硝基苯对Escherichia coli和Bacillus subtilis生长抑制的构效分析

硝基苯对Escherichia coli和Bacillus subtilis生长抑制的构效分析

景体淞¹, 徐镜波²

1. 吉林大学环境与资源学院，长春　130026; 2. 东北师范大学环境科学系，长春 130024

收稿日期:2003-05-19 修回日期:1900-01-01 出版日期:2004-01-26 发布日期:2004-01-26
通讯作者: 景体淞

Quantitative structure-activity relationships for toxicity of nitrobenzenes to escherichia coli and bacillus subtilis

JING Ti-song¹, XU Jing-bo²

1. College of Environment and Resource, Jilin University, Changchun 130026, China; 2. Department of Environmental Science, Northeast Normal University, Changchun 130024, China

Received:2003-05-19 Revised:1900-01-01 Online:2004-01-26 Published:2004-01-26
Contact: JING Ti-song

摘要/Abstract

摘要： 以大肠杆菌和枯草芽孢杆菌为毒性测试生物，测定了硝基化合物对两种细菌种群的半数生长抑制浓度值（ＥＣ_５０值），并对其进行定量结构活性相关性(QSARs) 研究，分别获得多重线性回归方程, 大肠杆菌: -lg　ＥＣ_５０＝1.575+0.522lg　Ｐ+0.332I+0.341 ∑ σ^-，　 n＝27, r＝0.907, r^２=0.822, s=0.194， f=35.4; 枯草芽孢杆菌: -lg　ＥＣ_５０＝0.744lg　Ｐ+0.276 I+0.230 ^１Ｋ_a+0.179E_LUMO-0.928，　 n＝26, r＝0.964, r^２=0.928, s=0.113, f=68.1．应用所建的QSARs模式，预测结构相似的硝基芳烃化合物的ＥＣ_５０值，并探讨了毒性作用机制.

关键词: 大肠杆菌, 枯草芽孢杆菌, 硝基苯, ＥＣ_５０值, 定量结构活性相关性

Abstract: The ＥＣ５０(50% inhibitory growth concentration) values of nitrobenzenes were determined for population growth endpoint of escherichia coli and bacillus subtilis. Quantitative structure activity relationships (QSARs) were developed with negative logarithm of ＥＣ_５０(-lg ＥＣ _５０) in mole liter, as the dependent variable and six molecular descriptors lg　Ｐ, ¹X^Ⅴ , I, ^１Ｋa, ∑σ^－　and E_{LUMO as the independent variables. By means of multiple linear
regression analysis, two equations were obtained, Ｅscherichia coli:
-lg　ＥＣ^５０＝1.575+0.522lg　Ｐ+0.332I+0.341∑σ^－
, n＝27, r＝0.907, r^２=0.822, s=0.194, f=35.4.

Bacillus subtilis：　
-lg ＥＣ_５０＝0.744lg Ｐ+0.276I+0.230
^１Ｋ_a+0.179E_LUMO－0.928,
n＝26, r＝0.964, r^２=0.928, s=0.113, f=68.1．
The equations were used to estimate ＥＣ_５０ for seven analogues and some toxicity mechanism was also discussed.}

Key words: escherichia coli, bacillus subtilis, nitrobenzenes, ＥＣ_{５０}, QSARs

中图分类号:

景体淞, 徐镜波. 硝基苯对Escherichia coli和Bacillus subtilis生长抑制的构效分析[J]. J4, 2004, 42(01): 130-134.

JING Ti-song, XU Jing-bo. Quantitative structure-activity relationships for toxicity of nitrobenzenes to escherichia coli and bacillus subtilis[J]. J4, 2004, 42(01): 130-134.

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