Molecular Docking and <i>In Silico</i> Cogitation Validate Mefenamic Acid Prodrugs as Human Cyclooxygenase-2 Inhibitor

Abstract

In silico <i>molecular docking is an efficient technique for drug design that predicts the optimized orientation of the ligand against a specific drug target. This is a cost-effective and time-saving technique that requires limited manpower. Nonsteroidal anti-inflammatory drugs (NSAIDs) are commonly prescribed drugs in various prescriptions. The drawbacks with NSAIDs in its long-term usage are gastric irritation, bleeding, and perforation. Prodrug approach is a commonly used method to overcome these side effects. In this study, the reported prodrugs of mefenamic acid were utilized to validate the molecular docking simulation process by comparing obtained</i> in silico <i>results with the reported</i> in vivo <i>results. The molecules were evaluated for their binding affinity against human cyclooxygenase-2 enzyme as well as their pharmacokinetics profile is predicted on the basis of Lipinski's and Veber rule. The</i> in silico <i>result showed high degree similarity with experimental results. This confirms the efficiency and reliability of the molecular docking technique for identification of potential lead compounds.</i>