3D-QSAR Study on N-(4-Substituted pyrimidin-2-yl) Benzyl Sulfonylurea and Phenoxy Sulfonylurea

Abstract

Abstract: Comparative molecular field analysis(CoMFA) method was applied to the study of the three-dimensional quantitative structure activity relationship(3D-QSAR) on two series of N-(4-substituted pyrimidin-2-yl)-2-methyl carboxylate-benzyl sulfonylureas and N-(4-substituted pyrimidin-2-yl)-2-substituted phenoxy sulfonylureas. A reasonable model with predictive ability was obtained from the investigation. According to the resulting contour map of electrostatic field, compounds with enhanced activity could be designed by introduction of more negative charged group into the red region, and positive charged substituent in the blue region will lead to more herbicidal activity. For the steric field, the introduction of smaller groups into the yellow region gives a compound with a higher activity and larger groups in the green region will improve the activity. The models were used to explain why the sulfonylureas with a modified bridge still remain a high herbicidal activity and will help us in our further study.

Key words: CoMFA, 3D-QSAR, Sulfonylurea compound, Herbicidal activity

CLC Number:

O621

TrendMD:

MA Yi, JIANG Lin, LI Zheng-Ming, LAI Cheng-Ming . 3D-QSAR Study on N-(4-Substituted pyrimidin-2-yl) Benzyl Sulfonylurea and Phenoxy Sulfonylurea[J]. Chem. J. Chinese Universities, 2004, 25(11): 2031.

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3D-QSAR Study on N-(4-Substituted pyrimidin-2-yl) Benzyl Sulfonylurea and Phenoxy Sulfonylurea

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