黄酮类化合物与雌激素受体作用的分子对接比较研究
首发时间:2011-02-21
摘要:本文分别用基于受体结构的分子对接方法FlexX和AutoDocK模拟典型黄酮类化合物与雌激素受体Alpha亚型的结合作用。由于具有相似疏水特征,不同黄酮类化合物与雌激素受体的结合强度主要取决于其氢键结合,而非疏水或范德华作用。因此对氢键区分度较好的FlexX的模拟结合能与logRBA具有显著的相关性,但是基于拉马克遗传算法的AutoDock方法更易获得全局最优结合构象。
关键词: 环境化学 黄酮 雌激素受体 结合模式 FlexX AutoDock
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Comparative Study on the Molecular Docking of Selected Flavones with Estrogen Receptor Subtype Alpha
Abstract:Two molecular docking strategies, FlexX and AutoDock, were applied in the present study to simulate the binding mechanism of selected flavones with estrogen receptor subtype alpha. The predominant force to distinguish diverse structures of flavones turned out to be hydrogen bond formed between the chemicals with the key residues of the active pockets, while the hydrophobic contact or van der Waals forces played less important role due to the same molecular skeleton the flavones shared. Therefore, a significant linear relationship between estimated binding energy and logRBA (p<0.01) was found for FlexX. However, Lamarkian GA-based Autodock simulation may ensure the acquisition of the optimum binding conformation.
Keywords: environmental chemistry flavones estrogen receptor binding mode FlexX AutoDock
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No.4409924568354129****
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