The discovery of inhibitors of Fas-mediated cell death pathway using the combined computational method |
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| Authors: | Seo Hee Jung Ji Hee Suh Eun Hee Kim Jun Tae Kim Seung-Eun Yoo Nam Sook Kang |
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| Affiliation: | 1. Graduate School of New Drug Discovery and Development, Chungnam National University, Daehakno 99, Yuseong-gu, Daejeon 305-764, Republic of Korea;2. Bio-organic Science Division, Korea Research Institute of Chemical Technology, Yuseong-gu, Daejeon 305-600, Republic of Korea;3. College of Biological Science and Biotechnology, Chungnam National University, Daehakno 99, Yuseong-gu, Daejeon 305-764, Republic of Korea |
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| 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. |
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| Keywords: | Fas-mediated cell death pathway Pharmacophore 3D-QSAR |
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