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- W2002067669 abstract "Endocrine-disrupting compounds (EDCs) accumulating in nature are known to interact with nuclear receptors. Especially important is the human estrogen receptor α (hERα), and several EDCs are either known or suspected to influence the activity of the ligand-binding domain (LBD). We here present a comparative docking study of both well-known hERα ligands and small organic compounds, including selected polychlorinated biphenyls (PCBs), plasticizers, and pesticides, that are all potentially endocrine-disrupting, into different conformations of the hERα LBD. Three newly found quasi-stable structures of the hERα LBD are examined along with three crystallographic conformations of the protein, either the apo structure or using a protein structure with a bound agonist or antagonist ligand. The possible interactions between the protein and the potentially EDCs are described. It is found that most suspected EDCs can bind in the steroid binding cavity, interacting with at least one of the two hydrophilic ends of the steroid binding site. DDE, DDT, and HPTE are predicted to bind most strongly to the hERα LBD. It is predicted that these compounds can interact with the three conformations of hERα LBD with comparable affinities. The metabolic hydroxylation of aromatic compounds is found to lead to an increase in the binding affinity of PCBs as well as DDT. Docking into the quasi-stable conformations of the hERα LBD leads to computed binding affinities similar to or better than those calculated for the three X-ray structures, revealing that the new structures may be of importance for assessing the function of the influence of EDCs on nuclear receptors." @default.
- W2002067669 created "2016-06-24" @default.
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- W2002067669 date "2008-10-16" @default.
- W2002067669 modified "2023-10-13" @default.
- W2002067669 title "Exploring Interactions of Endocrine-Disrupting Compounds with Different Conformations of the Human Estrogen Receptor α Ligand Binding Domain: A Molecular Docking Study" @default.
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- W2002067669 doi "https://doi.org/10.1021/tx800278d" @default.
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