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引用本文格式: Deng Pei-Yuan,Yuan Wei,Li Chang-Kan,Xu Huan-Huan. Molecular dynamics simulation on the interactions between rehmannia catalpol and acetylcholinesterase [J]. J. At. Mol. Phys., 2021, 38: 011005 (in Chinese) [邓培渊,袁伟,李长看,徐欢欢. 地黄梓醇和乙酰胆碱酯酶作用的分子动力学模拟 [J]. 原子与分子物理学报, 2021, 38: 011005]
 
地黄梓醇和乙酰胆碱酯酶作用的分子动力学模拟
Molecular dynamics simulation on the interactions between rehmannia catalpol and acetylcholinesterase
摘要点击 141  全文点击 10  投稿时间:2019-12-05  修订日期:2020-01-01
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DOI编号   
中文关键词   乙酰胆碱酯酶  梓醇  分子动力学  结合自由能  丙氨酸突变扫描
英文关键词   Acetylcholinesterase  Catalpol  Molecular dynamics  Binding free energy  Alanine scanning mutagenesis
基金项目   河南省高校重点科研项目(20A180032)
作者单位E-mail
邓培渊 郑州师范学院 27817180@qq.com 
袁伟 华北水利水电大学 1529454431@qq.com 
李长看 郑州师范学院 506060459@qq.com 
徐欢欢 郑州师范学院 275722588@qq.com 
中文摘要
    梓醇能有效的的改善阿茨海默尔症状,但与乙酰胆碱酯酶(Acetylcholinesterase,AchE)作用的分子机制尚不明晰。本文运用分子动力学模拟、结合自由能的计算和丙氨酸突变扫描的方法研究了两者的结合模式,结果表明:梓醇结合位点为乙酰胆碱酯酶的催化活性中心,并形成3个氢键,结合自由能为-60.59 kJ/mol,结合的主要驱动力是范德华力和静电作用力,主要抑制力是极性溶剂化能,Tyr151和Gln176是两者结合的关键氨基酸。这些研究为开发高效的AchE梓醇类似物抑制剂提供理论支持。
英文摘要
    Catalpol could?effectively?improve?the?symptom?of?Alzheimer's disease, but?the interaction?mechanism with acetylcholinesterase(AchE ) is?not?clearly. In this study, the binding mode between catalpol and AchE was investigated using molecular dynamics simulation, the binding free energy calculation and alanine scanning mutagenesis experiment methods. tThe results showed that the binding site of catalpol locate in the region of AcetylcholinesteraseAchE catalytic active site, The binding complex formeds three hydrogen bonds with the binding free energy -60.59 kJ/mol, The van der Wals and electrostatic are the main driving forces,The polar solvation energy is the main resistance force and Tyr151 and Gln176 are the key amino acids of the combination. These date could provide?the theoretical fundamental fundamental for further?exploitations?of?efficient AchE inhibitors of catalpol?analogues.

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