Computational Drug Discovery of Potential Cyclooxygenase Inhibitors Using in Silico Studies

New drug discovery is considered broadly in terms of two kinds of investigational activities such as exploration and exploitation. Docking of small molecules in the receptor binding site and estimation of binding affinity of the complex is a part of structure-based drug design. The current study deals with the evaluation of the cyclooxygenase inhibitory activity of flavonoids using in silico docking studies. In this perspective, flavonoids like 4-methyl esculatin, vitexycarpin, wogonin, kaempferol, acacatechin, catechin, quercetin and celecoxib were selected. Celecoxib, a known cyclooxygenase inhibitor was used as the standard. In silico docking studies were carried out using AutoDock 4.2, based on Lamarckian genetic algorithm principle. Three important parameters like binding energy, inhibition constant and intermolecular energy were determined. The results showed that all the selected flavonoids showed binding energy ranging between -7.71 and -6.09 kcal/mol when compared with that of the standard (-5.95 kcal/mol). Intermolecular energy (-9.20 to -8.18 kcal/mol) and inhibition constant (2.23 to 34.37 μM) of the ligands also coincided with the binding energy. All the selected flavonoids contributed cyclooxygenase inhibitory activity because of their structural parameters. These molecular docking analyses could lead to the further development of potent cyclooxygenase inhibitors for the treatment of inflammation. _____________________________________________________________________________________________________________