Identification of a New Potential Reductase Inhibitor as an Anti-Tubercular Agent for Enoyl-Acp Reductase Inha Gene of Mycobacterium tuberculosis in Comparison with PT70 (5-Hexyl-2-(2-Methylphenoxy) Phenol)

Abstract:

Bacterium Mycobacterium tuberculosis is the causative agent for the disease tuberculosis (TB) and is responsible for more than ten million different infections with an additional accountability for about two million deaths every year. PT70 molecule as described in the literature acts as a drug in the market, which has been utilized as a curative agent for the disease. However, for these commercialized anti-tuberculotic drugs the causative agent that is Mycobacterium tuberculosis is becoming drug resistant in a progressive manner. Therefore, to combat the metabolic activity of the bacteria there is a need for a potent drug that could be subjected to cure TB. The present study deals with the perspective of designing a novel inhibitor as an anti-tuberculotic agent for which PT70 has been taken as a base molecule, which is henceforth used in molecular docking with the target INHA gene, and as a result, the process observed a binding energy as -10.133. Comparative molecules were selected based on the process of pharmacophore modeling which were then docked with the receptor molecule. On concluding remarks, top five molecules were prioritized on the bases of their binding energy (highest as -10.881) as compared to the PT70 molecule. Therefore, all such molecules selected will be taken as drug like molecules in future, which can be used for inhibiting the INHA gene. The aforementioned five molecules passed that ADMET analysis, membrane permeability test, pKa, and density function theory.

Key words: Anti-tuberculotic, PT70, Pharmacophore, Binding energy, Membrane Permeability, Drug discovery.