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Acta Chimica Sinica ›› 2006, Vol. 64 ›› Issue (11): 1097-1105.     Next Articles

Original Articles

2-嘧啶氧基-N-芳基苄胺类化合物的ALS抑制活性的QSAR研究

冯骁1，姚建华*,2，吕龙*,1，唐庆红1，范波涛3   

  1. (1中国科学院上海有机化学研究所有机氟化学重点实验室 上海 200032)
    (2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 上海 200032)
    (3法国巴黎第七大学化学系ITODYS 巴黎 75005 法国)
  • 投稿日期:2005-07-07 修回日期:2006-02-07 发布日期:2006-06-15
  • 通讯作者: 姚建华

QSAR Study for Inhibiting Activity of 2-(4,6-Dimethoxy-pyrimidin-2-yloxy)-N-het/aryl-benzylamine Derivatives Against Acetolactate Synthase

FENG Xiao1, YAO Jian-Hua*,2, LÜ Long*,1, TANG Qing-Hong1, FAN Bo-Tao3   

  1. (1 Key Laboratory of Organofluorine Chemistry, Shanghai Institute of Organic Chemistry, Chinese Academy of Sciences, Shanghai 200032)
    (2 Department of Computer Chemistry & Chemoinformatics, Shanghai Institute of Organic Chemistry, Chinese Academy of Sciences, Shanghai 200032)
    (3 ITODYS, Department of Chemistry, University of Paris 7, Paris 75005, France)
  • Received:2005-07-07 Revised:2006-02-07 Published:2006-06-15
  • Contact: YAO Jian-Hua

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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 rcv2 is 0.801, the proportion of the original variance r2 is 0.947, standard error is 0.136 and the ratio of r2 to 1.0-r2 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.

Key words: acetolactate synthase (ALS), 2-(4,6-dimethoxy-pyrimidin-2-yloxy)-N-het/aryl-benzylamine derivatives, three-dimension quantitative structure-activity relationship (3D-QSAR), inhibiting activity