Work

Target-specific modulation of oncogenic pathways in prostate cancer by CHEMBL100076: insights from network pharmacology, molecular docking, and dynamics simulations

Year: 2026

Type: article

Abstract: 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.

Source: Chemical Physics Impact

DOI: 10.1016/j.chphi.2026.101150

Authors: Jerry Emmanuel, Mayowa Agbi, Solomon Rotimi, Jelili Oyelade

Institution: Covenant University

Language: English

Topic: Computational Drug Discovery Methods

Subfield: Computational Theory and Mathematics

Field: Computer Science

Domain: Physical Sciences

SDG: Good health and well-being

Open Access status: gold

Estimated APC paid: $1,520