In silico docking studies of alpha amylase inhibitory activity of some commercially available flavonoids

Abstract

Objective: The objective of this study was to evaluate the ?-amylase inhibitory activity of certain flavonoids using in silico docking studies. In this perspective, 4-methyl esculetin, Genestein and Herbacetin were prepared for the docking evaluation. Methods: In silico docking studies were carried out using recent version of AutoDock 4.2, which has the basic principle of Lamarckian genetic algorithm. Results: The results showed that the selected flavonoids showed binding energy ranging between -6.00 kcal/mol to -5.62 kcal/mol when compared with that of the standard (-1.97 kcal/mol). Inhibition constant (39.96 M to 75.71 M) and intermolecular energy (-6.60 kcal/mol to -7.46 kcal/mol) of the ligands also coincide with the binding energy. Conclusions: The selected compounds contributed excellent ?-amylase inhibitory activity than the standard because of its structural parameters. These in silico approach analyses of the selected flavonoids could lead to the further development to find the potent ?-amylase inhibitors for the treatment of diabetes.