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| Content Provider | World Health Organization (WHO)-Global Index Medicus |
|---|---|
| Author | Li, Fei Wu, Huifeng Li, Lianzhen Li, Xuehua Zhao, Jianmin Peijnenburg, Willie J. G. M. |
| Description | Author Affiliation: Li F ( Key Laboratory of Coastal Zone Environmental Processes, Yantai Institute of Coastal Zone Research (YIC), Chinese Academy of Sciences (CAS), Shandong Provincial Key Laboratory of Coastal Zone Environmental Processes, YICCAS, Yantai Shandong 264003, PR China.) |
| Abstract | 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 (ER ). From molecular docking analysis, hydrogen bonding as well as hydrophobic and π interactions were found between PAHs and ER . 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. |
| File Format | HTM / HTML |
| ISSN | 01476513 |
| Volume Number | 80 |
| e-ISSN | 10902414 |
| Journal | Ecotoxicology and Environmental Safety |
| Language | English |
| Publisher | Elsevier |
| Publisher Date | 2012-06-01 |
| Publisher Place | Netherlands |
| Access Restriction | One Nation One Subscription (ONOS) |
| Subject Keyword | Discipline Environmental Sciences Environmental Pollutants Metabolism Estrogen Receptor Alpha Polycyclic Hydrocarbons, Aromatic Endocrine Disruptors Chemistry Hydrogen Bonding Hydrophobic And Hydrophilic Interactions Models, Molecular Quantitative Structure-activity Relationship Journal Article Research Support, Non-u.s. Gov't |
| Content Type | Text |
| Resource Type | Article |
| Subject | Pollution Health, Toxicology and Mutagenesis Public Health, Environmental and Occupational Health |
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