{"database":"biostudies-literature","file_versions":[],"scores":null,"additional":{"omics_type":["Unknown"],"volume":["15(25)"],"submitter":["Ittycheria SS"],"pubmed_abstract":["Previous <i>in vitro</i> and <i>in vivo</i> 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"],"journal":["RSC advances"],"pagination":["19561-19580"],"full_dataset_link":["https://www.ebi.ac.uk/biostudies/studies/S-EPMC12150210"],"repository":["biostudies-literature"],"pubmed_title":["Discovery of potential small molecule inhibitors against β-hCG: an &lt;i&gt;in silico&lt;/i&gt; study with &lt;i&gt;in vitro&lt;/i&gt; validation."],"pmcid":["PMC12150210"],"pubmed_authors":["Ittycheria SS","Aiswariya MA","Suman P","Narayanaswamy N","Kaviya S","Sivakumar KC","Ramachandran B","Neetha RL","Patra D","Srinivas P","Warrier AV"],"additional_accession":[]},"is_claimable":false,"name":"Discovery of potential small molecule inhibitors against β-hCG: an &lt;i&gt;in silico&lt;/i&gt; study with &lt;i&gt;in vitro&lt;/i&gt; validation.","description":"Previous <i>in vitro</i> and <i>in vivo</i> 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","dates":{"release":"2025-01-01T00:00:00Z","publication":"2025 Jun","modification":"2026-04-25T03:21:51.974Z","creation":"2026-04-25T03:20:33.028Z"},"accession":"S-EPMC12150210","cross_references":{"pubmed":["40503310"],"doi":["10.1039/d4ra08663e"]}}