拟南芥乙酰羟基酸合成酶与磺酰脲的相互作用以及CoMFA研究  

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

作　　者：班树荣[1] 牛聪伟[1] 陈文彬[1] 任晓白[1] 余志红[1] 席真[1] 

机构地区：[1]南开大学元素有机化学国家重点实验室化学生物学系,天津300071

出　　处：《高等学校化学学报》2007年第3期543-547,共5页Chemical Journal of Chinese Universities

基　　金：国家'九七三'计划项目(批准号:2003CB114403);国家自然科学基金重点项目(批准号:20432010)资助

摘　　要：在分子水平上较为详尽地研究了85个磺酰脲类化合物与植物源野生型拟南芥AHAS酶的离体相互作用,测定了这些化合物对AHAS酶的抑制常数Kiapp.采用比较分子力场方法(CoMFA)对这些化合物与AHAS酶的相互作用进行了三维构效关系研究,用此模型预测了检验组10个化合物的pKiapp值,模型的预测结果与测试结果一致.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 Ki^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 q^2 and the relation coefficient r^2 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（-lgKi^app） for ten test set compounds. These results will be useful for design and synthesis of highly active compounds.

关 键 词：乙酰羟基酸合成酶 拟南芥 磺酰脲 比较分子力场分析(CoMFA) 

分 类 号：O641.3[理学—物理化学] Q946.5[理学—化学]