Computational and artificial intelligence-guided discovery of potential therapeutic candidates targeting Ml0099 protein of Mycobacterium leprae. (PubMed, Comput Biol Chem) - Aug 14, 2026 - "Subsequent molecular dynamics simulations, MM-PBSA/GBSA and PCA analysis confirmed the stability of the protein-ligand complexes. Computational and AI-driven approaches demonstrated the potential biological role of ML0099 and identified the repurposed drugs Zileuton and Glipizide as promising inhibitors, providing a robust foundation for future experimental validation and therapeutic development."
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Amit Singh; Arbind Kumar; Sushil Kumar Shukla
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