高等学校化学学报2011，Vol.32Issue(5)：1088-1093,6.
楝酰胺(Rocaglamide)类化合物的三维定量构效关系
3D-QSAR Study of Rocaglamide Analogues
摘要
Abstract
Rocaglamide analogue with a cyclopentatetrahydrodenzofuran skeleton was shown for the pronounced insecticidal activities. Research on the three dimensional quantitative structure activity relationship (3D-QSAR) of 26 rocaglamide analogues in the training set, was carried with comparative molecular field analysis(CoMFA) and comparative molecular similarity indices analysis (CoMSIA), to build a model for giving references to synthesize analogues with better activities. The cross validated coefficient(q2) was 0. 593 and 0. 656, respectively, in the resulting CoMFA and CoMSIA models, which were used to predict the activities of the training set and 5 analogues in the testing set, showing a favorable predictive ability. Dimensional contour maps of CoMFA and CoMSIA could not only show the visualized interpretation between the important groups in the analogues and activities, but also provide a guidance to improve the structures for prominent biological activities. R1 should be retained with H-donor in the end of the twig; functional R2 and R5 groups with small steric are well for activities. The results show that H-bonding is the most important for insecticidal activities.关键词
楝酰胺类化合物/三维定量构效关系/比较分子力场分析/比较分子相似因子分析Key words
Rocaglamide analogue/ Three dimensional quantitative structure activity relationship (3DQSAR)/ Comparative molecular field analysis(CoMFA)/ Comparative molecular similarity indices analysis分类
化学化工引用本文复制引用
周一卉,段红霞,付滨,马永强,杜凤沛,王明安,覃兆海..楝酰胺(Rocaglamide)类化合物的三维定量构效关系[J].高等学校化学学报,2011,32(5):1088-1093,6.基金项目
国家自然科学基金(批准号:20772151)资助. （批准号:20772151）
