新型苯环5-(取代)苯甲酰胺基苯磺酰脲类化合物的比较定量构效关系研究

高等学校化学学报 ›› 2009, Vol. 30 ›› Issue (7): 1361.

新型苯环5-(取代)苯甲酰胺基苯磺酰脲类化合物的比较定量构效关系研究

王美怡^1,2, 马翼², 李正名², 王素华²

1. 北方民族大学化学与化学工程学院, 国家民委化工技术重点实验室, 银川 750021;
2. 南开大学元素有机化学研究所, 元素有机化学国家重点实验室, 天津 300071

收稿日期:2008-09-28 出版日期:2009-07-10 发布日期:2009-07-10
通讯作者: 李正名, 男, 教授, 博士生导师, 中国工程院院士, 主要从事农药化学和有机化学领域的研究. E-mail: nkzml@vip.163.com
基金资助:
国家重点基础研究发展计划(批准号: 2003CB114406)和天津市应用基础研究计划(批准号: 07JCYBJC00200)资助.

3D-QSAR Study of Novel 5-Substituted Benzenesulfonylurea Compounds

WANG Mei-Yi^1,2, MA Yi², LI Zheng-Ming^2*, WANG Su-Hua²

1. College of Chemistry and Chemical Engineering, Key Laboratory for Chemical Engineering and Technology, The North University for Ethnics, Yinchuan 750021, China;
2. Research Institute of Elemento-organic Chemistry, State Key Labortary of Elemento-organic Chemistry, Nankai University, Tianjin 300071, China

Received:2008-09-28 Online:2009-07-10 Published:2009-07-10
Contact: LI Zheng-Ming. E-mail: nkzml@vip.163.com
Supported by:
国家重点基础研究发展计划(批准号: 2003CB114406)和天津市应用基础研究计划(批准号: 07JCYBJC00200)资助.

摘要/Abstract

摘要：

采用比较分子力场分析(CoMFA)方法, 对26个新型苯环5-(取代)苯甲酰胺基苯磺酰脲类化合物的除草活性进行了三维定量构效关系(3D-QSAR)研究, 建立了三维定量构效关系CoMFA模型(R²=0.948, F=91.364, SE=0.141). 结果表明, 此类磺酰脲类化合物的除草活性与苯环5位取代基的立体结构和电场性质密切相关. 根据CoMFA模型的立体场和静电场三维等值线图不仅直观地解释了结构与活性的关系, 而且为进一步设计高活性的目标化合物提供理论依据.

关键词: 比较分子力场分析(CoMFA); 三维定量构效关系(3D-QSAR); 苯环5-(取代)苯甲酰胺基苯磺酰脲类化合物

Abstract:

Comparative molecular field analysis(CoMFA ) method was applied to the study of the three-dimensional quantitative structure activity relationship(3D-QSAR) on 26 novel 5-substituted benzenesulfonylurea compounds. A reasonable model with predictive ability was obtained from the investigation(R²=0.948, F=91.364, SE=0.141). The results show that herbicidal activity is closely related to the steric and electronic properties of the 5-position of the benzene ring. The contour maps based on the analysis of steric and electrostatic CoMFA coefficients can not only explain the relationship between the structures and biological activity, but also lead to insight into the further design of highly active title compounds.

Key words: Comparative molecular field analysis(CoMFA ); Three-dimensional quantitative structure activity relationship(3D-QSAR); 5-Substituted benzenesulfonylurea compounds

TrendMD:

王美怡, 马翼, 李正名, 王素华. 新型苯环5-(取代)苯甲酰胺基苯磺酰脲类化合物的比较定量构效关系研究. 高等学校化学学报, 2009, 30(7): 1361.

WANG Mei-Yi, MA Yi, LI Zheng-Ming*, WANG Su-Hua. 3D-QSAR Study of Novel 5-Substituted Benzenesulfonylurea Compounds. Chem. J. Chinese Universities, 2009, 30(7): 1361.

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