ArticleFrontiers in cellular and infection microbiology2026
Artificial intelligence-guided discovery of a lead compound with antifolate-like activity against bacterial and human thymidylate synthases.
Article in Frontiers in cellular and infection microbiology, 2026. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.
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Abstract
Thymidylate synthase (TYMS) is an established colorectal cancer (CRC) target. We evaluated whether conserved active-site architecture between human TYMS and the bacterial homolog TYSY KLEP7 could support early cross-species TYMS-axis lead discovery within the antifolate landscape. AlphaFold3, Chai-1 complex modeling, crystal-structure cross-validation, docking, ligand strain energy, MM-GBSA rescoring, and explicit-solvent MD were integrated to compare pocket states and prioritize antifolate-like Compound 8. Modeling indicated that Compound 8 preserves an acidic folate-groove anchoring motif while tolerating species- and ligand-induced pocket variation. Phenotypic assays showed dose-dependent inhibition of CRC cell viability with preliminary NCM460 selectivity, whereas antibacterial activity against
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