IN SILICO DOCKING STUDY OF MYCOBACTERIUM TUBERCULOSIS RV1250 PROTEIN USING ISONIAZID AND A NOVEL MODELED COMPOUND

Аннотация

Tuberculosis (TB) remains a major global health threat, largely due to the emergence of drug-resistant strains of Mycobacterium tuberculosis. Identifying novel molecular targets is critical for the development of new therapeutic agents. In this study, the Rv1250 efflux protein of M. tuberculosis was selected as a potential drug target. Molecular docking analysis was conducted using AutoDock Vina to evaluate the binding affinity of two ligands: isoniazid, a known anti-TB drug, and a newly designed in silico compound. The docking results revealed that the novel compound exhibited a binding affinity of –8.0 kcal/mol, which is more favorable than that of isoniazid (–6.1 kcal/mol). The new ligand formed stronger hydrogen bonds and hydrophobic interactions within the active site of the Rv1250 protein. These findings suggest that the novel molecule may serve as a potential inhibitor of Rv1250 and warrants further biological investigation.