Institutional Repository of Key Laboratory of Coastal Zone Environmental Processes, Yantai Institute of Coastal Zone Research, Chinese Academy of Sciences (KLCEP)
| Docking and QSAR study on the binding interactions between polycyclic aromatic hydrocarbons and estrogen receptor | |
Li, Fei1,2 ; Wu, Huifeng1,2; Li, Lianzhen1,2; Li, Xuehua3; Zhao, Jianmin1,2; Peijnenburg, Willie J. G. M.4,5
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| 发表期刊 | ECOTOXICOLOGY AND ENVIRONMENTAL SAFETY
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| ISSN | 0147-6513 |
| 2012-06-01 | |
| 卷号 | 80页码:273-279 |
| 关键词 | Polycyclic Aromatic Hydrocarbons (Pahs) Estrogenic Activity Molecular Docking Quantitative Structure-activity Relationship (Qsar) Applicability Domain |
| 产权排序 | [Li, Fei; Wu, Huifeng; Li, Lianzhen; Zhao, Jianmin] Chinese Acad Sci, Yantai Inst Coastal Zone Res YIC, Key Lab Coastal Zone Environm Proc, Yantai 264003, Shandong, Peoples R China; [Li, Fei; Wu, Huifeng; Li, Lianzhen; Zhao, Jianmin] YICCAS, Shandong Prov Key Lab Coastal Zone Environm Proc, Yantai 264003, Shandong, Peoples R China; [Li, Xuehua] Dalian Univ Technol, Key Lab Ind Ecol & Environm Engn MOE, Sch Environm Sci & Technol, Dalian 116024, Peoples R China; [Peijnenburg, Willie J. G. M.] Natl Inst Publ Hlth & Environm, Lab Ecol Risk Assessment, NL-3720 BA Bilthoven, Netherlands; [Peijnenburg, Willie J. G. M.] Leiden Univ, Inst Environm Sci CML, Leiden, Netherlands |
| 通讯作者 | Wu, HF (reprint author), Chinese Acad Sci, Yantai Inst Coastal Zone Res YIC, Key Lab Coastal Zone Environm Proc, Yantai 264003, Shandong, Peoples R China.,hfwu@yic.ac.cn |
| 作者部门 | 中科院海岸带环境过程与生态修复重点实验室 |
| 英文摘要 | Little is known about the estrogenic activities of polycyclic aromatic hydrocarbons (PAHs) and the underlying mechanisms on estrogenic activities are still unclear. Molecular docking and quantitative structure-activity relationship (QSAR) were used to understand the relationship between molecular structural features and estrogenic activity, and to predict the binding affinity of PAHs to estrogen receptor alpha (ER alpha). From molecular docking analysis, hydrogen bonding as well as hydrophobic and pi interactions were found between PAHs and ER alpha. Based on the docking results, appropriate molecular structural parameters were adopted to develop a QSAR model. Five descriptors were included in the QSAR model, which indicated that the estrogenic activity was related to molecular size, van der Waals volumes, shape profiles, polarizabilities and electropological states were significant parameters explaining the estrogenicity. Comparatively, the developed QSAR model had good robustness, predictive ability and mechanistic interpretability. Moreover, the applicability domain of the model was described. (C) 2012 Elsevier Inc.. All rights reserved.; Little is known about the estrogenic activities of polycyclic aromatic hydrocarbons (PAHs) and the underlying mechanisms on estrogenic activities are still unclear. Molecular docking and quantitative structure-activity relationship (QSAR) were used to understand the relationship between molecular structural features and estrogenic activity, and to predict the binding affinity of PAHs to estrogen receptor alpha (ER alpha). From molecular docking analysis, hydrogen bonding as well as hydrophobic and pi interactions were found between PAHs and ER alpha. Based on the docking results, appropriate molecular structural parameters were adopted to develop a QSAR model. Five descriptors were included in the QSAR model, which indicated that the estrogenic activity was related to molecular size, van der Waals volumes, shape profiles, polarizabilities and electropological states were significant parameters explaining the estrogenicity. Comparatively, the developed QSAR model had good robustness, predictive ability and mechanistic interpretability. Moreover, the applicability domain of the model was described. (C) 2012 Elsevier Inc.. All rights reserved. |
| 文章类型 | Article |
| 资助机构 | National Natural Science Foundation of China[21107136]; Chinese Academy of Sciences; China Ministry of Education[KLIEEE-10-09]; Key Laboratory of Industrial Ecology and Environmental Engineering |
| 收录类别 | SCI |
| 语种 | 英语 |
| 关键词[WOS] | YEAST 2-HYBRID ASSAY ; IN-SILICO ; MOLECULAR DOCKING ; LIGAND-BINDING ; STRUCTURAL FEATURES ; VARIABLE SELECTION ; ORGANIC-COMPOUNDS ; RISK-ASSESSMENT ; DIVERSE SET ; CHEMICALS |
| 研究领域[WOS] | Environmental Sciences & Ecology ; Toxicology |
| WOS记录号 | WOS:000304337300039 |
| 引用统计 | |
| 文献类型 | 期刊论文 |
| 条目标识符 | http://ir.yic.ac.cn/handle/133337/5980 |
| 专题 | 中国科学院海岸带环境过程与生态修复重点实验室 海岸带生物学与生物资源利用重点实验室_海岸带生物学与生物资源保护实验室 |
| 作者单位 | 1.Chinese Acad Sci, Yantai Inst Coastal Zone Res YIC, Key Lab Coastal Zone Environm Proc, Yantai 264003, Shandong, Peoples R China 2.YICCAS, Shandong Prov Key Lab Coastal Zone Environm Proc, Yantai 264003, Shandong, Peoples R China 3.Dalian Univ Technol, Key Lab Ind Ecol & Environm Engn MOE, Sch Environm Sci & Technol, Dalian 116024, Peoples R China 4.Natl Inst Publ Hlth & Environm, Lab Ecol Risk Assessment, NL-3720 BA Bilthoven, Netherlands 5.Leiden Univ, Inst Environm Sci CML, Leiden, Netherlands |
| 推荐引用方式 GB/T 7714 | Li, Fei,Wu, Huifeng,Li, Lianzhen,et al. Docking and QSAR study on the binding interactions between polycyclic aromatic hydrocarbons and estrogen receptor[J]. ECOTOXICOLOGY AND ENVIRONMENTAL SAFETY,2012,80:273-279. |
| APA | Li, Fei,Wu, Huifeng,Li, Lianzhen,Li, Xuehua,Zhao, Jianmin,&Peijnenburg, Willie J. G. M..(2012).Docking and QSAR study on the binding interactions between polycyclic aromatic hydrocarbons and estrogen receptor.ECOTOXICOLOGY AND ENVIRONMENTAL SAFETY,80,273-279. |
| MLA | Li, Fei,et al."Docking and QSAR study on the binding interactions between polycyclic aromatic hydrocarbons and estrogen receptor".ECOTOXICOLOGY AND ENVIRONMENTAL SAFETY 80(2012):273-279. |
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