In silico exploration of cyclooxygenase inhibitory activity of natural compounds found in Myrica nagi using LC-MS

Abstract

The process of inflammation is associated with several disorders such as cardiovascular disease, cancer and arthritis. Cyclooxygenase (COX) receptors play an important role in inflammation. COX-2 is an endogenous enzyme which catalyses and converts arachidonic acid to prostaglandins and thromboxanes. The prediction of the docking of small molecules at the active site, i.e. receptor binding site, and the projection of the binding affinity of the complex is a crucial part of computer-aided drug design. The current study evaluates the COX-2 inhibitory activity of compounds detected in Myrica nagi, an actinorhizal plant, using an in-silico approach. Liquid chromatography (LC-MS) studies of M. nagi leaf extract revealed the presence of 21 compounds. The known COX-2 inhibitor Celecoxib was used as reference. Silico docking studies were carried out using iGemdock and verified by discovery studio and autodock software. Three important parameters—binding energy, inhibition constant and intermolecular energy—were determined. The results showed that all selected compounds showed binding energies between −28.19 kcal/mol to −63.13 kcal/mol in iGEMDOCK. Myricetin (−63.13 kcal/mol) showed the best binding energy compared with the Celecoxib reference (−62.35 kcal/mol). Discovery studio and autodock also calculated the same patterns of binding energy. All selected compounds displayed COX inhibitory activity, probably due to their structural parameters. These molecular docking analyses may lead to the further development of potent COX inhibitors for the treatment of inflammation.