MOLECULAR DOCKING ANALYSIS OF GOSSYPOL ANALOGUES AS HUMAN NEUTROPHIL ELASTASE (HNE), MATRIX METALLOPROTEINASES (MMP 2 AND 9) AND TYROSINASE INHIBITORS

摘要

In the present study, five gossypol analogues such as gossypol, gossypol acetic acid, gossypol polyvinyl pyrrolidine, diamino gossypol and ethyl gossypol were assessed on the docking behaviour of Human neutrophil elastase (HNE), Matrix metalloproteinases (MMP 2 & 9) and tyrosinase by utilizing PatchDock method. Furthermore, Molecular physicochemical, Drug-likeness, ADME (Absorption, Distribution, Metabolism and Excretion) analyses were also carried out using molinspiration and Swiss ADME methods respectively. The molecular physicochemical investigation showed that five gossypol derivatives showed two to three violations. Similarly, ADME analysis also predicated to have high gastro-intestinal (GI) absorption effect for the five gossypol analogues. The docking studies showed that diamino gossypol exhibited the highest binding energy for all the targeted enzymes such as HNE, MMP 2 and MMP 9 (except tyrosinase). Thus the present investigation provides new knowledge in understanding gossypol analogues as a possible inhibitor against HNE, MMP 2 & 9 and tyrosinase.