ArticleChemMedChem2026
Structure-Based Discovery of Fumiquinazolines as Skp2-Cks1 Protein-Protein Interaction Disruptors: Mechanistic Computational Insights and Experimental Validation.
Article in ChemMedChem, 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
The S-phase kinase-associated protein 2 (Skp2)-cyclin-dependent kinase subunit 1 (Cks1) protein-protein interaction (PPI) plays a central role in recognition of phosphorylated p27 and therefore represents an attractive target for anticancer drug discovery. Herein, we sought to identify new small-molecule disruptors of the Skp2-Cks1 interface from a focused fumiquinazoline-scaffold library by combining virtual screening, molecular simulation, and experimental validation. Docking showed that all selected compounds occupied the Skp2-Cks1 interfacial hotspot. However, longer 1000-ns MD simulations, comparative MM/PBSA calculations, and interface-related metrics revealed distinct structural, energetic, and dynamic binding profiles among the selected compounds. Consistent with these analyses, comparative MM/PBSA evaluation of PPI stability showed that Fumiquinazoline D produced a positive
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