Molecular docking study of catechol-O-methyltrasferase inhibitor on enoyl acyl carrier protein reductase of mycobacterium tuberculosis

Author : Shirish Deshpande, Navin Chaudhari

Tuberculosis, a disease largely observed to be caused by Mycobacterium tuberculosis bacteria, affects mainly to the lung. Most of anti-tubercular drug therapy leads to development of multi-drug resistant tuberculosis (MDR-TB) or extensive-drug resistant tuberculosis (XDR-TB) caused by extensive usage of anti-TB drugs. COMT inhibitor which are used in treatment of Parkinsonís disease have some similarity to the enoyl acyl carrier protein reductase (InhA) of Mycobacterium tuberculosis, which is responsible for synthesis of mycolic acid, essential component of bacterial cell wall. Molecular docking study of COMT inhibitor was performed on enoyl acyl carrier protein reductase (InhA) of Mycobacterium tuberculosis having PDB ID 1ENY by using Biomed CAche software. Docking study performed on 150 molecules of COMT inhibitor out of them twelve best poses [C1 (-93.395), C2 (-92.433), C48 (-91.890), C54 (-94.873), C56 (-92.810), C94 (-90.849), C102 (-97.113), C114 (-92.958), C125 (-95.436), C142 (-90.994), C145 (-97.534)] are selected and evaluated for Biological activity by using PASS Online and Toxicity study performed by using OSIRIS property explorer. C48 having a good binding affinity to InhA and shows better anti-tubercular activity (Pa-0.419, Pi-0.0026) and have no major toxicity found by OSIRIS property explorer.

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