Research Paper on An in silico study was conducted to identify a novel inhibitor of the enzyme enoyl-acyl carrier protein reductase (InhA) in Mycobacterium tuberculosis.

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Title: An in silico study was conducted to identify a novel inhibitor of the enzyme enoyl-acyl carrier protein reductase (InhA) in Mycobacterium tuberculosis.

Abstract: Enoyl-acyl carrier protein (ACP) reductase (InhA) of Mycobacterium tuberculosis (M. tb.) has been proven to be an effective target for treating tuberculosis and is regarded as a desirable enzyme for drug discovery. A potential target of M. tb, the InhA enzyme is a novel inhibitor of type II fatty acid biosynthesis, which regulates the synthesis of the mycobacte- ial cell envelope. For pharmacokinetics and molecular docking analyses, we assembled 80 active compounds from Ruta graveolens and citrus plants belonging to the Rutaceae family. The PubChem database and RCSB Protein Data Bank were used to retrieve the chemical structures of the 80 phytochemicals and the target protein’s three-dimensional structure, respectively. The computation of phytochemical roperties and molecular descriptors was used to predict the ADMET of the compounds, and Lipinski’s Rule of Five was used to evaluate the druglikeness of the compounds. Eleven of these pharmacokinetically-screened compounds underwent more in-depth analysis using AutoDock 4.2’s molecular docking analysis with an InhA target. With a binding energy (B.E.) of 10.80 kcal/mole and an inhibition constant (Ki) of 600.24 nM, gravacridonediol, a major glycosylated natural alkaloid from Ruta graveolens, may have promising inhibitory potential against InhA. These contrast with the B.E. and Ki values of the well-known inhibitor triclosan, which are 6.69 kcal/mole and 12.43 mM, respectively. Gravacridonediol was more effective at binding to the InhA target than the well-known inhibitor triclosan. The current study demonstrates that the naturally occurring substance gravacridonediol has drug-like qualities and shows promise in inhibiting InhA, a significant target enzyme of M. tb.

Keywords: FAS-II; gravacridonediol; InhA; molecular docking; Rutaceae family; tuberculosis

Paper Quality: SCOPUS / Web of Science Level Research Paper

Subject: Antibiotics

Writer Experience: 20+ Years

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