Virtual screening of natural and synthetic inhibitors of cyclooxygenase COX-2 enzyme using docking-scoring functions

Abstract

In this paper, theoretical elucidation of cyclooxygenase interaction with synthetic and natural bioactive molecules using molecular docking is studied with molecular docking implicating solvation parameters. Obtained results show that synthetics and natural inhibitors of thym interact differently with cyclooxygenase inflammation enzyme after including solvatation parameter and confirm primary studies concerning the anti-inflammatory effect. We conclude that the solvatation parameter must be taken into account in all molecular docking studies because of different results which permits a better comprehension of the inhibition process and more clear ideas to develop new drugs. Results allow us to propose chlorogenique as a novel molecule to be developed into a new novel drug.