Toxicity (-1gEC50) Measurement of the Fluorobenzene Derivants against Vibrio Qinghaiensis (Q67) and Their 2D, 3D-QSAR Study

被引：0
|
作者：
Zhao Hui-Ming [1 ]
Zhang Cai-Yun [1 ]
Ge Zhi-Gang [1 ]
Wang Zun-Yao [1 ]
机构：
[1] Jiaxing Univ, Coll Chem & Chem Engn, Jiaxing 314001, Zhejiang, Peoples R China
来源：
CHINESE JOURNAL OF STRUCTURAL CHEMISTRY | 2010年 / 29卷 / 10期
基金：
中国国家自然科学基金;
关键词：
vibrio qinghaiensis (Q67); toxicities (-1gEC(50)); quantitative structure-activity relationship (QSAR); density functional theory (DFT); fluorobenzene derivants; ALKYL(1-PHENYLSULFONYL) CYCLOALKANE-CARBOXYLATES; MOLECULAR-FIELD ANALYSIS; QUANTITATIVE CORRELATION; STRUCTURAL PARAMETERS; QSAR; BINDING; COMFA; MODEL;
D O I：
暂无
中图分类号：
O61 [无机化学];
学科分类号：
070301 ; 081704 ;
摘要：
Toxicities (-1gEC(50)) of 16 fluorobenzene derivants against vibrio qinghaiensis (Q67) were measured systematically, and their quantum chemistry parameters were calculated at the B3LYP/6-311G** level. Based on the experimental toxicity data and quantum chemistry parameters, 2D-QSAR model was proposed, which was validated by variance inflation factors (VIF), t-value and cross-validation method. At the mean time, comparative molecular force field (CoMFA) based on molecular simulation was used to investigate the toxicity of fluorobenzene derivants. Furthermore, the intoxicating mechanism of fluorobenzene derivants was discussed. To our interest, 2D-QSAR and CoMFA models exhibit good prediction ability, with which the toxicity of similar compounds can be predicted. Finally, toxicities (-1gEC(50)) of 12 fluorobenzene derivants against vibrio qinghaiensis (Q67) were predicted with these models.
引用
收藏
页码：1467 / 1476
页数：10
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