essential amino acids ; cancer progression ; ASCT2 ; HR MAS ; alanine ; analytical platforms ; volatile organic compound ; glutaminolysis ; isotope tracing analysis ; asparaginase ; vitamin E ; breast cancer ; prognosis ; early diagnosis ; tocotrienols ; NMR ; prostate cancer ; in vitro ; cancer ; MDA-MB-231 ; thema EDItEUR::P Mathematics and Science::PS Biology, life sciences
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    MDPI - Multidisciplinary Digital Publishing Institute
    Publication Date: 2024-04-05
    Description: This book is a printed edition of the Special Issue Looking Forward to the Future of Heparin: New Sources, Developments and Applications that was published in Molecules
    Keywords: QD1-999 ; Q1-390 ; alginate ; n/a ; edema ; Heparin Red ; solid lipid nanoparticles ; Fe3O4·DA-BSA/HA ; dermatan sulfate ; sulfated alginate ; porcine heparin ; theranostics ; low-molecular-weight heparin ; Arixtra® ; biomaterials ; hepcidin ; ovarian cancer ; iron oxide nanoparticles ; heparin-induced thrombocytopenia ; bone morphogenetic protein (BMP) ; hyaluronic acid (HA) ; crude heparin ; platelets ; resistance ; sclerostin ; LMWH ; gremlin ; low molecular weight heparin (LMWH) ; low molecular weight glycosaminoglycans ; human plasma ; single crystal X-ray structure ; iron homeostasis ; noggin ; super paramagnetic iron oxide nanoparticles (SPION) ; manufacturing methods ; paclitaxel (PTX) ; brain injury ; bovine heparin ; inflammation ; qNMR ; antithrombin ; reference standard ; quantitative NMR ; enoxaparin ; danaparoid sodium ; NMR ; GDNF ; orthogonal multi-analytical methods ; ternary complex ; heparan sulphate ; serglycin ; bovine serum albumin (BSA) ; HSQC ; recombinant expression ; heparin ; heparin oligosaccharides ; functional assay ; BMP antagonists ; intestinal lymphatic absorption ; size exclusion chromatography ; heparin coating ; diagnosis ; bioreactor ; anemia ; proteoglycan ; heparin process ; PCA ; chemometric ; fluorescent probe ; pharmacopeia ; affinity chromatography ; component quantitative analysis ; Fondaparinux sodium ; perylene diimide dyes ; thrombin inhibition ; extended physicochemical characterization ; cisplatin ; glycosaminoglycans ; TGF-? ; chondroitin sulfate ; dalteparin ; sequence and compositional investigations ; molecular weight ; magnetic resonance imaging (MRI) ; industrial ; LC-MS ; iduronic acid conformation ; heparan sulfate ; growth and differentiation factor (GDF) ; assay ; subarachnoid hemorrhage ; thema EDItEUR::P Mathematics and Science::PN Chemistry
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    Frontiers Media SA
    Publication Date: 2024-04-05
    Description: RNA enveloped viruses comprise several families belonging to plus and minus strand RNA viruses, such as retroviruses, flavoviruses and orthomyxoviruses. Viruses utilize cellular lipids during critical steps of replication like entry, assembly and egress. Growing evidence indicate important roles for lipids and lipid nanodomains in virus assembly. This special topic covers key aspects of virus-membrane interactions during assembly and egress, especially those of retroviruses and Ebola virus (EBOV). Virus assembly and release involve specific and nonspecific interactions between viral proteins and membrane compartments. Retroviral Gag proteins assemble predominantly on the PM. Despite the great progress in identifying the factors that modulate retroviral Gag assembly on the PM, there are still gaps in our understanding of precise mechanisms of Gag-membrane interactions. Studies over the last two decades have focused on the mechanisms by which other retroviral Gag proteins interact with membranes during assembly. These include human immunodeficiency virus (HIV), Rous sarcoma virus (RSV), equine infectious anemia virus (EIAV), Mason-Pfizer monkey virus (M-PMV), murine leukemia virus (MLV), and human T-lymphotropic virus type (HTLV-1). Additionally, assembly of filoviruses such as EBOV also occurs on the inner leaflet of the PM. The articles published under this special topic highlight the latest understanding of the role of membrane lipids during virus assembly, egress and release.
    Keywords: QR1-502 ; QK1-989 ; Q1-390 ; NMR ; Matrix ; membrane ; Gag ; Ebola ; VP40 ; retroviruses ; HIV 1 ; thema EDItEUR::P Mathematics and Science::PS Biology, life sciences::PSG Microbiology (non-medical)
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    MDPI - Multidisciplinary Digital Publishing Institute
    Publication Date: 2024-04-05
    Description: Sol–gel technology is a contemporary advancement in science that requires taking a multidisciplinary approach with regard to its various applications. This book highlights some applications of the sol–gel technology, including protective coatings, catalysts, piezoelectric devices, wave guides, lenses, high-strength ceramics, superconductors, synthesis of nanoparticles, and insulating materials. In particular, for biotechnological applications, biomolecules or the incorporation of bioactive substances into the sol–gel matrix has been extensively studied and has been a challenge for many researchers. Some sol–gel materials are widely applied in light-emitting diodes, solar cells, sensing, catalysis, integration in photovoltaic devices, and more recently in biosensing, bioimaging, or medical diagnosis; others can be considered excellent drug delivery systems. The goal of an ideal drug delivery system is the prompt delivery of a therapeutic amount of the drug to the proper site in the body, where the desired drug concentration can be maintained. The interactions between drugs and the sol–gel system can affect the release rate. In conclusion, the sol–gel synthesis method offers mixing at the molecular level and is able to improve the chemical homogeneity of the resulting composite. This opens new doors not only regarding
    Keywords: QD1-999 ; Q1-390 ; silsesquioxanes ; thiol-ene click reaction ; conformal coating ; multi-layer ; oxyfluoride glass-ceramics ; nanocrystal ; lithium lanthanum titanium oxide ; surface plasmon resonance ; chlorogenic acid ; thin-disk laser ; biomedical applications ; biomaterials ; potential step voltammetry ; mechanical analysis ; metal oxides ; biocompatibility ; tungsten oxide ; Li-ion batteries ; sol-gel technique ; optical properties ; bioactivity ; LiMnxFe(1?x)PO4 ; computer-aided design (CAD) ; hybrid materials ; resistive random access memory (RRAM) ; poly(?-caprolactone) ; Yb-doped glasses ; electrochemical impedance spectroscopy ; organic–inorganic hybrid materials ; carbon coating ; ultrasonic spray deposition ; 1D structure ; hydrophobic coatings ; sol-gel ; organic-inorganic hybrids ; composites ; paper ; wettability ; pseudo-diffusion coefficient ; lithium-ion battery ; cytotoxicity ; X-ray diffraction analysis ; TG-FTIR ; Fourier transform infrared spectroscopy (FTIR) analysis ; photoluminescence ; cell proliferation ; cell cycle ; aluminosilicate glasses ; finite element analysis (FEA) ; optical sensors ; hollow sphere ; TG-DSC ; NMR ; cotton fabric ; organic thin-film transistor (OTFT) ; one transistor and one resistor (1T1R) ; sol–gel method ; SiO2–based hybrids ; sol-gel method ; in situ water production ; thema EDItEUR::P Mathematics and Science::PN Chemistry
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    MDPI - Multidisciplinary Digital Publishing Institute
    Publication Date: 2023-12-21
    Description: G-quadruplexes (G4s) are nucleic acids secondary structures that form in DNA or RNA guanine (G)-rich strands. In recent years, the presence of G4s in microorganisms has attracted increasing interest. In prokaryotes, G4 sequences have been reported in several human pathogens. Bacterial enzymes able to process G4s have been identified. In viruses, G4s have been suggested to be involved in key steps of the viral life cycle: They have been associated with the human immunodeficiency virus (HIV), herpes simplex virus 1 (HSV-1), human papilloma virus, swine pseudorabies virus, and other viruses’ genomes. New evidence shows the presence of G4s in parasitic protozoa, such as the causative agent of malaria. G4 binding proteins and mRNA G4s have been implicated in the regulation of microorganisms’ genome replication and translation. G4 ligands have been developed and tested both as tools to study the complexity of G4-mediated mechanisms in the viral life cycle and as therapeutic agents. Moreover, new techniques to study G4 folding and their interactions with proteins have been developed. This Special Issue will focus on G4s present in microorganisms, addressing all the above aspects.
