IDENTIFICATION OF ETHR INHIBITOR TARGETING MYCOBACTERIUM TUBERCULOSIS: AN INSIGHT FROM MOLECULAR DOCKING STUDY

Objective: Mycobacterium tuberculosis (MTB) is a pathogenic bacterium of the Mycobacteriaceae family that causes TB. EthR transcriptional regulator which involved in repression monooxygenase EthA responsible for formation active metabolite Eth. Inhibitors DNA binding protein induce conformational change this repressor, thus preventing its to operator, consequently resulting increased transcription and bioactivation Methods: In study, we used first-line second-line drugs their analogues validate affinity MTB. Molegro Virtual Docker (MVD) utilized virtual screening validation MolDoc, Rerank, hydrogen bond parameters ETH, isoniazid (INH), clofazimine (CLF), modified derivatives The molecules; ETH4, INZ2, CLF3, CLF4 show more affinities than native compounds INH, CLF top scoring compound was docked by auto dock vina PyRx get best conformer pose intermolecular interactions. Results: had lowest MolDock score -176.29kcal/mol H-bonding energy -6.89kcal/mol MVD screening. generated shown -7.1 ligand interactions with THR130 LYS68, respectively, stabilized site protein. Conclusion: We concluded has better inhibitory efficacy other towards However, these results need be further substantiated through vitro vivo experimental studies.