ArticleCurrent computer-aided drug design2025
Computational Exploration of Isatin Derivatives for InhA Inhibition in Tuberculosis: Molecular Docking, MD Simulations and ADMET Insights.
Article in Current computer-aided drug design, 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 1 paper.
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1 citing paper in PubMed.
- Transformer-accelerated discovery of inhibitors targeting the RpsAJournal of cheminformatics · 2026Article
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Abstract
backgroundAnti-tubercular drug discovery is a critical research area aimed at addressing the global health burden imposed by
objectiveTo identify novel isatin derivatives that could serve as potential chemical templates for anti-TB drug discovery by targeting InhA.
methodsThe present work utilized various computational approaches, including molecular docking, binding free energy calculations, and conformational alignment studies to investigate the binding mode and interactions of carefully selected dataset of 88 isatin derivatives within InhA active site. Study also employed MD simulations of the most promising molecule to check the stability of the protein-ligand complex and
resultsResults provided insights into the structural features contributing to InhA inhibition, assessing overall drug-like characteristics of isatin derivatives and identified compound 48 (BA= -10.4 kcal mol
conclusionConsidering the aforementioned, isatin derivatives represents a novel framework for creating targeted InhA inhibitors during anti-
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