    Keywords: R5-920 ; RC109-216 ; bacteria ; folding ; co-translational refolding ; RecQ helicase ; regulatory element ; conformational dynamics ; G4Hunter ; NDPK ; fluorescence ; pseudorabies virus ; Epstein-Barr virus (EBV) ; structure-activity relationship ; PhenDC3 ; eukaryotic hosts ; Herpesvirus ; translation suppression ; turn-on ligands ; co-transcriptional folding ; Herpesviridae ; G-quadruplex ; nucleoside diphosphate kinase ; nucleic acids ; nucleic acids conformation ; bioinformatics ; protein–DNA interaction ; aptamers ; deinococcus ; Alphaherpesvirinae ; EBNA1 ; G4 ; virus ; human papillomaviruses ; S. cerevisiae ; genome stability ; G-quadruplexes ; metastable structure ; genome evolution ; pyridostatin ; alphaherpesviruses ; structure ; protozoa ; genome ; G-quadruplex ligand ; NMR ; microbes ; DNA ; protein-mRNA interactions ; G-quadruplex formation ; immediate early promoters ; bic Book Industry Communication::M Medicine
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  • 55
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    MDPI - Multidisciplinary Digital Publishing Institute
    Publication Date: 2024-04-05
    Description: Natural products hold a prominent position in the current discovery and development of drugs and have diverse indications for both human and animal health. Plants, in particular, play a leading role as a source of specialized metabolites with medical effects. Other organisms, such as marine and terrestrial animals and microorganisms, produce very important drug candidate molecules. Specialized metabolites from these varied natural sources can be used directly as bioactive compounds or drug precursors. In addition, due to their broad chemical diversity, they can act as drug prototypes and/or be used as pharmacological tools for different targets. Some examples of natural metabolites that have been developed into useful medical drug are cardiotonic digoxin from Digitalis sp., antimalarial artemisinin from Artemisia annua, anti-cancer taxol from Taxus sp., or podophyllotoxin from Podophyllum peltatum, which served as a synthetic model for the anti-cancer etoposide. The study of natural products is still attracting great scientific attention and their current importance, as a valuable lead for drug discovery, is undebatable. I cordially invite authors to contribute original articles, as well as survey articles, that give the readers of Molecules **MOLECULES NEEDS TO BE ITALICIZED** updated and new perspectives on natural products in drug discovery, including but not limited to natural sources, identification and separation of bioactive phytochemicals, standardization, new biological targets, pre-clinical and clinical trials, pharmacological effects/side effects, and bioassays.
    Keywords: QH301-705.5 ; Q1-390 ; dihydrochalcones ; cytotoxicity-guided ; n/a ; harpagoside ; biotechnology ; synergy ; Imperata cylindrica ; 5?-dimethylchalcone (DMC) ; antioxidant activity ; marine resources ; phenolic derivatives ; secondary metabolites ; antimicrobial agents ; antimicrobial resistance ; metabolomics ; Humulus lupulus ; chromatography ; stereochemistry ; FSE ; cytokines ; cytotoxic activity ; glutamate ; angiogenesis ; traditional medicine ; Ca2+ ; L6 cell ; human colon cancer cell lines ; siphonous green algae ; anti-inflammatory activity ; Phyllanthus chamacristoides ; spectroscopic analysis ; Physcomitrella patens ; Leishmania mexicana mexicana ; dementia ; prenylated phenolic compounds ; T2DM ; HPLC-ESI-microTOF-Q-MS/MS ; Eruca sativa ; Dryopteris fragrans ; chemosystematics ; 2? ; cerebellum ; Cleistocalyx operculatus ; inflammation ; multivariate data analysis ; Phyllanthus orbicularis ; HPLC ; cardiovascular disease ; Kv7 potassium channels ; marine peptides ; proliferation ; sulfated coumarins ; Orobanche s.l. ; phenylpropanoid glycosides ; Harpagophytum procumbens ; sesquiterpenoids ; TRPV1 ; Fideloside ; phenylethanoid glycosides ; Cuba ; molecular network ; NMR ; ketamine ; aging ; GLUT4 ; diabetes ; oxidative stress ; Lamiales ; circular dichroism ; psychosis ; antinociceptive ; immuno-regulation activity ; terpenoids ; NADPH oxidases ; diabetic neuropathy ; spagyric tincture ; H2S ; celastrol ; isolation and quantification ; 4?-dihydroxy-6?-methoxy-3? ; Leea indica ; C-glycoside ; neuropathic pain ; PANC-1 ; glucosinolates ; flavonoids ; bioactivities of natural products ; cardamonin ; isoflavones ; terpenes ; methicillin-resistant Staphylococcus aureus ; malaria ; artemisinin ; natural products ; devil’s claw ; ACE inhibitory peptide ; pPancreatic cancer ; growth inhibitory activity ; mass spectrometry ; flavonoid ; phenolics ; Astragalus boeticus L. ; proanthocyanidins ; opioid ; Trifolium ; Trypanosoma brucei brucei ; acetylated astragalosides ; Fabaceae ; bioactive peptides ; LC-MS ; Dasycladus vermicularis ; Orobanchaceae ; migration ; glucoerucin ; ESI-MS/MS ; cancer ; zebrafish ; antihypertensive ; Bacopa monnieri ; chemical derivatization ; hypertension ; thema EDItEUR::P Mathematics and Science::PS Biology, life sciences
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    Publication Date: 2024-04-04
    Description: This eBook is a collection of articles from a Frontiers Research Topic. Frontiers Research Topics are very popular trademarks of the Frontiers Journals Series: they are collections of at least ten articles, all centered on a particular subject. With their unique mix of varied contributions from Original Research to Review Articles, Frontiers Research Topics unify the most influential researchers, the latest key findings and historical advances in a hot research area! Find out more on how to host your own Frontiers Research Topic or contribute to one as an author by contacting the Frontiers Editorial Office: frontiersin.org/about/contact
    Keywords: NMR ; MRI ; Diffusion ; microstructure ; cell morphology ; Intracellular Space ; Extracellular Space ; Brain ; Prostate ; Spinal Cord ; thema EDItEUR::P Mathematics and Science::PD Science: general issues ; thema EDItEUR::P Mathematics and Science::PH Physics
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    MDPI - Multidisciplinary Digital Publishing Institute
    Publication Date: 2024-04-05
    Description: Algae have been used since ancient times as food for humans, animal feed, agricultural fertilizer, and as a source of substances for therapeutic use. Currently, seaweed represents a vast source of raw materials used in the pharmaceutical, food, traditional medicine, and cosmetics industries. They are nutritionally valuable, both fresh and dried, or as ingredients in a wide variety of pre-made foods. In particular, seaweed contains significant amounts of protein, lipids, minerals, and vitamins. Information is limited on the role of algae and their metabolites in therapy. Only a few taxa have been studied for use in medicine. Many traditional cultures report the healing powers of selected algae in tropical and subtropical marine forms. This is especially true in the maritime areas of Asia, where the sea plays a significant role in daily activities. However, currently, only a few genera and species of algae are involved in aspects of medicine and therapy. The beneficial uses of seaweed or seaweed products include those that can mimic specific manifestations of human disease, production of antibiotic compounds, or improved human nutrition.
    Keywords: QH301-705.5 ; Q1-390 ; TX341-641 ; alginate ; minerals ; n/a ; edible seaweed ; macro algae ; Mycoplasma pneumoniae ; nutritional value ; seaweeds ; low molecular weight fucoidan ; osteoblast ; huBM-MSC ; ulvan ; HDL-C ; diffusion model ; adjuvant ; phlorotannin ; chlorophylls ; alkaline phosphatase ; raw laver ; heavy metals adsorption ; quantification ; colorectal cancer ; microbial risk ; processing technology ; anticoagulant activity ; isolation ; keratinocytes ; Black Sea ; Osmundea pinnatifida ; marine algae ; feed ; antigen-specific antibody ; bromophenols ; Ulva rigida ; carotenoids ; natural resources ; LDL-C ; functional substance ; agriculture ; particulate matter ; processed laver product ; reactive oxygen species ; health functionality ; cancer stem cells ; cytotoxicity ; HPLC ; omics-based technology ; Sargassum muticum ; TC reduction ; FTIR-ATR ; chemical risk ; enzymatic extracts ; n-3 PUFAs ; mono and polysaccharides ; health ; chemical sulfation ; food ; TC ; NMR ; TG ; carrageenan ; antitumour activity ; NK cell ; Cystoseira barbata ; EPA ; phlorofucofuroeckol A ; Ecklonia cava ; macroalgae/seaweed ; thema EDItEUR::P Mathematics and Science::PS Biology, life sciences
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  • 58
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    MDPI - Multidisciplinary Digital Publishing Institute
    Publication Date: 2023-12-21
    Description: The cytoplasm of Gram-negative bacteria is bound by three layers: an inner membrane, a layer of peptidoglycan, and an outer membrane. The outer membrane is an asymmetric lipidic bilayer, with phospholipids on its inner surface and lipopolysaccharides (LPSs) on the outside, with the latter being the major component of the outer leaflet and covering nearly three-quarters of the total outer cell surface. All LPSs possess the same general chemical architecture independently of bacterial activity (pathogenic, symbiotic, commensal), ecological niche (human, animal, soil, plant, water), or growth conditions. Endotoxins are large amphiphilic molecules consisting of a hydrophilic polysaccharide component and a covalently bound hydrophobic and highly conserved lipid component, termed lipid A (the endotoxin subunit). The polysaccharide component can be divided into two subdomains: the internal and conserved core region as well as the more external and highly variable O-specific chain, also referred to as the O-antigen due to its immunogenic properties. LPSs are endotoxins, one of the most potent class of activators of the mammalian immune system; they can be released from cell surfaces of bacteria during multiplication, lysis, and death. LPS can act through its biological center (lipid A component) on various cell types, of which macrophages and monocytes are the most important.
