Insight into estrogenicity of phytoestrogens using in silico simulation.


Phytoestrogens, including miroestrol and deoxymiroestrol, have the ability to act through competition with estrogen for binding to the estrogen receptor (ER). Here, we utilize manual ligand docking followed by molecular dynamics simulations and binding free energy calculations with the linear interaction energy method to predict the binding modes and the… (More)
DOI: 10.1016/j.bbrc.2008.12.046


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