Molecular docking, molecular dynamics simulation, and structure-based 3D-QSAR studies on estrogenic activity of hydroxylated polychlorinated biphenyls.

@article{Li2012MolecularDM,
  title={Molecular docking, molecular dynamics simulation, and structure-based 3D-QSAR studies on estrogenic activity of hydroxylated polychlorinated biphenyls.},
  author={Xiaolin Li and Li Yun Ye and Xiaoxiang Wang and Xinzhou Wang and Hong-ling Liu and Xiangping Qian and Yongliang Zhu and Hong-Xia Yu},
  journal={The Science of the total environment},
  year={2012},
  volume={441},
  pages={230-8}
}
Hydroxylated polychlorinated biphenyls (HO-PCBs), major metabolites of PCBs, have been reported to present agonist or antagonist interactions with estrogen receptor α (ERα) and induce ER-mediated responses. In this work, a multistep framework combining molecular docking, molecular dynamics (MD) simulations, and structure-based three-dimensional quantitative structure-activity relationship (3D-QSAR) studies were performed to explore the influence of structural features on the estrogenic… CONTINUE READING

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