ArticleRSC advances2026
Molecular modeling of 7-propanamide benzoxaboroles as CPSF3 inhibitors through docking-based 3D-QSAR and molecular dynamics simulations.
Article in RSC advances, 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
Benzoxaboroles are boron-based heterocycles with broad therapeutic potential, including two FDA-approved drugs, tavaborole and crisaborole. It was reported that the discovery of 7-propanamide benzoxaboroles as novel potent anti-cancer agents, with compound 44 inhibiting cleavage and polyadenylation specific factor 3 (CPSF3), a key mRNA processing enzyme. By blocking CPSF3's RNA-binding function, compound 44 disrupts pre-mRNA cleavage and induces cancer cell death. In our current study, we systematically investigated the structure-activity relationships (SARs) of a series of 7-propanamide benzoxaboroles using docking-based three-dimensional quantitative structure-activity relationship (3D-QSAR). Comparative molecular field analysis (CoMFA,
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