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SAR and QSAR in Environmental Research Volume 21, 2010 - Issue 3-4
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Original Articles

Exploring the binding features of polybrominated diphenyl ethers as estrogen receptor antagonists: docking studies

W.H. Yang State Key Laboratory of Pollution Control and Resource Reuse, School of the Environment, Nanjing University, Nanjing 210093, China; School of Chemistry and Chemical Engineering, Xuzhou Normal University, Xuzhou 221116, China
,
Z.Y. Wang State Key Laboratory of Pollution Control and Resource Reuse, School of the Environment, Nanjing University, Nanjing 210093, China
,
H.L. Liu State Key Laboratory of Pollution Control and Resource Reuse, School of the Environment, Nanjing University, Nanjing 210093, China
&
H.X. Yu State Key Laboratory of Pollution Control and Resource Reuse, School of the Environment, Nanjing University, Nanjing 210093, ChinaCorrespondence[email protected]
Pages 351-367 | Received 16 Dec 2009, Accepted 27 Feb 2010, Published online: 08 Jun 2010

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X. Li, X. Wang, W. Shi, H. Liu & H. Yu. (2013) Analysis of Ah receptor binding affinities of polybrominated diphenyl ethers via in silico molecular docking and 3D-QSAR. SAR and QSAR in Environmental Research 24:1, pages 75-87.
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H.J.C. Froufe, R.M.V. Abreu & I.C.F.R. Ferreira. (2011) Using molecular docking to investigate the anti-breast cancer activity of low molecular weight compounds present on wild mushrooms. SAR and QSAR in Environmental Research 22:3-4, pages 315-328.
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Zhandong Ye, Zhiqiang Fang, Dan LiXiaogang Lin & Song Huang. (2023) Exploring the material basis and mechanism of action of clinacanthus nutans in treating renal cell carcinoma based on metabolomics and network pharmacology. Medicine 102:42, pages e35675.
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Momidi Bharath kumar, Vanam Hariprasad, Shrinivas D Joshi, Gururaj Kadur Jayaprakash, Parashuram L., A. Saranga Pani, Dickson D. Babu & Praveen Naik. (2023) Bis(azolyl)pyridine‐2,6‐dicarboxamide Derivatives: Synthesis, Bioassay Analysis and Molecular Docking Studies. ChemistrySelect 8:12.
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Emily N Hilz & Andrea C Gore. (2022) Sex-specific Effects of Endocrine-disrupting Chemicals on Brain Monoamines and Cognitive Behavior. Endocrinology 163:10.
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Subin Balachandran & R. N. Binitha. (2021) An in silico approach to study the interaction of BHA with selected steroid hormone receptors and investigating it’s agonistic and antagonistic properties. In Silico Pharmacology 9:1.
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Chenggang Gu, Jun Cai, Xiuli Fan, Yongrong Bian, Xinglun Yang, Qiying Xia, Cheng Sun & Xin Jiang. (2020) Theoretical investigation of AhR binding property with relevant structural requirements for AhR-mediated toxicity of polybrominated diphenyl ethers. Chemosphere 249, pages 126554.
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Liu, Sun, Cui & Ding. (2019) Molecular Modification of Fluoroquinolone-Biodegrading Enzymes Based on Molecular Docking and Homology Modelling. International Journal of Environmental Research and Public Health 16:18, pages 3407.
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Noriko Kanaya, Lauren Bernal, Gregory Chang, Takuro Yamamoto, Duc Nguyen, Yuan-Zhong Wang, June-Soo Park, Charles Warden, Jinhui Wang, Xiwei Wu, Timothy Synold, Michele Rakoff, Susan L Neuhausen & Shiuan Chen. (2019) Molecular Mechanisms of Polybrominated Diphenyl Ethers (BDE-47, BDE-100, and BDE-153) in Human Breast Cancer Cells and Patient-Derived Xenografts. Toxicological Sciences 169:2, pages 380-398.
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Xingchun Li, Zhenhua Chu, Xianyuan Du, Youli Qiu & Yu Li. (2019) Combined molecular docking, homology modelling and density functional theory studies to modify dioxygenase to efficiently degrade aromatic hydrocarbons. RSC Advances 9:20, pages 11465-11475.
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Yang Wu, Wei Shi, Pu Xia, Xiaowei Zhang & Hongxia Yu. (2017) Qualitative and quantitative simulation of androgen receptor antagonists: A case study of polybrominated diphenyl ethers. Science of The Total Environment 603-604, pages 495-501.
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Huiming Cao, Yuzhen Sun, Ling Wang, Chunyan Zhao, Jianjie Fu & Aiqian Zhang. (2017) Understanding the microscopic binding mechanism of hydroxylated and sulfated polybrominated diphenyl ethers with transthyretin by molecular docking, molecular dynamics simulations and binding free energy calculations. Molecular BioSystems 13:4, pages 736-749.
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Yang Wu, Jon A. Doering, Zhiyuan Ma, Song Tang, Hongling Liu, Xiaowei Zhang, Xiaoxiang Wang & Hongxia Yu. (2016) Identification of androgen receptor antagonists: In vitro investigation and classification methodology for flavonoid. Chemosphere 158, pages 72-79.
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Youssef Oulhote, Jonathan Chevrier & Maryse F. Bouchard. (2016) Exposure to Polybrominated Diphenyl Ethers (PBDEs) and Hypothyroidism in Canadian Women. The Journal of Clinical Endocrinology & Metabolism 101:2, pages 590-598.
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Pan Wang, Li Dang & Bao-Ting Zhu. (2016) Use of computational modeling approaches in studying the binding interactions of compounds with human estrogen receptors. Steroids 105, pages 26-41.
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Sloane K. Tilley & Rebecca C. Fry. 2015. Systems Biology in Toxicology and Environmental Health. Systems Biology in Toxicology and Environmental Health 117 169 .
Xiao-Min Ren & Liang-Hong Guo. (2013) Molecular toxicology of polybrominated diphenyl ethers: nuclear hormone receptor mediated pathways. Environmental Science: Processes & Impacts 15:4, pages 702.
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T. T. Schug, R. Abagyan, B. Blumberg, T. J. Collins, D. Crews, P. L. DeFur, S. M. Dickerson, T. M. Edwards, A. C. Gore, L. J. Guillette, T. Hayes, J. J. Heindel, A. Moores, H. B. Patisaul, T. L. Tal, K. A. Thayer, L. N. Vandenberg, J. C. Warner, C. S. Watson, F. S. vom Saal, R. T. Zoeller, K. P. O'Brien & J. P. Myers. (2013) Designing endocrine disruption out of the next generation of chemicals. Green Chem. 15:1, pages 181-198.
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Eric Therrien, Pablo Englebienne, Andrew G. Arrowsmith, Rodrigo Mendoza-Sanchez, Christopher R. Corbeil, Nathanael Weill, Valérie Campagna-Slater & Nicolas Moitessier. (2011) Integrating Medicinal Chemistry, Organic/Combinatorial Chemistry, and Computational Chemistry for the Discovery of Selective Estrogen Receptor Modulators with F orecaster , a Novel Platform for Drug Discovery . Journal of Chemical Information and Modeling 52:1, pages 210-224.
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Sam De Coster & Nicolas van Larebeke. (2012) Endocrine-Disrupting Chemicals: Associated Disorders and Mechanisms of Action. Journal of Environmental and Public Health 2012, pages 1-52.
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