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Letters in Drug Design & Discovery


ISSN (Print): 1570-1808
ISSN (Online): 1875-628X

Structural and Electronic Characteristics of a Series of Glycosidase Inhibitors

Author(s): R. D. Anderson and M. C. Milletti

Volume 4 , Issue 8 , 2007

Page: [587 - 595] Pages: 9

DOI: 10.2174/157018007782794527

Price: $65


Molecular orbital calculations are used to determine structural and electronic characteristics of a series of sugar mimics, which are correlated with experimentally determined activity toward glycosidases. Differences in activity between α- and β-glycosidase correlate to the position of the HOMO surface of the neutral form of the inhibitor. A correlation is also found between relative activity and energy of the HOMO.

Keywords: Glycosidase inhibitors, Density functional theory, Natural charges, HOMO surface, Glucose, Nojirimycin, Aminocyclopentitols

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