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Homology model of the rainbow trout estrogen receptor (rtERalpha) and docking of endocrine disrupting chemicals (EDCs).

By Nathalie Geneste, Alain Carpy, Mathieu Cazaunau, James Devillers, Michel Laguerre and Jean-Marc Porcher

Abstract

A model for rainbow trout (Oncorhynchus mykiss) estrogen receptor (rtERa) was built by homology with the human estrogen receptor (hERa). A high level of sequence conservation between the two receptors was found with 64% and 80% of identity and similarity, respectively. Selected endocrine disrupting chemicals were docked into the ligand binding domain (LBD) of rtERa and the corresponding free binding energies Delta(DeltaG(bind)) values were calculated. A Quantitative Structure-Activity Relationship (QSAR) model between the relative binding affinity data and the Delta(DeltaG(bind)) values was derived in order to predict which further organic pollutants are likely to bind to rtERa

Topics: [CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry
Publisher: 'Informa UK Limited'
Year: 2006
OAI identifier: oai:HAL:hal-00090549v1
Provided by: HAL-INERIS
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