磺酰脲类乙酰羟基酸合成酶抑制剂Topomer CoMFA研究

磺酰脲类除草剂是一类高选择性、广谱、低毒的化合物，在世界范围内得到了广泛的应用。本文采用易位体-比较分子力场法（Topomer CoMFA）对75个磺酰脲类化合物与植物源野生型拟南芥AHAS酶的离体相互作用进行了三维定量构效关系研究，快速准确地构建了Topomer CoMFA模型，该模型具有较强的预测能力（交叉验证相关系数q2为0.890，非交叉验证相关系数r2为0.967）。此模型对测试集的10个化合物的pKi值进行预测，其预测值与实际值一致。

Topomer-CoMFA of Sulfonylureas Acetohydroxyacidsynthase Inhibitors

As one kind of acetohydroxyacidsynthase inhibitors, the sulfonylureas herbicide has been widely used throughout the world. For the purpose of designing more potent acetohydroxyacidsynthase inhibitors, three-dimensional quantitative structure-activity relationship (3D-QSAR) studies were carried out on 85 sulfonylureas derivatives using topomer comparative molecular field analysis (Topomer CoMFA). The predictive capability was validated to be good by correlation coefficient of cross-validation q2 with 0.890, and non cross-validation value r2 with 0.967 for Topomer CoMFA models.