| Toxicity （-lgEC50） Measurement of the Fluorobenzene Derivants against Vibrio Qinghaiensis （Q67） and Their 2D,3D-QSAR Study |
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| 引用本文： | ZHAO,Hui-Ming ZHANG,Cai-Yun GE,Zhi-Gang WANG,Zun-Yao. Toxicity （-lgEC50） Measurement of the Fluorobenzene Derivants against Vibrio Qinghaiensis （Q67） and Their 2D,3D-QSAR Study[J]. 结构化学, 2010, 29(10): 1467-1476 |
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| 作者姓名： | ZHAO Hui-Ming ZHANG Cai-Yun GE Zhi-Gang WANG Zun-Yao |
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| 作者单位： | College of Chemistry and Chemical Engineering,Jiaxing University, Jiaxing, Zhejiang 314001, China |
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| 基金项目： | Supported by the National Natural Science Foundation of China （No. 20977046, 20737001） |
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| 摘 要： | Toxicities (-lgEC50) 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 (-lgEC50) of 12 fluorobenzene derivants against vibrio qinghaiensis (Q67) were predicted with these models.
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| 关 键 词： | 三维定量构效关系 苯衍生物 青海弧菌 测量系统 毒性 二维 比较分子力场法 量子化学参数 |
Toxicity (-lgEC50) Measurement of the Fluorobenzene Derivants against Vibrio Qinghaiensis (Q67) and Their 2D, 3D-QSAR Study |
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| ZHAO Hui-Ming,ZHANG Cai-Yun,GE Zhi-Gang,WANG Zun-Yao. Toxicity (-lgEC50) Measurement of the Fluorobenzene Derivants against Vibrio Qinghaiensis (Q67) and Their 2D, 3D-QSAR Study[J]. Chinese Journal of Structural Chemistry, 2010, 29(10): 1467-1476 |
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| Authors: | ZHAO Hui-Ming ZHANG Cai-Yun GE Zhi-Gang WANG Zun-Yao |
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| Abstract: | Toxicities (-lgEC50) 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 (-lgEC50) of 12 fluorobenzene derivants against vibrio qinghaiensis (Q67) were predicted with these models. |
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| Keywords: | vibrio qinghaiensis (Q67) toxicities (-lgEC50) quantitative structure-activity relationship (QSAR) density functional theory (DFT) fluorobenzene derivants |
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