老年痴呆相关蛋白靶标结构与功能关系的分子动力学模拟

doi:10.7523/j.issn.2095-6134.2009.2.019

摘要/Abstract

摘要：

主要运用常规和拉伸分子动力学模拟方法,研究β-淀粉样多肽的构象变化过程、乙酰胆碱酯酶和其抑制剂石杉碱甲的结合与解离过程,以及烟碱乙酰胆碱受体的离子门控构象变化过程,从而为老年痴呆症的病变机理,阐述和设计发现新的抗老年痴呆药物提供线索.

关键词: 老年痴呆症, 分子动力学模拟, β-淀粉样多肽, 乙酰胆碱酯酶/石杉碱甲, 烟碱乙酰胆碱受体

Abstract:

In the present thesis, the conformational changes of β-amyloid peptide, the dynamic binding and unbinding processes of huperzine A to acetylcholinesterase, and the conformational movement associated with the open or close gating mechanism of nicotinic acetylcholine receptor have been investigated using conventional and/or steered molecular dynamics simulations, gaining new and useful insights for the pathogenetic mechanism of Alzheimer's disease (AD), and providing new clues for discovering new anti-AD drugs.

Key words: Alzheimer ’s disease, molecular dynamics simulation, β-amyloid peptide, ac~ety~lch~oli~nes~ter~ase/huperzine A, nicotinic acetylcholine receptor

中图分类号:

R962

许叶春, 蒋华良. 老年痴呆相关蛋白靶标结构与功能关系的分子动力学模拟[J]. 中国科学院大学学报, 2009, 26(2): 280-287.

XU Ye-Chun, JIANG Hua-Liang. EXCERPT OF DISSERTATION Molecular dynamics simulations studies on the structure-function relationship of protein targets related to Alzheimer's disease (Received 2 April 2008) Xu YC, Jiang HL. Molecular dynamics simulations studies on the structure-function relationship of protein targets related to Alzheimer's disease.Journal of the Graduate School of the Chinese Academy of Sciences, 2009, 26(2):280~287[J]. , 2009, 26(2): 280-287.

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