Discovery of potential small molecule inhibitors against β-hCG: an <i>in silico</i> study with <i>in vitro</i> validation.

ABSTRACT: 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 to

SUBMITTER: Ittycheria SS 

PROVIDER: S-EPMC12150210 | biostudies-literature | 2025 Jun

REPOSITORIES: biostudies-literature