Computational drug design of potential α-amylase inhibitors using some commercially available flavonoids

Abstract

The primary objective of this study was to investigate the α-amylase inhibitory activity of flavonoids using in silico docking studies. In this perspective, flavonoids like biochanin, chrysin, hesperitin, morin, tricin and vitexycarpin were selected. Acarbose, a known α-amylase inhibitor was used as the stan-dard. In silico docking studies were carried out using AutoDock 4.2, based on the Lamarckian genetic algorithm principle. The results showed that all the selected flavonoids showed binding energy ranging between -7.20 kcal/mol to -6.21 kcal/mol when compared with that of the standard (-2.94 kcal/mol). Inhibition constant (5.31 µM to 27.89 µM) and intermolecular energy (-8.99 kcal/mol to -7.41 kcal/mol) of the flavonoids also coincide with the binding energy. The α-amylase inhibitory activity of the selected flavonoids was in order of tricin > hesperitin > vitexycarpin > chrysin > morin > biochanin. These molecular docking analyses could lead to the further development of potent α-amylase inhibitors for the treatment of diabetes. DOI: http://dx.doi.org/10.3329/bjp.v9i1.17502 Bangladesh J Pharmacol 2014; 9: 72-76