engleski

Two-dimensional quantitative structure–activity relationship study on polyphenols as inhibitors of α-glucosidase

Polyphenols and their derivates have been reported to exhibit inhibitory activity against α- glucosidase. The relationship between structure and inhibitory activity of polyphenols was studied by means of multiple linear regression analysis with use of various descriptors derived from the 2D and 3D representations of molecules and physicochemical parameters calculated by DRAGON. The best model for the prediction of inhibitory activity was obtained using combination of topological charge index (JGI2), information index (CIC2), and number of exoconjugated C atoms (nCconjR). This study revealed that an enhanced inhibitory activity of polyphenols is mainly conditioned by stabilization of molecule due to intramolecular electron and charge delocalization.

polyphenols ; α-glucosidase ; inhibitory activity ; QSAR

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