Liu D X, Jiang H, Wang Q M, Chen K X, Ji R Y
Shanghai Institute of Materia Medica, Chinese Academy of Sciences, China.
Bioorg Med Chem Lett. 1998 Mar 3;8(5):419-22. doi: 10.1016/s0960-894x(98)00042-0.
Based on the recently resolved crystal structure of complex (-)-huperzine A-AChE, we simulated the interaction between (-)-huperzine A analogues and AChE using molecular dynamics method. It was revealed that the methyl group at the three carbon bridge of (-)-huperzine A can form a weak hydrogen bond with the phenol hydroxyl oxygen of Tyr121 and the main-chain oxygen of Gly118 of AChE, respectively.
基于最近解析的复合物（-）-石杉碱甲-乙酰胆碱酯酶的晶体结构，我们采用分子动力学方法模拟了（-）-石杉碱甲类似物与乙酰胆碱酯酶之间的相互作用。结果表明，（-）-石杉碱甲三碳桥上的甲基可分别与乙酰胆碱酯酶的Tyr121的酚羟基氧原子和Gly118的主链氧原子形成弱氢键。
