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Chem. J. Chinese Universities ›› 2009, Vol. 30 ›› Issue (7): 1361.

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

WANG Mei-Yi1,2, MA Yi2, LI Zheng-Ming2*, WANG Su-Hua2   

  1. 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.

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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

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