Abstract
A model for rainbow trout (Oncorhynchus mykiss) estrogen receptor (rtERα) was built by homology with the human estrogen receptor (hERα). 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 rtERα and the corresponding free binding energies Δ(ΔGbind) values were calculated. A Quantitative Structure-Activity Relationship (QSAR) model between the relative binding affinity data and the Δ(ΔGbind) values was derived in order to predict which further organic pollutants are likely to bind to rtERα. ‖Presented at CMTPI 2005: Computational Methods in Toxicology and Pharmacology Integrating Internet Resources (Shanghai, China, October 29–November 1, 2005).
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