YIC-IR  > 中科院海岸带环境过程与生态修复重点实验室
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
Source PublicationECOTOXICOLOGY AND ENVIRONMENTAL SAFETY
ISSN0147-6513
2012-06-01
Volume80Pages:273-279
KeywordPolycyclic Aromatic Hydrocarbons (Pahs) Estrogenic Activity Molecular Docking Quantitative Structure-activity Relationship (Qsar) Applicability Domain
Contribution Rank[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
Corresponding AuthorWu, 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
Department中科院海岸带环境过程与生态修复重点实验室
AbstractLittle 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.
Funding OrganizationNational 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
SubtypeArticle
Indexed BySCI
Language英语
WOS KeywordYEAST 2-HYBRID ASSAY ; IN-SILICO ; MOLECULAR DOCKING ; LIGAND-BINDING ; STRUCTURAL FEATURES ; VARIABLE SELECTION ; ORGANIC-COMPOUNDS ; RISK-ASSESSMENT ; DIVERSE SET ; CHEMICALS
WOS Research AreaEnvironmental Sciences & Ecology ; Toxicology
WOS IDWOS:000304337300039
Citation statistics
Cited Times:20[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.yic.ac.cn/handle/133337/5980
Collection中科院海岸带环境过程与生态修复重点实验室
Affiliation1.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
Recommended Citation
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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