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International Journal of Zoology and Applied Biosciences Research Article
In silico drug design of natural compounds targeting Mycobacterium tuberculosis protein kinase B
Jothi Nagamani M, Cyril Allen Jonathan Winslow, Devasena B, Sowmiya B and Jenifer E
Year : 2025 | Pages: 509-513
Received on: 27/09/2025
Revised on: 22/10/2025
Accepted on: 25/11/2025
Published on: 01/12/2025
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Jothi Nagamani M, Cyril Allen Jonathan Winslow, Devasena B, Sowmiya B and Jenifer E( 2025).
In silico drug design of natural compounds targeting Mycobacterium tuberculosis protein kinase B
. International Journal of Zoology and Applied Biosciences, 10( 6), 509-513.
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Abstract
Mycobacterium tuberculosis Protein Kinase B (PknB) is an essential serine/threonine kinase involved in cell wall regulation, growth, and survival of the pathogen, making it a promising drug target for tuberculosis (TB). In the present study, natural alkaloids Indicine N-oxide, Lycopsamine, and Supinine were computationally investigated for their inhibitory potential against PknB. Molecular structures were optimized, and docking was performed using AutoDock Vina to identify binding affinity and key interactions. Physicochemical and ADMET screening assessed drug-likeness and safety properties, while molecular dynamics (MD) simulations were conducted to evaluate structural stability of ligand protein complexes. Docking results showed strong binding affinities, particularly for Indicine N-oxide (-9.2 kcal/mol), which formed stable hydrogen-bond networks with the ATP-binding pocket of PknB. MD simulations confirmed complex stability with low RMSD fluctuations and favorable interaction energies. ADMET analysis further supported good oral bioavailability and acceptable toxicity profiles. Overall, Indicine N-oxide and Lycopsamine emerged as promising natural inhibitors targeting PknB and warrant further in vitro and in vivo validation.
Keywords
Medicinal plants, Hepatocellular carcinoma, Liver cancer, Anticancer activity, Phytochemicals.
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© The Author(s) 2025. This article is published by International Journal of Zoology and Applied Biosciences under the terms of the Creative Commons Attribution 4.0 International License (creativecommons.org), which permits unrestricted use, distribution, and reproduction in any medium, provided the original author and source are credited.
