The discovery of inhibitors of Fas-mediated cell death pathway using the combined computational method

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 co...

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Veröffentlicht in:Bioorganic & medicinal chemistry letters 2013-09, Vol.23 (18), p.5155-5164
Hauptverfasser: Jung, Seo Hee, Suh, Ji Hee, Kim, Eun Hee, Kim, Jun Tae, Yoo, Seung-Eun, Kang, Nam Sook
Format: Artikel
Sprache:eng
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Zusammenfassung: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.
ISSN:0960-894X
1464-3405
DOI:10.1016/j.bmcl.2013.07.018