| 6-羟基石松碱与乙酰胆碱酯酶的相互作用 |
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| 引用本文： | 王艳丽,李医明,何颖,谭昌恒,朱大元,杜为红. 6-羟基石松碱与乙酰胆碱酯酶的相互作用[J]. 中国科学:化学, 2010, 0(9): 1444-1450 |
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| 作者姓名： | 王艳丽 李医明 何颖 谭昌恒 朱大元 杜为红 |
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| 作者单位： | [1]中国人民大学化学系,北京100872 [2]上海中医药大学中药学院,上海201203 [3]新药研究国家重点实验室 中国科学院上海药物研究所,上海201203 |
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| 基金项目： | 国家科技重大专项“重大新药创制”基金（2009ZX09311-003 2009ZX09301-001）; 上海市“东方学者”人才计划的资助 |
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| 摘 要： | 目前治疗阿尔茨海默症(Alzheimer’s disease,AD)的主要药物为乙酰胆碱酯酶抑制剂(AChEI).为探讨石松碱类化合物对AChE的抑制作用,以6-羟基石松碱(6-hydroxylycopodine,HLD)为对象,应用核磁共振、分子对接、酶活性测定、分子动力学模拟及自由能分析,研究了HLD与AChE的相互作用.研究发现6-羟基石松碱对乙酰胆碱酯酶具有混合型抑制作用,其结合作用主要来自氢键和范德华作用.
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| 关 键 词： | 6-羟基石松碱 乙酰胆碱酯酶 相互作用 |
Interaction of 6-hydroxylycopodine with acetylcholinesterase |
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| WANG YanLi,LI YiMing,HE Ying,TAN ChangHeng,ZHU DaYuan,＆ DU WeiHong. Interaction of 6-hydroxylycopodine with acetylcholinesterase[J]. Scientia Sinica Chimica, 2010, 0(9): 1444-1450 |
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| Authors: | WANG YanLi LI YiMing HE Ying TAN ChangHeng ZHU DaYuan ＆ DU WeiHong |
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| Affiliation: | 1 Department of Chemistry,Renmin University of China,Beijing 100872,China 2 School of Pharmacy,Shanghai University of Traditional Chinese Medicine,Shanghai 201203,China 3 State Key Laboratory of Drug Research,Shanghai Institute of Materia Medica,Shanghai Institutes for Biological Sciences,Chinese Academy of Sciences,Shanghai 201203,China |
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| Abstract: | Acetylcholinesterase inhibitors （AChEI） are mainly used in the treatment of Alzheimer＇s disease（AD）.In order to investigate the inhibition of lycopodium alkaloids on acetylcholinesterase,the compound 6-hydroxylycopodine（HLD） was used as a potential candidate in the present work.The interaction of HLD with AChE was studied combining NMR,molecule docking,enzymatic activity determination,molecular dynamics simulation and binding free energy analysis.Experimental data reveal that HLD can inhibit AChE in a mixed type,and the HLD-AChE binding is mainly from the hydrogen bond and the Van der Waals interaction. |
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| Keywords: | 6-hydroxylycopodine acetylcholinesterase interaction |
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