ArticleJournal of computer-aided molecular design2026
Structure-guided identification and experimental validation of NAT10-targeting small molecules in colorectal cancer cells.
Article in Journal of computer-aided molecular design, 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
Colorectal cancer (CRC) remains a major cause of cancer-related mortality worldwide, and patients with advanced or metastatic disease still require more effective targeted therapeutic options. N-acetyltransferase 10 (NAT10), an RNA acetyltransferase responsible for N4-acetylcytidine (ac4C) modification, has been implicated in CRC progression, metastasis, immune evasion, and therapy resistance. The recently resolved human NAT10 structure (PDB ID: 9J3C) provides a structural basis for rational discovery of NAT10-directed chemical scaffolds. We combined large-scale virtual screening, molecular simulation, and cellular testing to identify NAT10-targeting compounds. Approximately 300,000 molecules were screened by hierarchical docking, followed by ADMET prediction, 100-ns molecular dynamics simulations, and MM/PBSA analysis. G856-6814 showed a predicted binding free energy of - 26.33 ± 3.37 kcal/mol and inhibited HCT116 cell viability with an IC
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