Structure-based Design Of Benzophenone Inhibitors Targeting Enoyl-ACP Reductase Enzyme
M. M. V. Ramana, Rama Sadashiv Lokhande, Urmila J. Joshi, Vrushali Gadre, K Kundnani, Rafi Marg, Cuffe Parade · 2014
Mycobacterium leprae is the causative agent of the disease, leprosy. As M. leprae develops resistance against most of the drugs, novel drug targets are required in order to design new drugs. The present study is aimed at finding the active site of the protein, which is used as a strategy in drug design. Enoyl-acyl carrier protein reductase is one of the receptor proteins used in drug discovery for screening anti-leprosy agents. The crystal structure of the inhibited M. leprae InhA complex PDB ID: 2NTV provide the details of protein–ligand interactions. Series of compounds having benzophenone moiety were designed. The virtually designed drug candidates have docked well in the active site region of the protein. The prediction of ADME properties was also performed by Qikprop software.