Integrated computational and experimental identification of Aurora A kinase inhibitors for breast cancer therapy. (PubMed, SAR QSAR Environ Res) - Oct 20, 2026 - "Molecular docking found that rucaparib (ZINC000000025958; C1), riboflavin (ZINC000002036848; C2), and imiquimod (ZINC000019632912; C3) were effective AURKA inhibitors. Molecular dynamics (MD) simulations and MM-GBSA analysis indicated that the C1 protein-ligand complex maintained structural integrity and favourable binding energetics throughout the simulation trajectory. Further, in vitro MTT assays demonstrated significant dose-dependent anticancer activity and reduced AURKA expression in MCF-7 cells, highlighting rucaparib's potential for breast cancer therapy."
Journal • Breast Cancer • Oncology • Solid Tumor • AURKA
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E Verma; I Irfan; J Singh; S A Amin; S Mishra
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