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

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.

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