ArticleJournal of computer-aided molecular design2023
Discovery of novel and potent InhA direct inhibitors by ensemble docking-based virtual screening and biological assays.
Article in Journal of computer-aided molecular design, 2023. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 3 papers.
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Who cites it
3 citing papers in PubMed.
- Discovery of Putative GyrB Inhibitors againstCurrent medicinal chemistry · 2026Article
- Rational Design and Antimycobacterial Evaluation of Aryl Sulfonamide-Linked Isoniazid Hydrazones Against Mycobacterium Tuberculosis.ChemMedChem · 2025Article
- Identification of novel inhibitors targeting Mycobacterium abscessus InhA through virtual screening, docking, and molecular dynamic simulations.Scientific reports · 2025Article
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Authors and funding
7 authors.
Funding
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Abstract
Multidrug-resistant tuberculosis (MDR-TB) continues to spread worldwide and remains one of the leading causes of death among infectious diseases. The enoyl-acyl carrier protein reductase (InhA) belongs to FAS-II family and is essential for the formation of the Mycobacterium tuberculosis cell wall. Recent years, InhA direct inhibitors have been extensively studied to overcome MDR-TB. However, there are still no inhibitors that have entered clinical research. Here, the ensemble docking-based virtual screening along with biological assay were used to identify potent InhA direct inhibitors from Chembridge, Chemdiv, and Specs. Ultimately, 34 compounds were purchased and first assayed for the binding affinity, of which four compounds can bind InhA well with K
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