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In-Silico Modelling of Interaction Between Environmental Xenoestrogens and Estrogen Receptor of Pacific Oyster (Magallana gigas [Thunberg, 1793]) Using AutoDock

Raj Archana, Suresh N Nair, Rehna Abdulvahab, Gijo Ittoop


Xenoestrogens are estrogen like chemicals which can mimic the activity of estrogen in body. An in-silico study was carried out to identify the interaction between the selected twenty environmental xenoestrogen ligands, docked with estrogen receptor of the Pacific oyster, Magallana gigas. The receptor was prepared from the crystal structure of the estrogen receptor (ER) ligand-binding domain (PDB Id: 4N1Y) of the M. gigas which has strong sequence homology with mammalian ER receptor. The docking was done with AutoDock V 4.0 using twenty ligands and the binding energy was assessed. The binding energy of various environmental xenoestrogens were observed to be ranging from -6.61 kcal/mol to -3.96 kcal/mol. The standard compound estrogen showed binding energy of -5.88 kcal/mol whereas Permethrin, Atrazine and Bisphenol A showed lesser binding energy than estrogen (-5.92, -6.49, -6.61 kcal/mol respectively). This observation cautions that the presence of these environmental residues can adversely affect the reproduction in M. gigas by acting as an endocrine disruptor in them.


Xenoestrogen, Estrogen receptors, Docking study, Pacific Oyster, Magallana gigas, Endocrine disruptor.

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