| 班树荣.化学通报,2014,77(6):550-555. |
| 磺酰脲类乙酰羟基酸合成酶抑制剂Topomer CoMFA研究 |
| Topomer-CoMFA of Sulfonylureas Acetohydroxyacidsynthase Inhibitors |
| 投稿时间：2014-01-11 修订日期：2014-01-25 |
| DOI： |
| 中文关键词: 磺酰脲，乙酰羟基酸合成酶，易位体-比较分子力场法，三维定量构效关系 |
| 英文关键词:Sulfonylureas, Acetohydroxyacidsynthase, Topomer CoMFA, 3D-QSAR |
| 基金项目: |
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| 中文摘要: |
| 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。 |
| 英文摘要: |
| 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. |
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