Structural and Electronic Characteristics of a Series of Glycosidase Inhibitors

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

Journal Name: Letters in Drug Design & Discovery

Volume 4 , Issue 8 , 2007

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Abstract:

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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Article Details

VOLUME: 4
ISSUE: 8
Year: 2007
Page: [587 - 595]
Pages: 9
DOI: 10.2174/157018007782794527
Price: $65

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