高等学校化学学报 ›› 2011, Vol. 32 ›› Issue (5): 1088.

• 研究论文 • 上一篇    下一篇

楝酰胺(Rocaglamide)类化合物的三维定量构效关系

周一卉, 段红霞, 付滨, 马永强, 杜凤沛, 王明安, 覃兆海   

  1. 中国农业大学理学院, 北京 100193
  • 收稿日期:2010-06-23 修回日期:2010-11-10 出版日期:2011-05-10 发布日期:2011-04-11
  • 通讯作者: 段红霞;覃兆海 E-mail:hxduan@cau.edu.cn;qinzhaohai@263.net
  • 基金资助:

    国家自然科学基金(批准号: 20772151)资助.

3D\|QSAR Study of Rocaglamide Analogues

ZHOU Yi-Hui, DUAN Hong-Xia*,  FU Bin, MA Yong-Qiang, DU Feng-Pei, WANG Ming-An, QIN Zhao-Hai*   

  1. College of Science, China Agricultural University, Beijing 100193, China
  • Received:2010-06-23 Revised:2010-11-10 Online:2011-05-10 Published:2011-04-11
  • Contact: DUAN Hong-Xia;QIN Zhao-Hai E-mail:hxduan@cau.edu.cn;qinzhaohai@263.net
  • Supported by:

    国家自然科学基金(批准号: 20772151)资助.

摘要: 采用比较分子力场分析(CoMFA)和比较分子相似因子分析(CoMSIA)方法,对训练集中的26个楝酰胺类化合物进行了3D-QSAR的研究。最终建立的CoMFA模型与CoMSIA模型q2分别为0.593和0.656,并对测试集中的5个化合物生物活性进行了预测,具有较好的预测能力;CoMFA和CoMSIA的三维等值线图直观的解释了化合物结构中关键位置的取代基R1、R2、R5与活性的关系:R1位置的羰基应予以保留,R1末端应为氢键供体,R2,R5不应引入体积过大的官能团。对各种力场的贡献分析发现,氢键场对活性影响最为突出。这一结果为研发活性更高的楝酰胺类杀虫剂提供了理论依据。

关键词: 楝酰胺类化合物, 定量构效关系, 比较分子力场分析(CoMFA), 比较分子相似因子分析(CoMSIA)

Abstract: The 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). The cross validated coefficient(q2) is 0.593 and 0.656 respectively in the resulting CoMFA and CoMSIA models, which was used to predict the activities of the traning set and 5 analogues in the testing set, showing a favorable predictive ability. Dimensional contour maps of CoMFA and CoMSIA can not only show the visualized interpretation between the important R1, R2 and R5 groups in the structures with activities, but also provide a guidance to changed the structures for prominent biological activities.

Key words: Rocaglamide analogues, 3D-QSAR, Comparative molecular field analysis (CoMFA), Comparative molecular similarity indices analysis (CoMSIA)

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