ArticleMolecular diversity2026
Quantum chemical optimization and residue-specific stabilization of CDK20 inhibitors in hepatocellular carcinoma.
Article in Molecular diversity, 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
Cyclin-dependent kinase 20 (CDK20), also known as cell cycle-related kinase (CCRK), plays a pivotal role in hepatocellular carcinoma (HCC) progression by regulating β-catenin signaling and promoting uncontrolled proliferation. Despite its emerging significance, selective small-molecule inhibitors of CDK20 remain unexplored. In this study, a known CDK20 inhibitor, ISM042-2-048, was employed as a reference to retrieve structurally similar compounds from the PubChem database using an 85% similarity threshold. Out of 6,235 candidates, the top three compounds (153295720, 145037521, and 163292314) were shortlisted through MTiOpenScreen-based virtual screening. Geometry optimizations using density functional theory (B3LYP/cc-pVDZ) refined each ligand's electronic properties before re-docking against the AlphaFold-derived CDK20 structure. 153295720 exhibited the highest binding affinity (- 11.8 kcal/mol), engaging critical active-site residues such as Met
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