https://biointerfaceresearch.com/ 7023 Article Volume 12, Issue 5, 2022, 7023 - 7039 https://doi.org/10.33263/BRIAC125.70237039 In silico Approach to Identify Potent Bioactive Compounds as Inhibitors against the Enoyl-acyl Carrier Protein (acp) Reductase Enzyme of Mycobacterium tuberculosis Diptendu Sarkar 1 , Arpan Kumar Maiti 2 , Rawaf Alenazy 3 , Babu Joseph 3,* 1 Department of Microbiology, Ramakrishna Mission Vidyamandira, Belur Marh, Howrah 711202 West Bengal India; diptendu81@gmail.com (D.S.); 2 Department of Zoology, University of North Bengal, Raja Rammohunpur, Darjeeling 734013 West Bengal India; arpankrmaiti@nbu.ac.in (A.K.M.); 3 Department of Clinical Laboratory Sciences, College of Applied Medical Sciences, Shaqra University, Shaqra, Kingdom of Saudi Arabia, ralenazy@su.edu.sa (R.A.), babujosephindia@yahoo.com (B.J.); * Correspondence: babujosephindia@yahoo.com (B.J.); Scopus Author ID 34872374200 Received: 20.09.2021; Revised: 25.10.2021; Accepted: 28.10.2021; Published: 21.11.2021 Abstract: The enoyl-acyl carrier protein (ACP) reductase (InhA) of Mycobacterium tuberculosis elongates acyl fatty acids, which are progenitors of mycolic acids and that are mycobacterial cell wall parts. The aim is to discover potent therapeutic novel bioactive compounds as enoyl-acyl carrier protein (ACP) reductase (InhA, PDB ID: 4U0J) antagonists using an in silico drug design scheme. Structure- based computerized prediction of drug-receptor interactions. PyRx virtual screening tool was used to conduct molecular docking investigations on enoyl-ACP reductase. A target-based ligand selection strategy to choose ligand compounds was employed. The ligand structure was chosen using LEA3D- CNRS. Medication data set that was approved by the FDA: 2028 molecule (s) were used in the study. Around 27 bioactive molecules can bind to the 4U0J, with docking scores ranging from -6.2 to -11.2 Kcal/mol. Compound CHEMBL441373 was shown to have the highest acceptable docking energy (- 11.1Kcal/mol), making it a good candidate for a cell wall protein inhibitor (4U0J) that should be investigated further in vivo and in vitro. The anti-mycobacterial ability of triazole scaffolding in a new therapeutic was determined. Compound CHEMBL441373 is located to possess high docking energy (- 11.1Kcal/mol) and is shown as a suitable molecule of cell wall protein inhibitor (4U0J). Keywords: Peptidoglycan; antagonists; cell wall protein; bioactive molecule; docking energy. © 2021 by the authors. This article is an open-access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (https://creativecommons.org/licenses/by/4.0/). 1. Introduction Tuberculosis is a respiratory ailment caused by Mycobacterium tuberculosis. This bacterium is found in the lungs, but if left untreated, it can spread to other parts of the body. From the mouth or air, droplets from a sick individual can spread this bacterium to healthy people [1]. A combination of antibiotics is used to treat this infection. The cell wall targeting antibiotics could be beneficial to treat this bacteria and stop their replication in the lungs [2]. This disease is typically treated over a period of 6-9 months. Historically, most drugs were discovered either by selecting the relevant element in traditional medicines or by chance [3]. Realizing how sickness and diseases are driven at the molecular and physiological levels, and selecting appropriate characteristics that tend upon the knowledge, has been a unique