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学科主题: 氟化学 ; 生命有机化学
题名: 2-嘧啶氧基-N-芳基苄胺类化合物的ALS抑制活性的QSAR研究
其他题名: QSAR study for inhibiting activity of 2-(4,6-dimethoxy-pyrimidin-2-yloxy)-N-het/aryl-benzylamine derivatives against acetolactate synthase 2-(4,6-dimethoxy-pyrimidin-2-yloxy)-N-het/aryl-benzylamine; derivatives; three-dimension quantitative structure-activity relationship (3D-QSAR); inhibiting activity
作者: 冯骁 ; 姚建华 ; 吕龙 ; 唐庆红 ; 范波涛
通讯作者: 姚建华 ; 吕龙
刊名: 化学学报
发表日期: 2006-01-01
卷: 64, 期:11, 页:1097-1105
收录类别: SCI
部门归属: 中国科学院上海有机化学研究所有机氟化学重点实验室; 中国科学院上海有机化学研究所计算机化学和化学信息学研究室; 法国巴黎第七大学化学系ITODYS
英文摘要: According to the result of biological experiments, 2-(4,6-dimethoxy-pyrimidin-2-yloxy)-N-het/ aryl-benzylamine derivatives were found to have the inhibiting activity of acetolactate synthase (ALS), and the relationship between these compounds and their activity was studied by 3D-QSAR: CoMFA and CoMSIA. For CoMFA model, crossvalidated correlation coefficient r(ev)(2) is 0.801, the proportion of the original variance r(2) is 0.947, standard error is 0.136 and the ratio of r(2) to 1.0-r(2) is 133.371. For CoMSIA model, they are 0.744, 0.883, 0.202 and 56.472 respectively. The results indicate that there is a correlation between 2-(4,6-dimethoxy-pyrimidin-2-yloxy)-N-het/aryl-benzylamine derivatives and inhibiting activity of ALS. The CoMFA and CoMSIA models will be useful for molecular design for this kind of compounds.
语种: 中文
内容类型: 期刊论文
URI标识: http://ir.sioc.ac.cn/handle/331003/19181
Appears in Collections:中科院有机氟化学重点实验室_期刊论文

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Recommended Citation:
冯骁,姚建华,吕龙,等. 2-嘧啶氧基-N-芳基苄胺类化合物的ALS抑制活性的QSAR研究[J]. 化学学报,2006,64(11):1097-1105.
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