biostudies-literatureUnknown15(25)Ittycheria SSPrevious in vitro and in vivo studies have shown an association between BRCA1-defective cancers and the expression of β-hCG, where accelerated tumor progression has been observed in the presence of β-hCG due to its binding to and phosphorylation of TGFβR-II. Given the absence of reported small molecule inhibitors against β-hCG, the present study endeavours to identify the interacting residues of β-hCG with TGFβR-II. Through virtual screening, molecular docking and dynamic simulation studies, the investigation identified six potential small molecule inhibitors, namely, cefotetan, 2',7'-dichlorofluorescein (DCF), 2',7'-difluorofluorescein (DFF), F6658-4634, F0922-0590 and F0385-0029. Notably, all inhibitors exhibited interacting residues on β-hCG that coincided with the site toRSC advances19561-19580https://www.ebi.ac.uk/biostudies/studies/S-EPMC12150210biostudies-literatureDiscovery of potential small molecule inhibitors against β-hCG: an in silico study with in vitro validation.PMC12150210Ittycheria SSAiswariya MASuman PNarayanaswamy NKaviya SSivakumar KCRamachandran BNeetha RLPatra DSrinivas PWarrier AVfalseDiscovery of potential small molecule inhibitors against β-hCG: an in silico study with in vitro validation.Previous in vitro and in vivo studies have shown an association between BRCA1-defective cancers and the expression of β-hCG, where accelerated tumor progression has been observed in the presence of β-hCG due to its binding to and phosphorylation of TGFβR-II. Given the absence of reported small molecule inhibitors against β-hCG, the present study endeavours to identify the interacting residues of β-hCG with TGFβR-II. Through virtual screening, molecular docking and dynamic simulation studies, the investigation identified six potential small molecule inhibitors, namely, cefotetan, 2',7'-dichlorofluorescein (DCF), 2',7'-difluorofluorescein (DFF), F6658-4634, F0922-0590 and F0385-0029. Notably, all inhibitors exhibited interacting residues on β-hCG that coincided with the site to2025-01-01T00:00:00Z2025 Jun2026-04-25T03:21:51.974Z2026-04-25T03:20:33.028ZS-EPMC121502104050331010.1039/d4ra08663e