高等学校化学学报

高等学校化学学报 ›› 2001, Vol. 22 ›› Issue (4): 587.

• 研究论文 • 上一篇    下一篇

应用分子图形学、分子力学、量子化学及静电势研究农药分子结构与性能关系(ΧⅢ)──用比较分子力场方法研究4-肟醚基喹唑啉类化合物的结构与抗烟草花叶病毒活性的三维构效关系

方亚寅1, 王霞1, 李慧英2, 马翼2, 袁满雪1, 黄润秋2, 赖城明1   

  1. 1. 南开大学化学学院;
    2. 南开大学元素有机化学国家重点实验室, 天津 300071
  • 收稿日期:2000-01-21 出版日期:2001-04-24 发布日期:2001-04-24
  • 通讯作者: 赖城明(1934年出生),男,教授,博士生导师,主要从事分子模拟及结构化学研究.
  • 基金资助:

    国家自然科学重点基金(批准号:29832050)资助

Using Molecular Graphics, Molecular Mechanics, Quantum Chemistry and Electrostatic Potential Methods to Study Structure-Property Relationship on Pesticides(ⅩⅢ)── Studies on Three-dimensional Quantitative Structure-activity Relationship Betweenthe Structuresof O-(4-Quinazolinyl)oxime Ethers and Their Antiviral Activity

FANG Ya-Yin1, WANG Xia1, LI Hui-Ying2, MA Yi2, YUAN Man-Xue1, HUANG Run-Qiu2, LAI Cheng-Ming1   

  1. 1. Institute of Chemistry;
    2. State Key Laboratory of Elemento organic Chemistry, Nankai University, Tianjin 300071, China
  • Received:2000-01-21 Online:2001-04-24 Published:2001-04-24

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摘要： 应用比较分子力场分析(CoMFA)方法研究4-肟醚基喹唑啉类化合物抗烟草花叶病毒活性的三维构效关系(3D-QSAR),引入分子的摩尔折射率(MR)和偶极矩(DIPOLE)分别作为CoMFA的第三和第四个场.在此基础上进行偏最小二乘(PLS)分析:交叉验证(leave-one-out)结果为rcv2=0.443,非交叉验证(novalidation)结果为r2=0.932,说明所建立的模型有较好的可靠性,并且在三维等值线图的基础上得到了一个此类化合物的模拟作用模型,据此可生长出一系列先导分子

关键词: 三维定量构效关系, 比较分子力场分析, 4-肟醚基喹唑啉类化合物

Abstract: In this paper, Comparative Molecular Field Analysis(CoMFA) method is applied to study the three-dimensional quantitative structure activity relationship(3D-QSAR) on a set of O-(4-quinazolinyl)oxime ethers. The molar refractivity(MR) and the dipole moment(DIPOLE) of the molecules here can be used as the third and the fourth field respectively in CoMFAstudies. Then the results of PLSanalysis are: rcv2 (leave one out)=0.443, r2(no validation)=0.932, which show that the model established is reasonable, and most of the predications are in good agreement with the experiment. Based on the contour maps, a hypothetical interaction model can be obtained, thus a novo design can be started from it.

Key words: 3D-QSAR, CoMFA, O-(4-Quinazolinyl)oxime ethers

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