ArticleDiscover oncology2025
CEG-0598, a novel dual inhibitor of EGFR and C5aR demonstrates in vitro anticancer and antimetastatic activity in prostate cancer cells.
Article in Discover oncology, 2025. 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
backgroundThe EGFR is abundantly expressed in prostate cancer (PC). The anaphylatoxin C5a induces leukocyte migration via the C5a receptor (C5aR) by releasing matrix metalloproteinases (MMP) to favor metastasis in the tumor microenvironment. This work aims to selectively inhibit the EGFR and C5aR in PC cells to abort cell growth/ proliferation and metastasis.
methodsFor lead identification, high-throughput virtual screening (HTVS) of the ChemBridge library was followed by protein-ligand interaction profilers, GROMACS, and GMX-MMPBSA techniques. LNCaP and PC3 cells were used to validate in vitro efficacy.
resultsHTVS identified CEG-0598 with favorable binding affinities of - 10.2 kcal/mol and - 13.5 kcal/mol towards EGFR and C5aR respectively. Molecular dynamic simulations demonstrated stable binding interactions for CEG-0598 with Root Mean Square Deviation values around 0.06 nm. The ΔG binding calculation was - 50.29, and - 51.64 for EGFR and C5aR respectively. ADME supported favorable small molecule characteristics and selective inhibition profiles. Kinome-wide off-target virtual screening predicted EGFR to have above-average docking scores. CEG-0598 inhibited EGFR and C5aR activities with IC
conclusionCEG-0598 is a selective EGFR/C5a dual inhibitor that downregulates MMP activity to control proliferation, migration and induce apoptosis, in PC cells warranting further preclinical developments.
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