ArticleFrontiers in pharmacology2025
Discovery of CMNPD31124 as a novel marine-derived PKMYT1 inhibitor for pancreatic ductal adenocarcinoma therapy: computational and biological insights.
Article in Frontiers in pharmacology, 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 2 papers.
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Who cites it
2 citing papers in PubMed.
- Design, Synthesis, Biological Activity Evaluation, and Molecular Docking of 2-Aminopyrimidine-Based PKMYT1 Inhibitors.Biomedicines · 2026Article
- Molecular Insight into the Recognition of DNA by the DndCDE Complex in DNA Phosphorothioation.International journal of molecular sciences · 2025Article
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4 authors.
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Abstract
Pancreatic ductal adenocarcinoma (PDAC) remains one of the deadliest cancers due to its late diagnosis, resistance to therapy, and a dismal 5-year survival rate of only 12%. Overexpression of PKMYT1-a key regulator of the cell cycle-correlates with poor patient outcomes, making it a promising therapeutic target. In this study, we identify CMNPD31124, a novel marine-derived indole alkaloid, as a potent PKMYT1 inhibitor. Molecular docking revealed that CMNPD31124 has superior binding affinity compared to the reference compound Cpd 4, forming robust interactions with critical residues such as CYS-190, TYR-121, and GLY-122. Molecular dynamics simulations further demonstrated its stable binding conformation and dynamic adaptability, with Chai-1 modeling supporting a covalent binding mechanism at the PKMYT1 active site. Importantly,
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