Structure-Activity Relationships of Natural Insecticidal Picrodendrin and Related Terpenoid GABA Antagonists

被引：0
|
作者：
Ju Xiulian [1 ]
Hao Yanli [1 ]
Liu Genyan [1 ]
机构：
[1] Wuhan Inst Technol, Key Lab Green Chem Proc, Minist Educ, Hubei Key Lab Novel Reactor & Green Chem Technol, Wuhan 430073, Hubei, Peoples R China
来源：
PROGRESS IN ENVIRONMENTAL SCIENCE AND TECHNOLOGY, VOL II, PTS A AND B | 2009年
关键词：
3D-QSAR; CoMFA; CoMSIA; picrodendrin; antagonist; GATED CHLORIDE CHANNEL; ANALYSIS COMSIA; BINDING-SITE; SIMILARITY; BACCATUM; EXPRESSION; RECEPTORS; BRAIN; HEAD;
D O I：
暂无
中图分类号：
X [环境科学、安全科学];
学科分类号：
08 ; 0830 ;
摘要：
Comparative molecular field analysis (CoMFA) and comparative molecular similarity indices analysis (CoMSIA) were. performed on natural insecticidal picrodendrin and related terpenoid GABA(A) antagonists to housefly and rat GABA receptors. The two CoMFA models yield the cross-validated correlation coefficient q(2) values of 0.453 and 0.498, and the conventional correlation coefficient r(2) values of 0.998 and 0.902, respectively. The best CoMSIA models yield the q(2) values of 0.547 and 0.683, and the r(2) values of 0.954 and 0.993, respectively. In contrast to CoMFA, CoMSIA produced better results for the correlation and predictability. Based on the spatial arrangement of the various field contributions, novel and selective molecule with simpler structure may be designed.
引用
收藏
页码：240 / 246
页数：7
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