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

Chem. J. Chinese Universities ›› 2001, Vol. 22 ›› Issue (4): 587.

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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. 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

Abstract

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: r_cv² (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

CLC Number:

O621

TrendMD:

FANG Ya-Yin, WANG Xia, LI Hui-Ying, MA Yi, YUAN Man-Xue, HUANG Run-Qiu, LAI Cheng-Ming . 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[J]. Chem. J. Chinese Universities, 2001, 22(4): 587.

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