ABSTRACT Mycobacterium tuberculosis is a leading cause of infectious disease in the world today. The present anti-tuberculosis drugs have side-effects primarily liver damage and other adverse reactions like nausea, anorexia and vomiting. Emergence of multi-drug resistant strains of M. tuberculosis led to development of new and more potent anti-tuberculosis agents. A novel series of (E)-N’-benzylideneisonicotinohydrazide derivative have been reported as better anti-mycobacterium tuberculosis. Thus, mycobacterium tuberculosis cytochromes (MTB CYP121) was selected as a potential drug target and docked with the inhibitors. The Molecular docking analysis showed that nearly all the compounds bind strongly to active sites of the target with binding affinity ranging from (-5.3 to -17.2 kcal/mol) . However, compound 17 and 20 have higher binding score of (-12.4 and 17.2 kcal/mol) which were greater than the binding affinity of isoniazid (-5.9 kcal/mol) and enthambutol (-5.4 kcal/mol), the commercially sold anti-mycobacterium tuberculosis anti-tuberculosis drug. Our findings could be helpful for the design of new more potent anti-mycobacterium tuberculosis analogs
