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

被引：2

作者：

Lin, Hui ^{[1
]}

Li, Shengrong ^{[1
]}

Li, Shiyao ^{[1
]}

Liu, Kangjia ^{[1
]}

Han, Yushui ^{[1
]}

Guo, Jialiang ^{[1
]}

Lin, Longxin ^{[2
]}

Chang, Yiqun ^{[1
]}

Xiao, Gaokeng ^{[1
]}

Chen, Weimin ^{[1
]}

Sun, Pinghua ^{[1
]}

机构：

[1] Jinan Univ, Coll Pharm, Guangdong Prov Key Lab Pharmacodynam Constituent, Guangzhou 510632, Guangdong, Peoples R China

[2] Jinan Univ, Coll Informat Sci & Technol, Guangzhou 510632, Guangdong, Peoples R China

来源：

LETTERS IN DRUG DESIGN & DISCOVERY | 2017年 / 14卷 / 03期

关键词：

CoMFA; CoMSIA; QSAR; bufadienolides; cytotoxic activities; TOAD POISON BUFADIENOLIDES; BUFO-BUFO-GARGARIZANS; CHAN-SU; QSAR MODELS; INHIBITORS; DOCKING; DERIVATIVES; BIOTRANSFORMATION; IDENTIFICATION; VALIDATION;

D O I：

10.2174/1570180813666160906150621

中图分类号：

R914 [药物化学];

学科分类号：

100701 ;

摘要：

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 q(2)value of CoMFA is 0.648 and q(2) value of CoMSIA is 0.635. The non-crossvalidated r(2) value of CoMFA is 0.963 and r(2) 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.

引用

页码：306 / 313

页数：8

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