In-Silico Modelling of Interaction Between Environmental Xenoestrogens and Estrogen Receptor of Pacific Oyster (Magallana gigas [Thunberg, 1793]) Using AutoDock
Keywords:
Xenoestrogen, Estrogen receptors, Docking study, Pacific Oyster, Magallana gigas, Endocrine disruptor.Abstract
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.
References
Alzieu, C. (2000). Impact of tributyltin on marine invertebrates. Ecotoxicology, 9(1), 71-76.
Andrew, M.N., O’Connor, W.A., Dunstan, R.H. & MacFarlane, G.R. (2010). Exposure to 17α-ethynylestradiol causes dose and temporally dependent changes in intersex, females and vitellogenin production in the Sydney rock oyster. Ecotoxicology, 19(8), 1440-1451.
Badamasi, I., Odong, R. & Masembe, C. (2020). Threats posed by xenoestrogenic chemicals to the aquatic ecosystem, fish reproduction and humans: a review. African Journal of Aquatic Science, 45(3), 243-258.
Bridgham, J.T., Keay, J., Ortlund, E.A., & Thornton, J.W. (2014). Vestigialization of an allosteric switch: genetic and structural mechanisms for the evolution of constitutive activity in a steroid hormone receptor. PLoS Genetics, 10(1), e1004058.
Carnevali, O., Santangeli, S., Forner-Piquer, I., Basili, D. & Maradonna, F. (2018). Endocrine-disrupting chemicals in aquatic environment: what are the risks for fish gametes? Fish Physiology and Biochemistry, 44(6), 1561-1576.
Castro, Í.B., & Fillmann, G. (2012). High tributyltin and imposex levels in the commercial muricid Thais chocolata from two Peruvian harbor areas. Environmental Toxicology and Chemistry, 31(5), 955-960.
Ismail, N.A.H., Wee, S.Y. & Aris, A.Z. (2017). Multi-class of endocrine disrupting compounds in aquaculture ecosystems and health impacts in exposed biota. Chemosphere, 188, 375-388.
Johnson, L.L., Lomax, D.P., Myers, M.S., Olson, O.P., Sol, S.Y., O’Neill, S.M., West, J. & Collier, T.K. (2008). Xenoestrogen exposure and effects in English sole (Parophrys vetulus) from Puget Sound, WA. Aquatic Toxicology, 88(1), 29-38.
Kang, J.H., Aasi, D. & Katayama, Y. (2007). Bisphenol A in the aquatic environment and its endocrine-disruptive effects on aquatic organisms. Critical Reviews in Toxicology, 37(7), 607-625.
Kumar, A., Kumar, S., Jain, S., Kumar, P. & Goyal, R. (2013). Study of binding of pyridoacridine alkaloids on topoisomerase II using in silico tools. Medicinal Chemistry Research, 22(11), 5431-5441.
Kumar, V.A. & Mohan, K. (2013). In silico analysis of indoles against 1KE8 inhibitors using Autodock. Journal of Pharmaceutical Research International, 446-453.
Laskowski, R.A. & Swindells, M.B. (2011). LigPlot+: multiple ligand–protein interaction diagrams for drug discovery. J. Chem. Inf. Model. 51(10) 2778-2786
Madeswaran, A., Umamaheswari, M., Asokkumar, K., Sivashanmugam, T., Subhadradevi, V. & Jagannath, P. (2011). Docking studies: In silico lipoxygenase inhibitory activity of some commercially available flavonoids. Bangladesh Journal of Pharmacology, 6(2), 133-138.
Matozzo, V., Gagné, F., Marin, M.G., Ricciardi, F. & Blaise, C. (2008). Vitellogenin as a biomarker of exposure to estrogenic compounds in aquatic invertebrates: a review. Environment international, 34(4), 531-545.
Mojiri, A., Zhou, J.L., Robinson, B., Ohashi, A., Ozaki, N., Kindaichi, T., Farraji, H & Vakili, M. (2020). Pesticides in aquatic environments and their removal by adsorption methods. Chemosphere, 253, 126646.
Morris, G.M., Huey, R., Lindstrom, W., Sanner, M.F., Belew, R.K., Goodsell, D.S. & Olson, A.J. (2009). AutoDock4 and AutoDockTools4: Automated docking with selective receptor flexibility. Journal of Computational Chemistry, 30(16), 2785-2791.
Naidu, R., Biswas, B., Willett, I.R., Cribb, J., Singh, B.K., Nathanail, C.P., Coulon, F., Semple, K.T., Jones, K.C., Barclay, A. & Aitken, R.J. (2021). Chemical pollution: A growing peril and potential catastrophic risk to humanity. Environment International, 156, 106616.
O'Boyle, N.M., Banck, M., James, C.A., Morley, C., Vandermeersch, T. & Hutchison, G.R. (2011). Open Babel: An open chemical toolbox. Journal of Cheminformatics, 3(1), 1-14.
Rearick, D.C., Ward, J., Venturelli, P. & Schoenfuss, H. (2018). Environmental oestrogens cause predation-induced population decline in a freshwater fish. Royal Society Open Science, 5(10), 181065. Rhind, S. M. (2002). Endocrine disrupting compounds and farm animals: their properties, actions and routes of exposure. Domestic Animal Endocrinology, 23(1-2), 179-187.
Satpathy, R. (2020). Application of molecular docking methods on endocrine disrupting chemicals: a review. Journal of Applied Biotechnology Reports, 7(2), 74-80.
Tran, T.K.A., MacFarlane, G.R., Kong, R.Y.C., & Yu, R.M.K. (2016). Potential mechanisms underlying estrogen-induced expression of the molluscan estrogen receptor (ER) gene. Aquatic Toxicology, 179, 82-94.
Verderame, M. & Scudiero, R. (2017). Estrogen-dependent, extrahepatic synthesis of vitellogenin in male vertebrates: a mini-review. Comptes Rendus Biologies, 340(3), 139-144.
Vinithkumar, N. V. (2006). Marine Bioinformatics. Adv. Bio. Tech. 1-12
Vogeler, S., Bean, T.P., Lyons, B.P. & Galloway, T.S. (2016). Dynamics of nuclear receptor gene expression during Pacific oyster development. BMC Developmental Biology, 16(1), 1-13.
Watson, C.S., Jeng, Y.J. & Guptarak, J. (2011). Endocrine disruption via estrogen receptors that participate in nongenomic signaling pathways. The Journal of Steroid Biochemistry and Molecular Biology, 127(1-2), 44-50.
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