Interaction and CoMFA Studies on A. thaliana Acetohydroxyacid Synthase by Sulfonylureas

Chem. J. Chinese Universities

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Interaction and CoMFA Studies on A. thaliana Acetohydroxyacid Synthase by Sulfonylureas

BAN Shu-Rong, NIU Cong-Wei, CHEN Wen-Bin, REN Xiao-Bai, YU Zhi-Hong, XI Zhen

State Key Laboratory of Elemento-Organic Chemistry, Department of Chemical Biology, Nankai University, Tianjin 300071, China

Received:2006-03-22 Revised:1900-01-01 Online:2007-03-10 Published:2007-03-10
Contact: XI Zhen

Abstract

Abstract: Acetohydroxyacid synthase(AHAS) is the target for sulfonylurea, imidazolinone, triazolopymiding sulfonaniline and pyrimidin-2-yl salicylate herbicides. The interactions between wild type A. thaliana Acetohydroxyacid synthase(AHAS) and 85 synthesized sulfonylureas in vitro were studied, obtained K_i^app values of all compounds by the method of Westerfeld and Singh. The structure-activity relationship and 3D-QSAR was investigated by using comparative molecular fields analysis(CoMFA). The cross-validated q² and the relation coefficient r² for the model established by the study are 0.811 and 0.934 respectively, with a F value of 246.506 and a standard deviation(s) of 0.419. The obtained satisfied QSAR model was is consistent with those based on in vivo data and showed a high ability to predict the biological activity(-lgK_i^app) for ten test set compounds. These results will be useful for design and synthesis of highly active compounds.

Key words: Acetohydroxyacid synthase, A. thaliana, Sulfonylureas, CoMFA

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BAN Shu-Rong, NIU Cong-Wei, CHEN Wen-Bin, REN Xiao-Bai, YU Zhi-Hong, XI Zhen. Interaction and CoMFA Studies on A. thaliana Acetohydroxyacid Synthase by Sulfonylureas[J]. Chem. J. Chinese Universities, doi: .

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Interaction and CoMFA Studies on A. thaliana Acetohydroxyacid Synthase by Sulfonylureas

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