Marchand-Geneste N, Cazaunau M, Carpy A J M, Laguerre M, Porcher J M, Devillers J
LPTC, Université de Bordeaux 1, UMR 5472 CNRS, 351 Cours de la Libération, 33405 Talence Cedex, France.
SAR QSAR Environ Res. 2006 Feb;17(1):93-105. doi: 10.1080/10659360600562137.
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.
通过与人雌激素受体（hERa）的同源性构建了虹鳟鱼（Oncorhynchus mykiss）雌激素受体（rtERa）模型。发现这两种受体之间具有高度的序列保守性，同一性和相似性分别为64%和80%。将选定的内分泌干扰化学物质对接至rtERa的配体结合域（LBD），并计算相应的自由结合能Δ（ΔG（bind））值。推导了相对结合亲和力数据与Δ（ΔG（bind））值之间的定量构效关系（QSAR）模型，以预测哪些其他有机污染物可能与rtERa结合。
