Molecular Modeling, Drug Design and Binding Evaluation of New Oxazole Derivatives as Cyclooxygenase Inhibitors

Abstract

Furan, oxazole-derived Schiff base, and different aldehydes are to be combined to study their potential activities including anti-inflammatory action through COX enzyme inhibition. Molecular docking studies determine the most detailed probable view of drug-receptor interaction and have created a new rational approach to drug design. It suggests that these twelve compounds have strong interaction with COX-1 and COX-2 enzymes, which are responsible for the activity. In this article, 12 oxazole derivatives were docked inside cyclooxygenase-1 (COX-1) and cyclooxygenase-2 (COX-2) enzyme’s crystal structures to calculate the binding potency of each derivative within the active site. Molecular modeling and In silico prediction of ADME properties approaches were conducted and the two most effective derivatives were chosen with docking binding range (-10.311 to -9.02) kcal/mol and (-9.642 to -9.18) respectively. The binding ability of indomethacin, aspirin, and mofezolac were selected as non-selective COX inhibitors. Whereas celecoxib, valdecoxib, rofecoxib, and parecoxib stand for selective COX inhibitors.