    Keywords: R5-920 ; RC581-607 ; LAL and LER ; cornea ; Aeromonas ; tear fluid ; protein dynamics ; O-antigen ; Plesiomonas shigelloides ; lipopolysaccharide induced TNF? factor ; hepcidin ; pJNK ; rat ; Proteus penneri ; lipid A ; LPS tolerance ; iron regulatory protein 1 (IRP1) ; MALDI-TOF MS ; outer core oligosaccharide ; inhibitor design ; phagosome ; lipopolysaccharide ; NMR spectroscopy ; Bordetellae ; respiratory syncytial virus ; dendritic cell ; MAT ; GT-B ; polysorbate ; Edwardsiella tarda ; LPS ; innate immune ; d-galactan I ; inflammation ; aspirin ; lipopolysaccharide (LPS) ; collagen ; heptosyltransferase ; rhinovirus ; serum resistance ; hypothalamic inflammation ; NMR ; IL-6/JAK2/STAT3 pathway ; glycosyltransferase ; toll-like receptor ; core oligosaccharide ; Coxiella burnetii ; virenose ; oxidative stress ; ESI FT-ICR ; endotoxin ; Salmonella ; P65 (nuclear factor-?B) ; nitric oxide (NO) ; allergic respiratory disorder ; bacteria ; adhesion molecule ; ESI MSn ; endotoxaemia ; HR-MAS ; double-stranded RNA ; epithelial cell ; mouse ; lipopolysaccharide stimulation ; complement ; inner core oligosaccharide ; LPS aggregates ; Q fever ; O-acetylation ; sepsis ; chemokine ; hygiene hypothesis ; anti-conjugate serum ; structural determination ; Small Angle X-ray Scattering ; genomics ; mass spectrometry ; keratocyte ; insulin resistance ; Low Endotoxin Recovery ; phase transitions ; Megalobrama amblycephala ; Bordetella holmesii ; Erwinia amylovora ; structure ; time response ; fibroblast ; genomic ; sialic acid ; ESI MS ; reptile-associated salmonellosis ; bic Book Industry Communication::M Medicine
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    MDPI - Multidisciplinary Digital Publishing Institute
    Publication Date: 2023-12-20
    Description: The need for energy is increasing and but the production from conventional reservoirs is declining quickly. This requires an economically and technically feasible source of energy for the coming years. Among some alternative future energy solutions, the most reasonable source is from unconventional reservoirs. As the name “unconventional” implies, different and challenging approaches are required to characterize and develop these resources. This Special Issue covers some of the technical challenges for developing unconventional energy sources from shale gas/oil, tight gas sand, and coalbed methane.
    Keywords: Q1-390 ; QC1-999 ; horizontal well ; shale gas ; shock loads ; pseudo-steady-state non-equilibrium sorption ; unsteady state non-equilibrium sorption ; porosity–permeability ; fractured-vuggy reservoirs ; flow channel ; pressure derivative ; total organic carbon (TOC) ; CO2 huff-n-puff ; flow behavior ; unconventional reservoirs ; semi-analytical model ; gravel pack ; optimization measures ; fractures ; lab tests under reservoir condition ; dual-porosity system ; unconventional ; gravity differentiation ; MICP ; perforation safety ; fracture penetration extent ; organic-rich shale ; stress-dependent permeability ; equilibrium sorption ; helium porosimetry ; numerical model ; original gas in-place ; shale alteration ; injection and production pattern ; adsorption and desorption isotherms ; low-pressure gas adsorption ; initial water saturation ; drilling fluid ; sorption hysteresis ; coalbed methane ; gas content ; capillary number ; reorientation fractures ; water flooding effect ; organic pores ; tight reservoir ; condensate recovery ; Langmuir pressure ; Klinkenberg slippage theory ; limestone and calcareous mudstone interbedding ; petrophysics ; tight gas sand ; numerical analysis ; northern Guizhou ; wettability ; peak pressure ; sand control ; water imbibition ; clay bound water ; carbon dioxide sequestration ; adsorption capacity ; gas compressibility factors ; convolutional neural network ; multi-stage fracturing horizontal wells ; fractured tight reservoir ; physical model ; tight gas reservoirs ; automatic classification ; NMR ; catalytic oxidation characteristics ; micro-CT image ; wellbore stability ; gas adsorption and desorption ; gas shale ; medium volatile bituminous coal ; hydraulic flow units ; GEM® ; petrophysical properties ; compositional 3D ; rock-water-CO2 interaction ; source-mixed gas ; residual gas distribution ; oxidation reaction pathway ; coal rank ; oil migration ; clay content ; perforated string ; TOC recovery ; Computer Modelling Group (CMG) ; capillary trapping ; pore size distribution ; adsorption ; tight reservoirs ; well interference ; gradation optimization ; shale gas condensate reservoir ; Niutitang formation ; pulse decay test ; well testing ; Langmuir model ; methane adsorption capacity ; pore structure ; and tight sand gas) ; ultra-deep well ; deepwater well ; orthogonal test ; high pressure and low flowrate ; theoretical model ; safety analysis ; transient pressure ; catalyst-activated low temperature oxidation ; reservoir simulation ; Langmuir volume ; air flooding ; petrography ; total organic carbon ; electrical resistivity ; diffusion coefficient ; equation of state ; porosity ; zeta potential ; gas permeability measurement ; co-exploitation ; nuclear magnetic resonance ; Changqing tight oil ; visual experiment ; tight oil reservoirs ; caprock integrity ; coal measure gases (coalbed gas ; NIST-Refprop ; bic Book Industry Communication::G Reference, information & interdisciplinary subjects::GP Research & information: general
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  • 60
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    MDPI - Multidisciplinary Digital Publishing Institute
    Publication Date: 2024-04-05
    Description: The use of solid catalysts for the upgrade of renewable sources gives the opportunity to combine the two main cores of green chemistry, that is, on the one hand, the set-up of sustainable processes and, on the other, the use of biomass-derived materials. Solid catalysts have taken on a leading role in traditional petrochemical processes and could represent a key tool in new biorefinery-driven technologies.
    Keywords: QD1-999 ; QD450-801 ; Q1-390 ; biorefinery ; lignin ; citronellal ; biofuel production ; calcination temperature ; carbohydrates ; biomass valorization ; liquid phase reductive depolymerization ; terpenoids ; heterogeneous catalysis ; propylene glycol ; transition metals ; transfer hydrogenation ; acidic clays ; phenolic and aromatic compounds ; biofuels ; aqueous phase ; supported metals ; hybrid materials ; amination ; heterogeneous and homogeneous catalysts ; CuZn catalysts ; catalytic materials ; terpenes ; Lewis acids ; surface functional groups ; value-added products ; carbon nanotubes ; ethylene glycol ; biochar-supported metal catalysts ; calcination atmosphere ; xylitol ; alditol ; HMF ; biomass ; metal–organic frameworks (MOFs) ; hydrothermal carbonization ; solid-acid catalyst ; NMR ; solid base catalyst ; catalytic transfer hydrogenation ; surface functionalization ; transesterification ; biomass conversion ; hydrogen donors ; hydrogenolysis ; octahydroacridines ; solid acids ; thema EDItEUR::P Mathematics and Science::PN Chemistry
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    Frontiers Media SA
    Publication Date: 2023-12-20
    Description: The cell surface of fungi, bacteria and sea organisms is highly glycosylated. These glycans are oligo- or polysaccharide molecules that can be secreted or attached to protein or lipids forming glycoconjugates. They present extraordinary structural diversity that could explain their involvement in many fundamental cellular processes, including growth, differentiation and morphogenesis. Considerable advances have been made on the structural elucidation of these glycans. Their primary structures were determined based on a combination of mass spectrometry and NMR spectroscopy techniques. The combination of these sensitive and powerful techniques has allowed us to increase our structural knowledge of a wide variety of glycans expressed by different fungi, bacteria and sea organisms.
