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  • Carbohydrates  (1)
  • Indirect drug design  (1)
  • 1
    Electronic Resource
    Electronic Resource
    A 3D QSAR approach to the search for geometrical similarity in a series of nonpeptide angiotensin II receptor antagonists (1994)
    Springer
    Journal of computer aided molecular design 8 (1994), S. 211-220 
    Details
    ISSN: 1573-4951
    Keywords: Binding affinity ; Structure-activity relationship ; Conformational analysis ; Chemometric methods ; Indirect drug design
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Summary A 3D QSAR methodology based on the combined use of conformational analysis and chemometrics was applied to perform a comparative analysis of the 3D conformational features of 13 nonpeptide angiotensin II receptor antagonists showing different levels of binding affinity. Conformational analysis by using a molecular mechanics MM2 method was carried out for each of these structures to obtain conformational minima. These minima were described by ten interatomic distances which define the relative spatial disposition of five significant atoms belonging to relevant functional groups present in all the 13 molecules. The structure-activity relationship between the interatomic distances and the biological activity was then assessed by using chemometric methods (cluster analysis, principal component analysis, classification methods). With our indirect approach based on the search for geometrical similarity it was possible, even though structural information on the receptor active site was lacking, to identify the 3D geometrical requirements for the binding affinity of nonpeptide angiotensin II receptor inhibitors.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00119868
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  • 2
    Electronic Resource
    Electronic Resource
    Synthesis of a Pseudo Tetrasaccharide Mimic of Ganglioside GM1 (1999)
    Weinheim : Wiley-Blackwell
    Liebigs Annalen 1999 (1999), S. 1311-1317 
    Details
    ISSN: 1434-193X
    Keywords: Asymmetric synthesis ; Carbohydrates ; Pseudosugars ; Carbohydrate mimics ; Ganglioside GM1 ; Cholera toxin ; Heat-labile toxin ; Chemistry ; General Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: -The pseudo tetrasaccharide 2 was designed to mimic ganglioside GM1, the membrane receptor of both the cholera toxin and of the heat-labile toxin of E. coli. Compound 2 retains the Gal and Neu5Ac recognition determinant of GM1 and uses as the scaffold element a new, conformationally restricted cyclohexanediol (DCCHD 3), with the same relative and absolute configuration of natural galactose. The diol 3 was enantioselectively synthesized by an asymmetric Diels-Alder reaction, followed by dihydroxylation of the resulting cyclohexene. Glycosylation of 3 with the sialyl donor 17 and the Galβ(1-3)GalNAc donor 15, followed by removal of the protecting groups, completed the synthesis of 2.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
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