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化学学报
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化学学报 ›› 2002, Vol. 60 ›› Issue (11): 2043-2048. 上一篇    下一篇

研究论文

一类吡唑衍生物的3D-QSAR研究

王建国;陈寒松;赵卫光;马翼;李正名;韩玉芬   

  1. 南开大学元素有机化学研究所.天津(300071)
  • 发布日期:2002-11-15

3D-QSAR Study of a Set of Pyrazole Derivatives

Wang Jianguo;Chen Hansong;Zhao Weiguang;Ma Yi;Li Zhengming;Man Yufen   

  1. Institute of Elemento-Organic Chemistry, State Key Laboratory of Elemento-Organic Chemistry, Nankai University.Tianjin(300071)
  • Published:2002-11-15

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327

被引次数

4 | 2

通过比较分子力场分析方法（CoMFA）和比较分子相似性指数分析方法 (CoMSIA)，系统研究了30个2-烷基（烷硫基）-5-吡唑基-1，3，4-噁二唑（噻二? 颉⑷颍├嗷衔镆种扑疚瓶莶【锘钚缘娜酆隙抗剐Ч叵怠６杂? CoMFA，研究了不同移动步长对考虑静电场和立体场作用时构效关系的影响；对于 CoMSIA,研究了移动步长、场的组合、衰减因子α等参数变化对构效关系的影响， 发现当考虑立体场、疏水场、氢键受体场的贡献时能得到较好的结果。分别得到了 两种方法最为理想的3D-QSAR模型，所得三维等值线图为发现更高活性化合物提供 了有力的指导作用。

关键词: 吡唑 P, 杀虫剂, 定量构效关系, 水稻害虫

A systematic study of three dimensional quantitative structure activity relationship (3D-QSAR) on 30 compounds of 2-alkyl (alkythio)- 5-pyrazoyl-1,3,4=oxadiazoles (thiodiazoles and triazoles) was performed with respect to their fungicidal activities against rice sheath blight through comparative molecular field analysis (CoMFA) and comparative molecular similarity indices analysis (CoMSIA). For CoMFA, the influence of different grid spaces on structure activity relationship was investigated. For CoMSIA, the influence of variations of grid space, combinations of all kinds of field types and attenuation factor α was studied. It was found that the most satisfactory 3D-QSAR models could be constructed by taking into account of the components of steric, hydrophobic and HB acceptor. The resulting 3D contour maps provided useful guidance for more potent compounds discovery.

Key words: PYRAZOLE P, NSECTICIDES, QUANTITATIVE STRUCTURE ACTIVITY RELATIONSHIP, RICE-CROP PEST-INSECTS

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