In Silico Design of Dapsone Analogues Effective Towards Enoyl Acyl Carrier Protein Reductase Enzyme of Mycrobacterium Leprae

Publication: World J Pharm Res
Software: ADMET Predictor®


A series of new antileprotic drugs targeting enoyl acyl carrier protein reductase (ENR) enzyme of Mycobacterium lepraewere designed by in silico techniques. Major focus of the research work was to probe
whether the substituted derivatives of dapsone would bind to target protein i.e ENR and if so, then how strongly. The 3D structure data of target protein for leprosy was derived from protein data bank (PDB). Multiple structureswere drawn and ADMET propertieswere calculated by Medchem Designer software. Parameters like logP, logD, logM, molecular weight, number of H-bond accepters and donors for all the designed molecules were calculated. Substituted dapsone derivatives violating Lipinski’s rule of drug-likeness were rejected. Compounds having acceptable drug-likeness were subjected to molecular docking study against enoyl acyl carrier protein reductase (ENR) enzyme of Mycobacterium leprae. Moleculardocking of the designed compounds was carried out by using HeX version 5.1. Docking results of proposed compoundsagainst ENR of Mycobacterium lepraewere compared with the standard dapsone to establish the pharmacodynamic efficiency. Overall in silico study generated few dapsone analogues with promising druggability and receptor binding interactions against M. leprae ENR