高等学校化学学报 ›› 1995, Vol. 16 ›› Issue (9): 1364.

• 论文 • 上一篇    下一篇

硝基芳烃对鲤鱼肝脏过氧化氢酶的抑制及构效关系研究

徐镜波, 郎佩珍, 陆光华, 张辉   

  1. 东北师范大学环境科学系, 长春, 130024
  • 收稿日期:1994-09-29 修回日期:1995-04-14 出版日期:1995-09-24 发布日期:1995-09-24
  • 通讯作者: 徐镜波,女,43岁,副教授.
  • 作者简介:徐镜波,女,43岁,副教授.
  • 基金资助:

    国家自然科学基金

The Inhibition of Nitroaromatics to the Enzymic Activity of Catalase of Carp Liver and QSAR Study

XU jing-Bo, LANG Pei-Zhen, LU Guang-Hua, ZHANG Hui   

  1. Environmental Science Department Northeast Normal University, Changchun, 130024
  • Received:1994-09-29 Revised:1995-04-14 Online:1995-09-24 Published:1995-09-24

摘要: 在离体实验条件下,测定了14种硝基芳烃化合物对鲤鱼肝脏过氧化氢酶的半抑制浓度EC50值。根据-lgEC50值,以一阶价分子连接性指数1Xv、取代基常数总和Σσ-、指示变量I、分子分支指数1Ka、分子最低空轨道能ELUMO及辛醇-水分配系数lgP为参数,进行定量结构活性相关性研究。结果表明,硝基芳烃的毒性和1Ka、Σσ-两多数密切相关。在上述基础上,成功地建立了14种硝基芳烃的构效关系,其相关系数r分别为0.867和0.939.

关键词: 硝基芳烃化合物, 鲤鱼, 过氧化氢酶, EC50, 构效关系

Abstract: EC50 values of 14 nitroaromatic compounds to the enzymic activity of catalase of carp liver were measured in vitro.The quantitative structure-activity relationship (QSAR) studies were carried out with the-logEC50 values of 14 nitroaromatic compounds to the enzymic activity of catalase using the indicator variable I,the sum of substituent constant Σσ-, the first-order valence molecular connectivity index 1Xv, the molecular shape index 1Ka, the energy of lowest unoccupied orbital ELUMO and the octanol/water partition coefficients logPas variables.The results showed that the 1Kaand Σσ-were closely correlated with toxicity of nitroaromatic compounds. Successful QSARs were developed with correlation coefficients of r 0. 867 and 0. 939, for 14 nitroaromatic compounds based on EC50 values of catalase activities of carp liver.

Key words: Nitroaromatic compounds, Carp, Catalase, EC50, QSAR

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