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Letters in Drug Design & Discovery


ISSN (Print): 1570-1808
ISSN (Online): 1875-628X

Research Article

3D-QSAR Studies of Novel Cytotoxic Bufadienolides via CoMFA and CoMSIA Approaches

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

Volume 14 , Issue 3 , 2017

Page: [306 - 313] Pages: 8

DOI: 10.2174/1570180813666160906150621

Price: $65


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.

Graphical Abstract

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