Analytics for In Silico Development of Inhibitors from Neem (Azadirachta Indica) Against Pantothenate Synthetase of Mycobacterium Tuberculosis

Abstract

Tuberculosis is the disease which is caused due to the infection of Mycobacterium tuberculosis. The multidrug resistance Mycobacterium tuberculosis is the main problem in the treatment of this worldwide health threats. So there is an urgent need for the development of new drug for tuberculosis. Pantothenate synthase (PS) is a valid target for rational drug designing against Mycobacterium tuberculosis as it is absent in animal system. Neem (Azadirachta indica) has been used as traditional Indian medicine since the ancient era. Preparations of this plat or the whole extract of the same are widely reported to put forth, pesticidal, insecticidal, and agrochemical properties. In this study, we have modeled binding modes of selected known anti-tubercular compounds and different compounds of Neem plant against pantothenate synthase (PS) using advanced docking program AutoDock Vina. From that result, we have identified a few potential compounds from Neem plant having affinity toward pantothenate synthase (PS). The selected compounds or derivatives of the compounds could be of biological significance in inhibition of growth of Mycobacterium tuberculosis in human system. This study can result in the development of novel natural origin anti-tubercular drugs.