article · Chemical Physics Impact
ABSTARCT Metastatic castration-resistant prostate cancer (mCRPC) is a lethal, therapy-resistant stage of prostate cancer driven by complex oncogenic signaling. This study applied an integrated computational framework to evaluate CHEMBL100076, a quinoline-3-carbonitrile derivative, as a potential multi-target inhibitor for mCRPC. Network pharmacology identified 55 core protein targets, including key hubs such as AR, EGFR, and SRC, implicated in cancer-related pathways. Molecular docking revealed strong binding affinities to AR, EGFR, SRC, GSK3B, and ESR1, while 100ns molecular dynamics simulations confirmed stable protein-ligand interactions. These findings support CHEMBL100076 as a promising Polypharmacology candidate for mCRPC treatment.
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DOI: 10.1016/j.chphi.2026.101150
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