    Keywords: Q1-390 ; RC109-216 ; Fungal pathogens ; sea organisms ; NMR ; innate immunity ; Mass Spectrometry ; sulfated polysaccharides ; carbohydrate-based drug development ; Pattern Recognition Receptors ; Plant-Bacterium Interaction ; Adhesion ; fungal glycoconjugates ; bic Book Industry Communication::G Reference, information & interdisciplinary subjects::GP Research & information: general
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    MDPI - Multidisciplinary Digital Publishing Institute
    Publication Date: 2023-12-20
    Description: This Topical Collection of Molecules provides the most recent advancements and trends within the framework of food analysis, confirming the growing public, academic, and industrial interest in this field. The articles broach topics related to sample preparation, separation science, spectroscopic techniques, sensors and biosensors, as well as investigations dealing with the characterization of macronutrients, micronutrients, and other biomolecules. It offers the latest updates regarding alternative food sources (e.g., algae), functional foods, effects of processing, chiral or achiral bioactive compounds, contaminants, and every topic related to food science that is appealing to readers. Nowadays, the increasing awareness of the close relation among diet, health, and social development is stimulating demands for high levels of quality and safety in agro-food production, as well as new studies to fill gaps in the actual body of knowledge about food composition. For these reasons, modern research in food science and human nutrition is moving from classical methodologies to advanced instrumental platforms for comprehensive characterization. Nondestructive spectroscopic and imaging technologies are also proposed for food process monitoring and quality control in real time.
    Keywords: QA1-939 ; Q1-390 ; high resolution mass spectrometry ; multiple reaction monitoring (MRM) ; PAT detection ; ?13C-IRMS ; thiamphenicol ; phospholipids ; HRMS ; chemometrics ; Box–Behnken design ; ultra-fast liquid chromatography (UFLC)–TripleTOF MS ; review ; chiral stationary phases ; blends ; validation ; microwave-assisted hydrodistillation ; carbohydrates ; antioxidant ; chiral ; quality control ; fruit juice ; modified electrode ; extraction techniques ; food composition ; nitrite detection ; HPLC fingerprint ; milk ; hops extracts ; real-time quantitative PCR ; apple juice ; Q-Orbitrap ; myrtle ; phylogeny ; fermentation ; aptamers ; antibiotics ; flavor profile ; carotenoids ; polyelectrolyte composite film ; hydrodistillation ; food quality ; amino acids ; bottle aging ; flavokavains ; qualitative and quantitative PCR ; high-throughput sequencing technology ; mass fragmentation ; fruit jams ; ASE ; walnut varieties ; anti-inflammatory ; Pol gene ; systematic evolution of ligands by exponential enrichment ; enantiomers ; agro-biodiversity ; florfenicol ; cuprous oxide nanoparticles ; geographical origin ; HPLC ; sunset yellow ; poultry eggs ; adulteration ; dimerization ; Lactarius deliciosus ; Scenedesmus ; HPLC–QTOF–MS/MS ; ultrasound-assisted extraction ; food ; UPLC-FLD ; hard clams ; NMR ; confirmatory method ; cyclic voltammetry ; 1H-NMR ; molecular identification ; bioactive compounds ; immature honey ; chemical composition ; differential pulse voltammetry ; kavalactones ; Polygonatum cyrtonema ; oligosaccharides ; Chia seed oil ; kiwifruit (Actinidia chinensis) ; biogenic amines ; supercritical fluid extraction ; rosé wines ; spectrum-effect relationship ; DNA barcode ; saccharides ; bifunctional polymer arms ; single-laboratory validation ; lipid-lowering effect ; microalgae ; essential oil ; polarity ; food process control ; food authentication ; Meretrix lyrata ; anthocyanins ; molecular species of phospholipid ; microwave-assisted extraction ; principal component analysis (PCA) ; fat-soluble vitamins ; Croatian wines ; mass spectra ; 1H NMR ; carbamates ; Marynka strain ; IMS ; Myrtus communis L. ; clenbuterol ; mycotoxin ; closures ; Piper methysticum (kava) ; liquid chromatography mass spectrometry ; florfenicol amine ; polyunsaturated fatty acid ; white wines ; second-derivative linear sweep voltammetry ; gold nanoparticles biosensor ; chemometric analysis ; multi-physicochemical parameters ; antihyperglycemic ; antioxidants ; phenolic compounds ; enhanced product ion (EPI) ; steaming ; fatty acids composition ; reduced graphene oxide ; Tricholoma matsutake ; PLS ; phenolic acids ; Sojae semen praeparatum (SSP) ; muscle ; Myrtus communis ; pesticide residues ; quercetin ; collagen peptide ; conversion ; DNA extraction ; fatty acids ; isomerization ; lipid classes ; natural mature honey ; milk powder ; fructose ; molecular weight ; UHPLC-UV ; food adulteration ; metabolites ; food safety ; acidity ; food security ; impedimetric aptasensor ; ?-blockers ; screen-printed interface ; bic Book Industry Communication::P Mathematics & science
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  • 63
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    MDPI - Multidisciplinary Digital Publishing Institute
    Publication Date: 2024-04-05
    Description: Wine traceability is a central theme in the current world market where consumers are increasingly demanding the quality and origin of food and drink. The wine production chain and wine composition are generally controlled by different laws (International Organization of Vine and Wine (OIV), European Union (EU), and national governments) and need specific documentation. Nevertheless, wine production is subject to fraud. Consequently, the improvement of the methods applied to verify the origin and quality of wines is very important to protect wine consumers and producers. In this book, eight different papers—six research papers and two reviews—address the topic from different points of view.
    Keywords: QH301-705.5 ; QD415-436 ; Q1-390 ; 87Sr/86Sr isotopic ratio ; high-resolution mass spectrometry ; polyphenols ; n/a ; red wine ; Primitivo ; data mining ; rare earth elements ; Amarone ; Raboso ; Tannat wines ; geological material ; vinification ; soil particle size ; metabolomics ; isotopes ; wine classification ; geographical origin ; fingerprinting ; feature selection ; wine authenticity ; support vector machines ; grapevine varietal identification and discrimination ; authenticity ; grape ; traceability ; IRMS ; Recioto ; geographical traceability ; geographic origin ; NMR ; sensory analyses ; Negro Amaro ; Chianti Classico wine ; ICP-MS ; markers ; multi-element composition ; wine ; bio-geochemical strategy ; thema EDItEUR::P Mathematics and Science::PS Biology, life sciences
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  • 64
    Publication Date: 2022-05-25
    Description: Author Posting. © American Geophysical Union, 2012. This article is posted here by permission of American Geophysical Union for personal use, not for redistribution. The definitive version was published in Geochemistry Geophysics Geosystems 13 (2012): Q01011, doi:10.1029/2011GC003787.
    Description: Marine pockmarks are a specific type of seabed geological setting resembling craters or pits and are considered seabed surface expressions of fluid flow in the subsurface. A large composite pockmark on the Malin Shelf, off the northern coast of Ireland was surveyed and ground truthed to assess its activity and investigate fluid related processes in the subsurface. Geophysical (including acoustic and electromagnetic) data confirmed the subsurface presence of signatures typical of fluids within the sediment. Shallow seismic profiling revealed a large shallow gas pocket and typical gas related indicators such as acoustic blanking and enhanced reflectors present underneath and around the large pockmark. Sulphate profiles indicate that gas from the shallow reservoir has been migrating upwards, at least recently. However, there are no chimney structures observed in the sub-bottom data and the migration pathways are not apparent. Electromagnetic data show slightly elevated electrical conductivity on the edges of the pockmarks and a drop below regional levels within the confines of the pockmark, suggesting changes in physical properties of the sediment. Nuclear Magnetic Resonance (NMR) experiments were employed to characterize the organic component of sediments from selected depths. Very strong microbial signatures were evident in all NMR spectra but microbes outside the pockmark appear to be much more active than inside. These observations coincide with spikes in conductivity and the lateral gas bearing body suggesting that there is an increase in microbial activity and biomass when gas is present.
    Description: We wish to thank the Geological Survey of Ireland, the INtegrated Mapping FOr the Sustainable Development of Ireland’s MArine Resource (INFOMAR) program, the Irish Environmental Protection Agency, Science Foundation of Ireland, QUESTOR (Queens University Belfast) and the Irish Council for Science, engineering and technology for funding this research. AJS thanks NSERC, (Strategic and Discovery Programs), the Canada Foundation for Innovation (CFI), and the Ministry of Research and Innovation (MRI) for providing Canadian funding. The survey data utilized in the research has been co‐funded by the Geological Survey of Ireland and the Offshore Irish Petroleum Infrastructure Programme (PIP; Ref. No: IS05/16 Malin Basin EM).
