In silico Approach to Identify Potent Bioactive Compounds as Inhibitors against the Enoyl-acyl Carrier Protein (acp) Reductase Enzyme of Mycobacterium tuberculosis

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).