In silico binding study of bioactive Hispolon and its Analogues to mycobacterial mtfabH

Abstract

The emergence of drug resistant mycobacterial strains has urged us to find potential targets against Tuberculosis. Mycobacterium tuberculosis H37Rv s- ketoacyl acyl carrier protein synthase III (mtfabH) is one of the most promising target against Tuberculosis. This research focuses on understanding the binding site of hispolon (a polyphenolic bioactive compound) and its analogues in to the target mtfabH. Docking study was performed to position the bioactive ligands into the mtfabH binding site using AutoDock 4.0. The docking result was shows that the Hispolon (Hc analogue) and dihydrohispolons (DHd and DHe analogues) were efficiently bound to mtfabH. The consistency of binding of these analogues with the same site was also observed using cluster analysis (RMS tolerance of 4A). Hence these analogues may study further to serves as a new promising candidate to combat Mycobacterium tuberculosis resistant strains.