Structural and Electronic Characteristics of a Series of Glycosidase Inhibitors
R. D. Anderson,
M. C. Milletti.
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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