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

摘要：

Comparative molecular field analysis (CoMFA) and comparative molecular similarity indices analysis (CoMSIA) were performed on natural insecticidal picrodendrin and related terpenoid GABAA antagonists to housefly and rat GABA receptors. The two CoMFA models yield the cross-validated correlation coefficient q2 values of 0.453 and 0.498, and the conventional correlation coefficient r2 values of 0.998 and 0.902, respectively. The best CoMSIA models yield the q2 values of 0.547 and 0.683, and the r2 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.

关键词： 3D-QSAR CoMFA CoMSIA picrodendrin antagonist

作者: JU Xiulian HAO Yanli LIU Genyan

作者单位: Key Laboratory for Green Chemical Process of Ministry of Education,Hubei Key Laboratory of Novel Reactor and Green Chemical Technology,Wuhan Institute of Technology,Wuhan 430073,Hubei,China

会议类型: 国际会议

会议名称: 2009 International Symposium on Environmental Science and Technology(2009环境科学与技术国际会议)

会议地点: 上海

会议语种:英文

页码: 240-246

在线出版日期: 2009-06-02（万方平台首次上网日期，不代表论文的发表时间）