Discovery of potential cholesterol esterase inhibitors using in silico docking studies

Abstract

New drug discovery is considered broadly in terms of two kinds of investigational activities such as exploration and exploitation. This study deals with the evaluation of the cholesterol esterase inhibitory activity of flavonoids apigenin, biochanin, curcumin, diosmetin, epipervilline, glycitein, okanin, rhamnazin and tangeritin using in silico docking studies. 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 -7.08 kcal/mol to -5.64 kcal/mol when compared with that of the standard compound gallic acid (-4.11 kcal/ mol). Intermolecular energy (-9.13 kcal/mol to -7.09 kcal/mol) and inhibition constant (6.48 μM to 73.18 μM) of the ligands also coincide with the binding energy. All the selected flavonoids contributed cholesterol esterase inhibitory activity, these molecular docking analyses could lead to the further development of potent cholesterol esterase inhibitors for the treatment of obesity.