黄酮类化合物与雌激素受体作用的分子对接比较研究

wo 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.