Improved 3D-QSAR analyzes for the predictive toxicology of polybrominated diphenyl ethers with CoMFA/CoMSIA and DFT
文献类型：期刊论文
| 作者 | Gu, Chenggang1,2; Ju, Xuehai3; Jiang, Xin2; Yu, Kai1; Yang, Shaogui1; Sun, Cheng1 |
| 刊名 | ECOTOXICOLOGY AND ENVIRONMENTAL SAFETY
 |
| 出版日期 | 2010-09-01 |
| 卷号 | 73期号:6页码:1470-1479 |
| 关键词 | Polybrominated diphenyl ethers QSARs CoMFA CoMSIA DFT Predictive toxicology |
| ISSN号 | 0147-6513 |
| DOI | 10.1016/j.ecoenv.2009.11.003 |
| 通讯作者 | Sun, Cheng(envidean@nju.edu.cn) |
| 英文摘要 | With the popular methods of CoMFA and CoMSIA, three-dimensional quantitative structure-activity relationships (QSARs) were newly developed for the toxicity of polybrominated diphenyl ethers (PBDEs). The choice of optimized geometries by density functional theory (DFT) as molecular template and the RMSD-based molecular alignment strategy might mostly contribute to the QSAR improvement, which was highlighted specifically by the increased q(2) of 0.870 for CoMFA, 0.887 for CoMSIA, respectively. QSARs analyzes indicated that the steric effects from ortho- and meta-substitution and the correlated hydrophobicities have the greatest impact on the binding affinities of aryl hydrocarbon receptor (AhR) to PBDEs. Though the effects of electrostatics were comparatively inferior in the AhR binding, the aromatic interaction and possible charge transfer proved to be indispensable for toxicity mediation. Consistent with that proposed previously for other structurally similar compounds, such as dioxins and polychlorinated biphenyls, the predictive toxicology was helpful to understand the congener-specificity of toxicity of PBDEs. (C) 2009 Elsevier Inc. All rights reserved. |
| 收录类别 | SCI |
| WOS关键词 | BROMINATED FLAME RETARDANTS ; MOLECULAR-FIELD ANALYSIS ; DIOXIN-LIKE COMPOUNDS ; POLYCHLORINATED-BIPHENYLS PCBS ; DIBENZO-PARA-DIOXINS ; AH RECEPTOR ; DEVELOPMENTAL EXPOSURE ; BIOLOGICAL-ACTIVITY ; SIMILARITY INDEXES ; CROSS-VALIDATION |
| WOS研究方向 | Environmental Sciences & Ecology ; Toxicology |
| WOS类目 | Environmental Sciences ; Toxicology |
| 语种 | 英语 |
| WOS记录号 | WOS:000281822200052 |
| 出版者 | ACADEMIC PRESS INC ELSEVIER SCIENCE |
| URI标识 | http://www.irgrid.ac.cn/handle/1471x/2558857 |
| 专题 | 南京土壤研究所 |
| 通讯作者 | Sun, Cheng |
| 作者单位 | 1.Nanjing Univ, Sch Environm, State Key Lab Pollut Control & Resource Reuse, Nanjing 210093, Peoples R China 2.Chinese Acad Sci, Inst Soil Sci, State Key Lab Soil & Sustainable Agr, Nanjing 210008, Peoples R China 3.Nanjing Univ Sci & Technol, Dept Chem, Nanjing 210094, Peoples R China |
| 推荐引用方式 GB/T 7714 | Gu, Chenggang,Ju, Xuehai,Jiang, Xin,et al. Improved 3D-QSAR analyzes for the predictive toxicology of polybrominated diphenyl ethers with CoMFA/CoMSIA and DFT[J]. ECOTOXICOLOGY AND ENVIRONMENTAL SAFETY,2010,73(6):1470-1479. |
| APA | Gu, Chenggang,Ju, Xuehai,Jiang, Xin,Yu, Kai,Yang, Shaogui,&Sun, Cheng.(2010).Improved 3D-QSAR analyzes for the predictive toxicology of polybrominated diphenyl ethers with CoMFA/CoMSIA and DFT.ECOTOXICOLOGY AND ENVIRONMENTAL SAFETY,73(6),1470-1479. |
| MLA | Gu, Chenggang,et al."Improved 3D-QSAR analyzes for the predictive toxicology of polybrominated diphenyl ethers with CoMFA/CoMSIA and DFT".ECOTOXICOLOGY AND ENVIRONMENTAL SAFETY 73.6(2010):1470-1479. |
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来源：南京土壤研究所
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