Journal of Virology and Infectious Diseases

Volume 1, Issue 1 (2020)

Research Article - Open Access
In Silico Analysis of Some Phytochemicals as Potent Antitubercular Agents Targeting Mycobacterium tuberculosis RNA Polymerase and InhA Protein

Md Emran1, Md Mofijur Rahman1, Afroza Khanam Anika1, Sultana Hossain Nasrin1, Abu Tayab Moin2*

1 Department of Biochemistry and Biotechnology, Faculty of Basic Medical and pharmaceutical Sciences, University of Science and Technology Chittagong, Chattogram, Bangladesh

2 Department of Genetic Engineering and Biotechnology, Faculty of Biological Sciences University of Chittagong, Chattogram, Bangladesh

*Corresponding Author:
Abu Tayab Moin
Department of Genetic Engineering and Biotechnology, Faculty of Biological Sciences University of Chittagong, Chattogram, Bangladesh.
E-mail: tayabmoin786@gmail.com

Received date: November 06, 2020; Accepted date: December 08, 2020; Published date: December 16, 2020

Citation: Emran Md, et al. (2020) In Silico Analysis of Some Phytochemicals as Potent Anti-tubercular Agents Targeting Mycobacterium tuberculosis RNA Polymerase and InhA Protein. J Virol Infect Dis. 2020;1(1):15-35.

Copyright: © 2020 Emran Md, et al. This is an open-access article distributed under the terms of the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original author and source are credited.

Abstract

Tuberculosis (TB) is a contagious disease, caused by Mycobacterium tuberculosis (MTB) that has infected and killed a lot of people in the past. At present treatments against TB are available at a very low cost. Since these chemical drugs have many adverse effects on health, more attention is now given on the plant-derived phytochemicals as potential agents to fight against TB. In this study, 5 phytochemicals, 4-hydroxybenzaldehyde, benzoic acid, bergapten, psoralen, and p-hydroxybenzoic acid, are selected to test their potentiality, safety, and efficacy against two potential targets, the MTB RNA polymerase and enoyl-acyl carrier protein (ACP) reductase, the InhA protein, using various tools of in silico biology. The molecular docking experiment, drug-likeness property test, ADME/T-test, P450 SOM prediction, pharmacophore mapping, and modeling, solubility testing, DFT calculations, and PASS prediction study had confirmed that all the molecules had the good potentiality to inhibit the two targets. However, two agents, 4-hydroxybenzaldehyde and bergapten were considered as the best agents among the five selected agents and they also showed far better results than the two currently used drugs, that function in these pathways, rifampicin (MTB RNA polymerase) and isoniazid (InhA protein). These two agents can be used effectively to treat tuberculosis.

Keywords

Tuberculosis; 4-Hydroxybenzaldehyde; Bergapten; Molecular docking.