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  • 1
    Electronic Resource
    Electronic Resource
    Solubility and molecular modeling of triflumizole-β-cyclodextrin inclusion complexes (1995)
    Springer
    Journal of inclusion phenomena and macrocyclic chemistry 22 (1995), S. 15-32 
    Details
    ISSN: 1573-1111
    Keywords: β-Cyclodextrin ; triflumizole ; host-guest complex ; inclusion complex ; solvent accessible surface ; solubility enhancement ; hydrophobic effect ; dynamic Monte Carlo molecular docking
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract Solubility enhancement of the fungicide triflumicole byβ-cyclodextrin is explained using a thermodynamic approach. The influence of organic cosolvents on the overall equilibrium constants of triflumizole complexation withβ-cyclodextrin in aqueous solutions has been investigated. Their variance in mixed solvents is only partly explained by a competitive inclusion of substrate and cosolvent molecules inβ-cyclodextrin. The geometries of host-guest complexes have been estimated by molecular mechanics calculations. Their broad structural variety caused by the flexibility of host and guest molecules and different association possibilities of triflumizole have been analysed by a dynamic Monte Carlo docking method. The hydrophobic effect has been simulated by cominimization of the hydrophobic contributions to the solvation energy, calculated from the solvent accessible surface area of the complex and the conformational (potential) energy.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00706495
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  • 2
    Electronic Resource
    Electronic Resource
    The influence of cyclodextrin complexation on proton transfer in piperidinomethyl-2-naphthol (1995)
    Springer
    Monatshefte für Chemie 126 (1995), S. 299-301 
    Details
    ISSN: 1434-4475
    Keywords: β-Cyclodextrin ; Piperidinomethyl-2-naphthol ; Mannich base ; Host-guest complex ; Inclusion complex ; Proton transfer
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Description / Table of Contents: Zusammenfassung Piperidinomethyl-2-naphthol bildet Einschlußkomplexe mit β-Cyclodextrin mit einer Gleichgewichtskonstante von 265M −1. Das Protontransfer-Gleichgewicht zwischen neutraler Form und zwitterionischer Struktur wird durch diese Assoziation stark beeinflußt.
    Notes: Summary Piperidinomethyl-2-naphthol forms inclusion complexes with β-cyclodextrin with an equilibrium constant of 265M −1 in aqueous solution. The proton transfer equilibrium between the neutral and the zwitterionic form is strongly influenced by the association.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00816099
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