    Description: 2012-07-19
    Keywords: Malin Shelf ; NMR ; Electromagnetic ; Microbial ; Organic matter ; Pockmark
    Repository Name: Woods Hole Open Access Server
    Type: Article
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    Massachusetts Institute of Technology and Woods Hole Oceanographic Institution
    Publication Date: 2022-05-25
    Description: Submitted in partial fulfillment of the requirements for the degree of Doctor of Philosophy at the Massachusetts Institute of Technology and the Woods Hole Oceanographic Institution September 2003
    Description: DNA sequencing and phylogenetic analyses were conducted to investigate evolutionary relationships between taxa within the metazoan clade Lophotrochozoa. Chapter 1 presents an introduction to phylogenetics of the Metazoa and the clade Lophotrochozoa. Chapter 2 analyzes higher level relationships between the major groups within the phylum Mollusca using sequences of the nuclear ribosomal large-subunit RNA gene (LSD rDNA). Results presented provide the first molecular evidence for a close relationship between the Scaphopoda and Cephalopoda. Phylogenetic trees with this topology were found to have likelihood scores significantly better than those for phylogenies constrained to fit the Diasoma hypothesis grouping Scaphopoda and Bivalvia as sister taxa. Chapter 3 utilizes LSU rDNA sequences to analyze relationships between diverse phyla within the clade Lophotrochozoa. LSU rDNA sequences were found to provide greater resolution than has been provided by previous analyses of the nuclear small-subunit ribosomal RNA gene (SSU rDNA). Analysis ofLSU rDNA sequences recovered the monophyly of several phyla, such as Mollusca and Anelida, whose members are found to be paraphyletic using SSU rDNA sequences alone. Results also suggest that the clade Platyzoa, including rotifers and platyhelminthes, may have arisen within the Lophotrochozoa, rather than as a sister group to lophotrochozoans. Chapter 4 investigates the Hox gene complement of the bryozoan Bugula turrita. Six Hox genes were recovered, including an ortholog of the posterior class gene Post2, which is a synapomorphy for the Lophotrochozoa. The identification of a Post2 ortholog provides evidence of a close relationship between the Bryozoa and other lophotrochozoan phyla.
    Description: This work was supported by a grant from the National Science Foundation, DEB-0075618 "Genomic approaches to metazoan evolution; lophotrochozoans and Hox genes" to Kenneth Halanych. Bryozoan Hox research was supported by a Doctoral dissertation Improvement Grant from the National Science Foundation, DEB-OI04984 "Phylogenetic inference from bryozoan Hox genes" to Kenneth Halanych and Yale Passamaneck. Additional support was provided by the Woods Hole Oceanographic Institution Education Office.
    Keywords: Mollusks ; Phylogeny ; Evolution ; Genome mapping ; Homeobox genes ; Recombinant DNA ; Cladistic analysis
    Repository Name: Woods Hole Open Access Server
    Type: Thesis
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    Am. Assoc. of Petroleum Geologists
    In:  Tulsa, Oklahoma, 2nd edition with CD-ROM, Am. Assoc. of Petroleum Geologists, vol. 27, pp. 6322, (ISBN 0-89181-667-4)
    Publication Date: 2004
    Keywords: Textbook of geophysics ; Borehole geophys. ; Data analysis / ~ processing ; Applied geophysics ; SSP ; porosity ; Gamma-Ray log ; resistivity ; NMR ; NML ; Physical properties of rocks ; Borehole Televiewer ; Formation Micro Imager ; USA ; ENDNOTE? ; BIBTEX?
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  • 67
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    Elsevier, 274 pp.
    In:  Englewood, N. J., Elsevier, 274 pp., vol. 24, no. ALEX(01)-FR-77-01, AFTAC Contract F08606-76-C-0025, pp. 95-104, (ISBN: 0-08-044051-7)
    Publication Date: 2003
    Keywords: Handbook of geophysics ; Borehole geophys. ; Borehole Compensated Sonic log ; Waves ; Wave propagation ; cracks and fractures (.NE. fracturing) ; Physical properties of rocks ; Anisotropy ; permeability ; Stress ; dipole ; LWD ; Stoneley ; Attenuation ; compensation ; Dispersion ; full ; wave ; Sonic log ; NMR
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  • 68
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    In:  J. of Applied Geophysics, Tokyo, Conseil de l'Europe, vol. 50, no. 1-2, pp. 163-177, pp. L01306, (ISSN: 1340-4202)
    Publication Date: 2002
    Keywords: Applied geophysics ; NMR ; Yaramanci
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  • 69
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    In:  Physics Today, London, Institution of Mining and Metallurgy, vol. 55, no. 4, pp. 48-53, pp. 1869, (ISBN: 0-12-018847-3)
    Publication Date: 2002
    Description: Petroleum engineers use a variety of physical techniques to find and exploit petroleum reservoirs in increasingly remote and complicated geological environments.
    Keywords: Applied geophysics ; Borehole geophys. ; NMR ; MWD ; Seismics (controlled source seismology) ; neutron ; gamma ; ray ; spectroscopy ; petrology ; Physical properties of rocks ; Review article
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  • 70
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    In:  J. of Applied Geophysics, Luxembourg, Conseil de l'Europe, vol. 50, no. 1-2, pp. 1-2, pp. 1068, (ISSN: 1340-4202)
    Publication Date: 2002
    Keywords: Applied geophysics ; NMR ; Yaramanci
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  • 71
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    Pergamon (Elsevier)
    In:  Amsterdam, 312 pp., Pergamon (Elsevier), vol. 32, no. 2, pp. 125-169, (ISBN 0-521-00098-X)
    Publication Date: 2002
    Keywords: Textbook of geophysics ; NMR ; Borehole geophys. ; Physical properties of rocks ; Dearth Core ; Laboratory measurements ; Inversion
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  • 72
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    In:  J. of Applied Geophysics, Kunming, China, Icelandic Meteorological Office, Ministry for the Environment, University of Iceland, vol. 50, no. 1-2, pp. 47-65, pp. 1059, (ISSN: 1340-4202)
    Publication Date: 2002
    Keywords: Applied geophysics ; NMR ; Yaramanci
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  • 73
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    In:  J. of Applied Geophysics, Zagreb, Conseil de l'Europe, vol. 50, no. 1-2, pp. 179-191, pp. L02307, (ISSN 0343-5164)
    Publication Date: 2002
    Keywords: Applied geophysics ; NMR ; Geoelectrics ; Yaramanci
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  • 74
    ISSN: 1572-879X
    Keywords: flexible lattice aluminium ; zeolite beta ; nitration ; regio‐control ; para‐selectivity ; toluene ; NMR
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract The nitration of toluene with nitric acid and acetic anhydride using zeolite H‐beta as catalyst was studied with multi‐nuclear solid‐state NMR spectroscopy in order to investigate the causes for the observed enhanced para‐selectivity. The reversible transformation of framework aluminium from a tetrahedral into an octahedral environment was observed by 27Al NMR upon interaction of the zeolite with the different components of the nitrating system. The octahedral co‐ordination complex between lattice aluminium and acetylnitrate might explain the surface‐catalysed para‐selective nitration reaction and suggests that the lattice flexibility plays an important role in determining the regio‐selectivity of the nitration catalysed by zeolites.
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  • 75
    ISSN: 1572-882X
    Keywords: cellulose ; hemicellulose ; kraft pulp ; NMR ; spruce wood
    Source: Springer Online Journal Archives 1860-2000
    Topics: Agriculture, Forestry, Horticulture, Fishery, Domestic Science, Nutrition , Process Engineering, Biotechnology, Nutrition Technology
    Notes: Abstract CP/MAS 13C-NMR spectroscopy in combination with spectral fitting was used to study the supermolecular structure of the cellulose fibril in spruce wood and spruce kraft pulp. During pulping, structures contributing to inaccessible surfaces in the wood cellulose are converted to the cellulose Iβ allomorph, that is, the degree of order is increased. This increase is also accompanied by a conversion of cellulose Iα to cellulose Iβ. Cellulose from wood composed of different cell types, that is, compression wood, juvenile wood, earlywood, latewood and normal wood exhibited a similar supermolecular structure. Assignments were made for signals from hemicellulose which contribute significantly to the spectral C-4 region (80–86 ppm) in kraft pulp spectra but substantially less to the corresponding region in wood spectra.
