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International Journal of Zoology and Applied Biosciences Research Article
Structure-based drug design and in silico analysis of SMAD3 as a therapeutic target in Leukemia
Raju S, Anto Suganya R, Devasena B, Sowmiya B and Sujitha K
Year : 2025 | Pages: 215-219
Received on: 12/09/2025
Revised on: 20/10/2025
Accepted on: 25/10/2025
Published on: 20/11/2025
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Raju S, Anto Suganya R, Devasena B, Sowmiya B and Sujitha K ( 2025).
Structure-based drug design and in silico analysis of SMAD3 as a therapeutic target in Leukemia
. International Journal of Zoology and Applied Biosciences, 10( 6), 215-219.
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Abstract
Smad 3 is a central intracellular mediator of the TGF-β signaling pathway and plays a key role in leukemogenesis by regulating proliferation, differentiation, apoptosis, and immune evasion. Aberrant Smad3 activation contributes to leukemia progression by promoting transcription of oncogenic genes and suppressing antitumor responses. The present study employs structure-based drug design to identify small-molecule inhibitors capable of targeting Smad3’s MH1 DNA-binding domain and MH2 functional domain. A curated library of 7,500 drug-like compounds was screened through virtual screening, molecular docking, and ADMET analysis using PyRx, AutoDock Vina, SwissADME, and pkCSM. Docking results revealed several compounds with strong predicted binding affinities (−8.2 to −9.3 kcal/mol), forming stable interactions with key residues such as Lys33, Ser41, Arg74 (MH1), and Ser360, Asp385, and Lys377 (MH2). ADMET profiling confirmed favorable absorption, drug-likeness, and non-toxic characteristics for the top hits. The findings highlight promising candidate molecules for inhibition of Smad3 signaling in leukemia and provide a computational foundation for further preclinical development.
Keywords
Leukemia, Structure-based drug design, In silico drug discovery, Molecular docking, Virtual screening.
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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.
