| Abstract: | Cytochrome P450 mono-oxygenases (2UUQ) enzyme from Mycobacterium tuberculosis catalyzes oxidation of organic compoundssuch as lipids and steroidal hormones therefore remain as potential drug target. Currently available first line anti-tuberculosisdrugs have been caused several side effects in the body as well as resistance development by mycobacterium against these drugs,necessitates the considerable need for finding new drugs. Therefore, we propose a structure based computational method to find anew potential inhibitor for cytochrome P450 mono-oxygenases enzyme. Compounds from several ligand databases were dockedagainst the functional sites of 2UUQ (A) through the standard GEMDOCK v2.0 and AUTODOCK4.0 molecular docking tools.Commercially available chemical compound ZINC00004165 (5-[3-(2-nitroimidazol-1-yl) propyl] phenanthridine) has produced toprank with lowest interaction energy of -113.2 (via GEMDOCK) and lowest docking energy of -9.80 kcal/mol (via AUTODOCK) ascompared to first line anti TB compounds. Z score and normal distribution analysis verified that the ZINC00004165 compound hasmore affinity towards 2UUQ in comparison to large number of random population of compounds. ZINC00004165 is also inagreement with the drug likeness properties of Lipinski rule of five without any violation. Therefore, our finding concludes that thecommercial compound ZINC00004165 can act as a potential inhibitor against cytochrome P450 mono-oxygenases enzyme ofMycobacterium tuberculosis. |
