Abstract
Background: Biotransformed bufadienolides are new kind of cytotoxic products with novel structures.
Method: Herein, 3D-QSAR analyses were performed on bufadienolides using CoMFA and CoMSIA to learn the structure-activity relationship and the mechanism of action of these compounds. The cross-validated q2value of CoMFA is 0.648 and q2value of CoMSIA is 0.635. The non-crossvalidated r2 value of CoMFA is 0.963 and r2 values of CoMSIA is 0.961. The 3D-QSAR models we obtained were illustrated through CoMFA and CoMSIA contour plots.
Results: That will be valuable in predicting cytotoxic activities against cancer cells, and could be used to design potent anticancer drugs.
Keywords: CoMFA, CoMSIA, QSAR, bufadienolides, cytotoxic activities.
Letters in Drug Design & Discovery
Title:3D-QSAR Studies of Novel Cytotoxic Bufadienolides via CoMFA and CoMSIA Approaches
Volume: 14 Issue: 3
Author(s): Hui Lin, Shengrong Li, Shiyao Li, Kangjia Liu, Yushui Han, Jialiang Guo, Longxin Lin, Yiqun Chang, Gaokeng Xiao, Weimin Chen and Pinghua Sun
Affiliation:
Keywords: CoMFA, CoMSIA, QSAR, bufadienolides, cytotoxic activities.
Abstract: Background: Biotransformed bufadienolides are new kind of cytotoxic products with novel structures.
Method: Herein, 3D-QSAR analyses were performed on bufadienolides using CoMFA and CoMSIA to learn the structure-activity relationship and the mechanism of action of these compounds. The cross-validated q2value of CoMFA is 0.648 and q2value of CoMSIA is 0.635. The non-crossvalidated r2 value of CoMFA is 0.963 and r2 values of CoMSIA is 0.961. The 3D-QSAR models we obtained were illustrated through CoMFA and CoMSIA contour plots.
Results: That will be valuable in predicting cytotoxic activities against cancer cells, and could be used to design potent anticancer drugs.
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Cite this article as:
Lin Hui, Li Shengrong, Li Shiyao, Liu Kangjia, Han Yushui, Guo Jialiang, Lin Longxin, Chang Yiqun, Xiao Gaokeng, Chen Weimin and Sun Pinghua, 3D-QSAR Studies of Novel Cytotoxic Bufadienolides via CoMFA and CoMSIA Approaches, Letters in Drug Design & Discovery 2017; 14 (3) . https://dx.doi.org/10.2174/1570180813666160906150621
DOI https://dx.doi.org/10.2174/1570180813666160906150621 |
Print ISSN 1570-1808 |
Publisher Name Bentham Science Publisher |
Online ISSN 1875-628X |
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