ArticleRSC advances2026
Target deconvolution of a selective HepG2 cytotoxic hit identifies GSTP1 and TRAP1 as candidate molecular targets.
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
Hepatocellular carcinoma (HCC) remains a lethal malignancy with limited therapeutic options in advanced disease, highlighting the need to identify selective cytotoxic agents and biologically relevant molecular targets for early anticancer drug discovery. In this study, a focused in-house compound set was screened against HepG2, MCF-7, and MDA-MB-231 cancer cell lines using the MTT assay to identify compounds with selective activity toward HCC-derived cells. The most active hit, HTS00019, was then subjected to an integrated computational target-deconvolution workflow comprising SEA target prediction, reverse docking against cancer-relevant proteins, binding-mode analysis, 100 ns molecular dynamics simulations, MM-GBSA binding free energy estimation, and
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