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  • 76
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    Physics and chemistry of minerals 27 (2000), S. 713-718 
    ISSN: 1432-2021
    Keywords: Key words Cd-pyroxmangite ; NMR ; Pyroxenoids ; Ordering ; Superperiods
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: Abstract  Synthetic (SiGe)-pyroxenoids are often observed to have superperiods. Whether or not these superperiods grow in connection with Si-Ge ordering is a fundamental question. The size difference between Ge and Si tetrahedra leads to CdGeO3 having the pyroxmangite structure, whereas CdSiO3 has the wollastonite structure. Consequently, considerable strain is expected for a pyroxenoid with a disordered Ge-Si distribution. A 29Si MAS-NMR study of a Cd-pyroxmangite of nominal composition Cd7[Ge6Si]O7 points to considerable Si clustering, probably as GeSiSiSiGe triples corresponding to the wollastonite-like units of the siebener chain. It is proposed that such ordering relieves strain within the tetrahedral chain. Residual strain is also relieved by insertion of an extra pair of GeO4 tetrahedra into the pyroxene-like component of the siebener-chain units, leading to single neuner-chain units which terminate the superperiods. This growth pattern is cyclic. The presence of several types of superperiod may reflect similar energetics for different Ge-Si-ordering patterns within the siebener chains. Ordering of Si-rich unit cells and of unit cells having no Si is proposed as the reason for the occurrence of the superperiods in Cd-pyroxmangite.
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  • 77
    ISSN: 1570-0267
    Keywords: structural genomics ; RNase H ; NMR ; methanobacterium thermoautotrophicum
    Source: Springer Online Journal Archives 1860-2000
    Topics: Biology
    Notes: Abstract The solution structure of MTH1175, a 124-residue protein from the archaeon Methanobacterium thermoautotrophicum has been determined by NMR spectroscopy. MTH1175 is part of a family of conserved hypothetical proteins (COG1433) with unknown functions which contains multiple paralogs from all complete archaeal genomes and the archaeal gene-rich bacterium Thermotoga maritima. Sequence similarity indicates this protein family may be related to the nitrogen fixation proteins NifB and NifX. MTH1175 adopts an α/β topology with a single mixed β-sheet, and contains two flexible loops and an unstructured C-terminal tail. The fold resembles that of Ribonuclease H and similar proteins, but differs from these in several respects, and is not likely to have a nuclease activity.
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  • 78
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    Journal of thermal analysis and calorimetry 59 (2000), S. 83-92 
    ISSN: 1572-8943
    Keywords: cationic and photoinitiated polymerization ; DSC ; interfacial mixing ; interpenetrating polymer network (IPN) ; glass transition temperature ; NMR ; quantitative thermal analysis of phases ; reactive epoxy and acrylate systems ; Tg broadening
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract In this study NMR and DSC are used to probe the structure, thermal characteristics and morphology of a network formed from a diepoxide/acrylate system. Separate chemistries are employed to polymerize the diepoxide and acrylate components. The cationic polymerization of the diepoxide exhibits excellent selectivity in producing a crosslinked polyether network without affecting the acrylate monomer. Subsequent photoinitiated free-radical polymerization of the acrylate produces a phase separated, semi-interpenetrating polymer network (SIPN).
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  • 79
    ISSN: 1572-9001
    Keywords: NMR ; [13C]NMR ; 2,4-bis(N-pyrrolidinyl)6-chloro-s-triazine ; variable temperature ; molecular modeling ; rotational barrier
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract The room temperature [13C]NMR spectrum of 2,4-bis(N-pyrrolidinyl)-6-chloro-s-triazine shows doubled signals for the pyrrolidine rings, which suggests restricted rotation about the Ar-C—N bond. The rotational barrier around this bond was determined by [13C]dynamic NMR (DNMR) spectra run at different increasing temperatures and also by the PM3 Hamiltonian contained in the MOPAC package. The values thus obtained, 16.6 and 13.6 kcal mol−1, respectively, are in good agreement.
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  • 80
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    Journal of sol gel science and technology 19 (2000), S. 131-135 
    ISSN: 1573-4846
    Keywords: coatings ; colloids ; NMR ; organosilanes ; adsorption
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract Coatings were prepared by mixing MeTMS and an aqueous colloidal silica. Mixing of an MeTMS hydrolysis mixture with the aqueous colloidal silica is only possible, without flocculation of the colloidal silica particles, within a certain time window. 29Si NMR was used to follow the hydrolysis/condensation reactions of MeTMS, whereas 1H NMR was used to monitor the reaction of the MeTMS monomers and oligomers with the silica surface in the coating liquid. The reaction of MeTMS with the surface of the SiO2 particles is determined by the oligomer size. Typical SiO2 surface coverage is less than 3 molecules/nm2 (approximately one monolayer). Large MeTMS oligomers and/or cyclic species do not react with the SiO2 surface. These species are probably too apolar to react or absorb at the SiO2 surface. Flocculation of the aqueous colloidal silica occurs due to the low polarity of the hydrolysis mixture. The water content and the degree of condensation of the MeTMS determine the width of the time window.
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  • 81
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    Journal of sol gel science and technology 19 (2000), S. 463-467 
    ISSN: 1573-4846
    Keywords: NASICON ; NMR ; non-hydrolytic synthesis ; precursor chemistry ; solid electrolyte
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract The study of non-hydrolytic reactions for the synthesis of NASICON is reported. Different procedures have been considered, changing the precursors and their addition order, and varying the reaction solvent; dichloromethane, acetonitrile and tetrahydrofuran (THF). The most promising results in terms of homogeneous reactivity were obtained using PO(On-C4H9)3, Zr(Ot-C4H9)4, SiCl4 and Na(Ot-C4H9) in acetonitrile. The reactions were followed using heteronuclear Nuclear Magnetic Resonance (NMR) spectroscopy (13C, 31P). NASICON powders were prepared by the thermal decomposition of the gels between 900 and 1200°C. The powders were analyzed by XRD to check the formation of the NASICON phase.
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  • 82
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    Journal of sol gel science and technology 19 (2000), S. 495-499 
    ISSN: 1573-4846
    Keywords: sol-gel ; silicas ; biology ; X-ray diffraction ; IR ; NMR
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract The medium-range-network structure of silicas from different sources was comparatively examined by X-ray diffraction, IR and NMR analyses. Silica gels made through the conventional sol-gel route were found to have a different structure from silica glass, and considered to be composed of 4-fold siloxane ring units, irrespective of preparation conditions. Amorphous silicas in rice-hulls and bamboo leaves showed structure data close to silica glass, being suggested to consist mainly of 6-fold siloxane ring units. The modified sol-gel method, in which siloxane oligomers containing cyclic siloxane tetramers may have been ring-opened and polymerized under the catalytic reaction of NaOH or NH4F in the water-free solution, provided the silica gel of which structure was very similar to silica glass.
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  • 83
    ISSN: 1573-4846
    Keywords: aluminum titanate ; NMR ; MS ; thin films ; precursor chemistry
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract Two sol-gel syntheses allowed the preparation of β-Al2TiO5 thin films on silicon substrates at 700°C, reacting aluminum and titanium alkoxides with and without acetylacetone as a chelating agent. Nuclear magnetic resonance (NMR) and mass spectra of the sols allowed identification of the intermediate species formed and to show the formation of an Al-Ti containing polymer establishing that the synthesis without acetylacetone leads to the most extensive polymerization. The formation of β-Al2TiO5 at low temperatures is attributed to diffusion-limited crystallization process, which takes place in the conditions of high homogeneity at molecular level reached in the sol-gel synthesis. The crystallization of the films was studied as a function of the firing time and temperature and confirmed that β-Al2TiO5 with better thermal stability was obtained with the synthesis without chelating agent.
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  • 84
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    Journal of sol gel science and technology 19 (2000), S. 403-407 
    ISSN: 1573-4846
    Keywords: hybrid gels ; silica ; polytetrahydrofuran ; DRIFTS ; NMR
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract Hybrid inorganic-organic gels have been prepared by the sol-gel process using tetraethoxysilane (TEOS) as precursor, mixed with a low concentration of polytetrahydrofuran (PTHF), under acid catalysis. The hybrid xerogels were characterized by DRIFTS and Solid State 1H, 13C and 29Si NMR. The DRIFT spectra indicate that the polymer is responsible for decreasing the number of free silanol groups in comparison to pure silica. Solid-state NMR spectra reveal the types of silicate structures formed and the conditions for establishing chemical bonds between the two phases, which are responsible for the silica network flexibility. We have concluded that it is possible to design a hybrid gel with tailored properties, even at very low polymer concentration, by selecting the appropriate preparation route.
