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International Journal of Zoology and Applied Biosciences Research Article
Rational drug design targeting SAH hydrolase: A Neplanocin-A-based inhibitor study
Pradeepa Alagupandi, Anto Suganya R, Devasena B, Tehseen Javed and Jenifer E
Year : 2025 | Pages: 518-521
Received on: 27/09/2025
Revised on: 28/10/2025
Accepted on: 25/11/2025
Published on: 01/12/2025
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Pradeepa Alagupandi, Anto Suganya R, Devasena B, Tehseen Javed and Jenifer E( 2025).
Rational drug design targeting SAH hydrolase: A Neplanocin-A-based inhibitor study
. International Journal of Zoology and Applied Biosciences, 10( 6), 518-521.
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Abstract
S-Adenosyl-L-homocysteine hydrolase (SAHH) is a key regulatory enzyme involved in cellular methylation pathways and an attractive antiviral and anticancer drug target. Neplanocin-A, a naturally occurring carbocyclic nucleoside, exhibits potent inhibitory effects on SAHH but suffers from toxicity and limited selectivity. This study applies a rational drug-design approach to optimize Neplanocin-A derivatives through structure-based modeling, virtual screening, docking analysis, molecular dynamics simulations, and ADMET profiling. Several modified analogues showed stronger binding affinity toward the SAHH catalytic site compared to the parent compound, along with improved predicted pharmacokinetic and toxicity profiles. The computational framework presented here provides a foundation for designing next-generation SAHH inhibitors with enhanced therapeutic potential
Keywords
S-adenosylhomocysteine hydrolase (SAHH), Neplanocin-A, Structure-based drug design, Molecular docking.
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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.
