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

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 Be

应用比较分子力场分析 (Co MFA)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 (3 D-QSAR) ,引入分子的摩尔折射率 (MR)和偶极矩 (DIPOLE)分别作为 Co MFA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 r2cv=0 .4 43 ,非交叉验证 (novalidation)结果为 r2 =0 .93 2 ,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 。

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 CoMFA studies. Then the results of PLS analysis are: r 2 cv (leave one out)=0.443, r 2(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.