IN SILICO STUDY FOR IDENTIFICATION OF DRUG LIKE INHIBITOR FROM NATURAL COMPOUNDS AGAINST INHA REDUCTASE OF MYCOBACTERIUM TUBERCULOSIS
Urikhimbam Joylaxmi, Manabendra Dutta Choudhury · International Journal of Pharmacy and Pharmaceutical Sciences · 2015
Objective: Natural products have played an important role for developing new drugs and becoming popular due to toxicity and side effects of allopathic medicine. The main objective of this research work is to find drug-like inhibitor from natural compounds that can help to treat tuberculosis. Methods: In silico docking studies were performed with four different compounds (isopimpinellin, pimpinellin, malic acid, and psoralen) from Angelica archangelica against enoyl acyl carrier protein reductase of Mycobacterium tuberculosis i.e., drug target. Flex X and Autodock Vina were used to dock the compound onto an active site of InhA to determine the probable binding of these inhibitors. Results: Among various natural compounds that were screened as inhibitors, psoralen was found to bind in closest proximity to the InhA binding site. This is compared to the commonly recommended anti-tubercular drugs. Drug like properties of these compounds were calculated by ADME/Tox calculations. Conclusion: According to molecular docking studies and ADME values the compound (psoralen) from Angelica archangelica was conformed as a promising lead compound and also will be the good starting point for natural plant based pharmaceutical chemistry.