title: The discovery of inhibitors of Fas-mediated cell death pathway using the combined computational method.
abstract: In this study, pharmacophore and 3D-QSAR models were developed for analogues of 3-substituted-benzofuran-2-carboxylate as inhibitors of Fas-mediated cell death pathways. Our pharmacophore model has good correspondence with experimental results and can explain the variance in biological activities coherently with respect to the structure of the data set compounds. The predictive power for our synthesized compounds were 0.96 for the pharmacophore model, 0.58 for the comparative molecular field analysis (CoMFA) model, and 0.57 for the comparative molecular similarity analysis (CoMSIA) model.
authors.affiliation: Graduate School of New Drug Discovery and Development, Chungnam National University, Yuseong-gu, Daejeon, Republic of Korea.
authors.forename: Seo Hee
authors.initials: SH
authors.lastname: Jung
authors.forename: Ji Hee
authors.initials: JH
authors.lastname: Suh
authors.forename: Eun Hee
authors.initials: EH
authors.lastname: Kim
authors.forename: Jun Tae
authors.initials: JT
authors.lastname: Kim
authors.forename: Seung-Eun
authors.initials: SE
authors.lastname: Yoo
authors.forename: Nam Sook
authors.initials: NS
authors.lastname: Kang
mesh_terms: D001572:Benzofurans / Q000138:chemical synthesis / Q000737:chemistry / Q000494:pharmacology*; D016923:Cell Death / Q000187:drug effects; D055808:Drug Discovery; D006801:Humans; D008958:Models, Molecular; D015394:Molecular Structure; D021281:Quantitative Structure-Activity Relationship; D019014:fas Receptor / Q000037:antagonists & inhibitors* / Q000378:metabolism
chemical_list: D001572:Benzofurans; C491901:FAS protein, human; D019014:fas Receptor
keywords: 3D-QSAR; Fas-mediated cell death pathway; Pharmacophore