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  • 85
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    Journal of sol gel science and technology 19 (2000), S. 305-309 
    ISSN: 1573-4846
    Keywords: epoxide ; ring-opening ; condensation ; NMR ; hardness ; nanoparticles
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract Glycidoxypropyltrimethoxysilane (GPTS) is frequently used as precursor for the preparation of sol-gel derived nanoscaled hybrid polymers. The influence of nanoscaled metal oxide sols of silica, boehmite, zirconia and ceria on reactions of GPTS in ethanolic hydrolysates and in corresponding gels (epoxide ring-opening, condensation degree) was examined by liquid- and solid-state 13C and 29Si NMR with regard to a better correlation between structure and material properties. Generally, a higher condensation degree of RSi(O0.5)3 units of GPTS is found after addition of metal oxide sols compared to GPTS without additives. The metal oxide sols (10 mole% series) cause an epoxide ring-opening up to 20% in GPTS hydrolysates after 24 h. A nearly complete ring opening was found in the boehmite and silica containing hybrid gels whereas gels containing ceria and other types of silica only show a low degree of ring-opening. The results show an accelerated ring-opening with increasing content of AlO/OH-species in silica sols. 13C NMR studies reveal that the epoxide ring-opening does not completely lead to polyether structures but to considerable amounts (up to 40%) of ethylether groups which can influence the material properties (hardness).
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  • 86
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    The protein journal 19 (2000), S. 529-534 
    ISSN: 1573-4943
    Keywords: Melittin ; inhibitor ; NMR ; peptide ; structure
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract The conformation of a melittin—inhibitor complex was studied by solution NMR, solid-state NMR, and circular dichroism. In solution, binding was studied by titrating inhibitor against melittin in dimethyl sulfoxide, methanol, aqueous buffer, and dodecylphosphocholine micelles. The change in chemical shift of Trp19 resonances and the formation of a precipitate at 1:1 molar ratio indicated that the inhibitor was bound to melittin. Solid-state NMR also showed a change in chemical shift of two labeled carbons of melittin near Pro14 and a change in 1H T 1 relaxation times when complexed with inhibitor. Rotational resonance experiments of melittin labeled in the proline region indicated a change in conformation for melittin complexed with inhibitor. This observation was also supported by circular dichroism measurements, indicating a reduction in α-helical structure for increasing ratios of inhibitor bound to melittin.
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  • 87
    ISSN: 1573-4943
    Keywords: Cytochrome c peroxidase ; CcP ; NMR ; A82CcP mutant ; solvent isotope effects
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract The mutant of baker's yeast cytochrome c peroxidase-CN with Ala82 in place of Asn82, [N82A]CcPCN, exhibits a complex solution behavior featuring dynamic interconversion among three enzyme forms that so far have only been detected by NMR spectroscopy. Proton NMR studies of [N82A]CcPCN reveal resonances from each of the three enzyme forms and show that the interconversion among forms is controlled by the pH, temperature, and isotope composition (H2O vs. D2O) of the buffer solution. No evidence for a key hydrogen bond between His52 and heme-coordinated cyanide is found in any of the enzyme forms, indicating that disruption of the extensive distal hydrogen bonding network is the source of this phenomenon.
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  • 88
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    Journal of wood science 46 (2000), S. 130-136 
    ISSN: 1611-4663
    Keywords: Lignin-carbohydrate complexes ; NMR ; 13C tracer ; Coniferin ; Ketal linkage
    Source: Springer Online Journal Archives 1860-2000
    Topics: Agriculture, Forestry, Horticulture, Fishery, Domestic Science, Nutrition , Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
    Notes: Abstract In the present study the specifically13C-enriched lignin precursors of biosynthesis (i.e., coniferin-[side chainα−13C], coniferin-[side chain-β−13C] and coniferin-[side chain-γ−13C]) were synthesized and administered exogeneously to ginkgo shoots (Ginkgo biloba L.) to obtain13C-enriched lignin-carbohydrate complexes (LCCs). The specifically13C-enriched LCCs were isolated from the newly formed xylem of ginkgo shoots administered with the13C-enriched precursors and degraded by enzymes. Lignin-rich fractions, so called enzyme-degraded LCCs (EDLCCs), were obtained. By determining their13C-NMR spectra, information related to the chemical structure of lignin building units and linkages between phenylpropane units of lignin and carbohydrates were obtained. It was found that these precursors were incorporated in natural lignin successfully. Three lignin-carbohydrates linkages (i.e., ether type, ester type, ketal type) were found at the C α -position of the side chain of phenylpropane units in ginkgo LCC. No lignin-carbohydrate bond at the Cβ- or Cγ-position of the lignin side chain was observed in the13C-NMR spectra of the13C-enriched LCCs. This fact indicates that a specific13C tracer technique can be useful in NMR study of the chemical structure of LCCs.
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  • 89
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    Glycoconjugate journal 17 (2000), S. 283-299 
    ISSN: 1573-4986
    Keywords: ganglioside conformation ; NMR ; molecular mechanics ; molecular dynamics
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract The conformations and dynamics of gangliosides GM1, GM2, 6′-GM2 and GM4 have been studied by computational means, and the results compared to NMR data. Unconstrained conformational searches were run using the AMBER* force field augmented by MNDO derived parameters for the Neu5Ac anomeric torsion, the GB/SA water solvation model, and the MC/EM alogorithm; extended (10–12[emsp4 ]ns) dynamic simulations in GB/SA water were performed with the MC/SD protocol, and the stored structures were minimized. The overall mobility of the Neu5Acα2,3Gal linkage and the position of its minimum energy conformation have been shown to depend mainly on the presence or the absence of a GalNAc residue at the adjacent position. The best quantitative agreement with the available NOE data was achieved after minimization of the structures stored during the MC/SD dynamic runs. The latter protocol appears to reproduce satisfactorily the available experimental data, and can be used with confidence to build three-dimensional models of ganglioside headgroups.
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  • 90
    ISSN: 1573-4986
    Keywords: cancer vaccine ; glycopeptide ; MUC-1 ; immunotherapy ; NMR
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract Synthetic oligosaccharide vaccines based on core STn (sialyl α2-6 GalNAc) carbohydrate epitopes are being evaluated by a number of biopharmaceutical firms as potential immunotherapeutics in the treatment of mucin-expressing adenocarcinomas. The STn carbohydrate epitopes exist as discontinuous clusters, O-linked to proximal serine and threonine residues within the mucin sequence. In an effort to probe the structure and dynamics of STn carbohydrate clusters as they may exist on the cancer-associated mucin, we have used NMR spectroscopy and MD simulations to study the effect of O-glycosylation of adjacent serine residues in a repeating (Ser)n sequence. Three model peptides/glyco-peptides were studied: a serine trimer containing no carbohydrate groups ((Ser)3 trimer); a serine trimer containing three Tn (GalNAc) carbohydrates α-linked to the hydroxyls of adjacent serine sidechains ((Ser.Tn)3 trimer); and a serine trimer containing three STn carbohydrates α-linked to the hydroxyls of adjacent serine sidechains ((Ser.STn)3 trimer). Our results demonstrate that clustering of carbohydrates shifts the conformational equilibrium of the underlying peptide backbone into a more extended and rigid state, an arrangement that could function to optimally present the clustered carbohydrate antigen to the immune system. Steric effects appear to drive these changes since an increase in the size of the attached carbohydrate (STn versus Tn) is accompanied by a stronger shift in the equilibrium toward the extended state. In addition, NMR evidence points to the formation of hydrogen bonds between the peptide backbone NH protons and the proximal GalNAc groups in the (Ser.Tn)3 and (Ser.STn)3 trimers. The putative peptide-sugar hydrogen bonds may also play a role in influencing the conformation of the underlying peptide backbone, as well as the orientation of the O-linked carbohydrate. The significance of these results will be discussed within the framework of developing clustered STn-based vaccines, capable of targeting the clustered STn epitopes on the cancer-associated mucin.
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  • 91
    ISSN: 1573-0778
    Keywords: alginate ; bioreactor ; energy metabolism ; hepatocytes ; microscopy ; NMR
    Source: Springer Online Journal Archives 1860-2000
    Topics: Biology , Medicine , Process Engineering, Biotechnology, Nutrition Technology
    Notes: Abstract We studied the effect of continuous medium flow on the viabilityand structural organization of hepatocytes high density entrapped inalginate gel beads in the first few hours after isolation.The metabolic energy status of the entrapped cells, monitored invivo by 31P NMR spectroscopy, was stable during theexperimental time and a physiological redox ratio was reachedafter the first three hours of culture. The morphologicalanalysis revealed that the entrapped hepatocytes placed in a fixed-bed bioreactor under continuous flow showed a polyhedricalshape with numerous microvilli on cell surface and reconstitutedtight junctions as well as bile canalicular structures, closelyresembling those present in the liver.These results suggest that continuous flow allows the culture ofhepatocytes at very high cell density within a matrix withoutloss of viability and accelerates cellular tissue reconstructionat very short times after isolation. This type of culture couldrepresent a very useful model for physiological andtoxicological studies as well as a promising approach toward thedevelopment of a bioartificial hybrid support device in acuteliver failure.
