木脂素类植物雌激素对ER_(α)及ER_(β)结合亲和力的分子动力学研究

Binding Affinity of Lignan Phytoestrogens to ER_(α) and ER_(β) by Molecular Dynamics Simulations

本研究采用分子动力学模拟方法探究了4种木脂素类植物雌激素与雌激素受体ER_(α)及ER_(β)之间的结合亲和力。结果表明:四种木脂素类植物雌激素对ER_(β)的结合亲和力高于对ER_(α)的结合亲和力;罗汉松脂酚和开环异落叶松脂酚对ER_(α)及ER_(β)的结合亲和力高于肠内脂和肠二醇对ER的结合亲和力;范德华能、静电能和非极性溶剂化能自由能更有利于配体与受体的结合。

The binding affinities of four lignan phytoestrogens to ER_(α) and ER_(β) are studied by molecular dynamics simulations in the present study.The results show that the binding affinities of the four lignan phytoestrogens to ER_(β)are higher than those to ER_(α).The affinities of matairesinol and secoisolarlciresinol to ER_(α)and ER_(β)are higher than those of enteroldiol and enteroctone.Van der Waals energy,electrostatic energy,and non-polar solvation energy are the major factors for the binding of the ligand to the receptor.