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Li, F.; Wu, H.; Li, L.; Li, X.; Zhao, J.; Peijnenburg, W. J. G. M. Docking and QSAR study on the binding interactions between polycyclic aromatic hydrocarbons and estrogen receptor. Ecotoxicology and Environmental Safety 2012, 80, 273 - 279.

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Li, F.; Wu, H.; Li, L.; Li, X.; Zhao, J.; Peijnenburg, W. J. G. M. Docking and QSAR study on the binding interactions between polycyclic aromatic hydrocarbons and estrogen receptor. Ecotoxicology and Environmental Safety 2012, 80, 273 - 279.

QDB archive DOI: 10.15152/QDB.187   DOWNLOAD

QsarDB content

Property logRBA: Relative binding affinity to hERa i

Compounds: 36 | Models: 1 | Predictions: 2

PLS: Model for polycyclic aromatic hydrocarbons

Regression model (regression)

Open in:QDB Explorer QDB Predictor

Name Type n

R2

σ

Training set training 29 0.941 0.192
Validation set external validation 7 0.749 0.139

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dc.date.accessioned 2016-09-27T11:21:05Z
dc.date.available 2016-09-27T11:21:05Z
dc.date.issued 2016-09-27
dc.identifier.uri http://hdl.handle.net/10967/187
dc.identifier.uri http://dx.doi.org/10.15152/QDB.187
dc.description.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 α (ERα). From molecular docking analysis, hydrogen bonding as well as hydrophobic and π interactions were found between PAHs and ERα. 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.
dc.publisher Geven Piir
dc.rights Attribution 4.0 International *
dc.rights.uri http://creativecommons.org/licenses/by/4.0/ *
dc.title Li, F.; Wu, H.; Li, L.; Li, X.; Zhao, J.; Peijnenburg, W. J. G. M. Docking and QSAR study on the binding interactions between polycyclic aromatic hydrocarbons and estrogen receptor. Ecotoxicology and Environmental Safety 2012, 80, 273 - 279.
qdb.property.endpoint 4. Human health effects 4.18. Endocrine Activity en_US
qdb.descriptor.application DRAGON 2.1 en_US
qdb.prediction.application Simca-S 6.0 en_US
bibtex.entry article en_US
bibtex.entry.author Li, F.
bibtex.entry.author Wu, H.
bibtex.entry.author Li, L.
bibtex.entry.author Li, X.
bibtex.entry.author Zhao, J.
bibtex.entry.author Peijnenburg, W. J. G. M.
bibtex.entry.doi 10.1016/j.ecoenv.2012.03.009 en_US
bibtex.entry.journal Ecotoxicol. Environ. Saf. en_US
bibtex.entry.note
bibtex.entry.pages 273 - 279 en_US
bibtex.entry.title Docking and QSAR study on the binding interactions between polycyclic aromatic hydrocarbons and estrogen receptor en_US
bibtex.entry.volume 80 en_US
bibtex.entry.year 2012
qdb.model.type Regression model (regression) en_US


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