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  • 92
    ISSN: 1573-4986
    Keywords: cinnamomin ; glycopeptides ; NMR ; primary structure ; ribosome-inactivating protein
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract Cinnamomin is a plant type II ribosome-inactivating protein (RIP) isolated from the seeds of Cinnamomum camphora. It consists of two nonidentical polypeptide chains (A- and B-chain) held together through one disulfide linkage. Its A- and B-chain contain 0.3% and 3.9% sugars respectively. The B-chain of cinnamomin was digested by pronase E and then the liberated glycopeptides were separated from non-glycopeptides by gel filtration chromatography on a Bio-Gel P-4 column. Three crude glycopeptides were obtained by continuing chromatography over anion-exchange resin (AG1-X2) in the buffer of 2% pyridine-acetic acid (pH 8.3) with a polygradient elution system. Through further purification by the gel filtration chromatography and HPLC, three major glycopeptides, GP1, GP2 and GP3 were obtained. Mainly by two-dimensional Nuclear Magnetic Resonance (NMR) including TOCSY, DQF-COSY, NOESY, HMQC and HMBC, their primary structures were analyzed as: Manα1,3Manα1,6(Manα1,3)(Xylβ1,2)Manβ1,4GlcNAcβ1,4GlcNAcβ1-(Gly-)Asn-Asn-Thr(GP1), Manα1,6(Manα1,3)(Xylβ1,2)Manβ1,4GlcNAcβ1,4(Fucα1,3)GlcNAcβ1-Asn-Ala-Thr(GP2),Manα1,6(Manα1,3)Manα1,6(Manα1,2 Manα1,3)Manβ1,4GlcNAcβ1,4GlcNAcβ1-(Ala-)Asn-Gly-Thr(GP3).
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  • 93
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    Chemistry of natural compounds 36 (2000), S. 602-605 
    ISSN: 1573-8388
    Keywords: Peganum harmala ; alkaloid ; dipegine ; dipeginol ; NMR
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract Dipegine (1) and dipeginol (2) were isolated fromPeganum harmala.The structures of these alkaloids were established by mass and IR spectra
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  • 94
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    Journal of bioenergetics and biomembranes 32 (2000), S. 433-439 
    ISSN: 1573-6881
    Keywords: FoF1-ATP synthase ; Fo rotary motor ; subunit c ; subunit a ; transmembrane helices ; NMR ; cross linking
    Source: Springer Online Journal Archives 1860-2000
    Topics: Biology , Chemistry and Pharmacology , Physics
    Notes: Abstract We have proposed a model for the oligomeric c-rotor of the Fo sector of ATP synthase and its interaction with subunit a during H+-transport driven rotation. The model is based upon the solution structure of monomeric subunit c, determined by NMR, and an extensive series of cross-linking distance constraints between c subunits and between subunits c and a. To explain the complete set of cross-linking data, we have suggested that the second transmembrane helix rotates during its interaction with subunit a in the course of the H+-translocation cycle. The H+-transport coupled rotation of this helix is proposed to drive the stepwise movement of the c-oligomeric rotor. The model is testable and provides a useful framework for addressing questions raised by other experiments.
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  • 95
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    Journal of inclusion phenomena and macrocyclic chemistry 37 (2000), S. 383-394 
    ISSN: 1573-1111
    Keywords: naproxen ; cyclodextrins ; complexation ; association constants ; fluorescence ; NMR
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract Inclusion complexation processesinvolving four cyclodextrins and naproxen have beenstudied for the protonated and unprotonated forms ofthe guest molecule. The association constants havebeen evaluated from changes in the fluorescenceintensity of naproxen following addition of acyclodextrin to an aqueous naproxen solution. 1HNMR NOESY and ROESY spectra have shown that twoorientations of the guest molecule relative toβ-cyclodextrin are possible.
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  • 96
    ISSN: 1572-8943
    Keywords: metal-semiconductor phase transitions ; NMR ; polyethylene glycol matrix ; vanadiumdioxide
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract A study has been made on samples of dispersed vanadium dioxide (VO2) in a matrix of polyethylene glycol (PEG) doped with a quaternary ammonium salt (QAS), namely tetraethylammonium bromide. It has been established that under the influence of the dopant the heating of a sample up to the temperature of the metal-semiconductor phase transition (MSPT) results in a phase in homogeneity of the sample. On the basis of the results of this study it is possible to conclude that small concentrations of QAS in a PEG matrix can exert a strong effect on the electronic structure of dispersed VO2 particles. This is accompanied by the appearance of phase heterogeneity of VO2 which manifests itself in the fact that - with the onset of MSPT with increasing temperature - one portion of the substance passes into the metallic state, and the other remains in the semiconductive state.
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  • 97
    ISSN: 1573-5079
    Keywords: bacteriochlorophyll a epimer ; bacteriochlorophyll 663 ; chlorophyll a ; green sulfur bacteria ; FAB-mass ; NMR ; phytadienol ; primary electron acceptor
    Source: Springer Online Journal Archives 1860-2000
    Topics: Biology
    Notes: Abstract The primary electron acceptor of green sulfur bacteria, bacteriochlorophyll (BChl) 663, was isolated at high purity by an improved purification procedure from a crude reaction center complex, and the molecular structure was determined by fast atom bombardment mass spectroscopy (FAB-mass), 1H- and 13C-NMR spectrometry, double quantum filtered correlation spectroscopy (DQF-COSY), heteronuclear multiple-quantum coherence (HMQC) and heteronuclear multiple-bond correlation (HMBC) spectral measurements. BChl 663 was 2.0 mass units smaller than plant Chl a. The NMR spectra showed that the macrocycle was identical to that of Chl a. In the esterifying alcohol, a singlet P71 signal was observed at the high-field side of the singlet P31 signal in BChl 663, while a doublet peak of P71 overlapped that of P111 in Chl a. A signal of P7-proton, seen in Chl a, was lacking, and the P6-proton appeared as a triplet signal near the triplet P2-proton signal in BChl 663. These results indicate the presence in BChl 663 of a C=C double bond between P6 and P7 in addition to that between P2 and P3. The structure of BChl 663 was hence concluded to be Chl a esterified with 2,6-phytadienol instead of phytol. In addition to BChl 663, two molecules of the 132-epimer of BChl a, BChl a′, were found to be present per reaction center, which may constitute the primary electron donor.
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  • 98
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    Hyperfine interactions 128 (2000), S. 167-181 
    ISSN: 1572-9540
    Keywords: NMR ; high pressure ; phase transitions ; magnetic materials
    Source: Springer Online Journal Archives 1860-2000
    Topics: Physics
    Notes: Abstract The importance of NMR high pressure studies of ordered magnetic materials for the understanding of the ground and excited states of magnetic conductors is discussed with examples from recent work on the manganese perovskites and the rare earth compounds SmMn2Ge2 and CeIn3. A brief discussion is given of the difference between true pressure experiments and the “chemical pressure” introduced by changing the composition of a material.
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  • 99
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    Springer
    Hyperfine interactions 127 (2000), S. 463-468 
    ISSN: 1572-9540
    Keywords: NMR ; surfaces ; Si(1 1 1) (7×7) ; Ru(0 0 1) ; Li adsorption
    Source: Springer Online Journal Archives 1860-2000
    Topics: Physics
    Notes: Abstract NMR experiments on 8Li adsorbed on semiconductor and metallic surfaces are described (Si(1 1 1)−(7×7) and Ru(0 0 1)). They yield detailed information on LDOS (EF), the local density of states at the nucleus and at Fermi energy.
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  • 100
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    Hyperfine interactions 127 (2000), S. 469-474 
    ISSN: 1572-9540
    Keywords: NMR ; single crystal surfaces ; optical pumping of Rb ; hyperpolarized 129Xe ; laser polarized 129Xe
    Source: Springer Online Journal Archives 1860-2000
    Topics: Physics
    Notes: Abstract Due to a lack of at least 2 orders of magnitude in the amount of sample nuclei, single crystal surfaces are out of reach for conventional NMR measurements. Our aim is to prove that highly polarized 129Xe provides a technique to overcome this restriction. Therefore an apparatus for polarizing 129Xe up to 0.7 by spin transfer from optically pumped Rb has been designed as well as an NMR spectrometer in combination with a UHV chamber with sample cleaning, cooling and characterization abilities and a special manifold of glass stopcocks with a liquid nitrogen cooled trap for dosing nitrogen free polarized Xe into the chamber onto the surface.
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