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分子模拟研究多奈哌齐及其衍生物对AChE/BChE的抑制活性和选择性(
)
《南京师范大学学报》（自然科学版）[ISSN:1001-4616/CN:32-1239/N]
- 卷:
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第40卷
- 期数:
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2017年03期
- 页码:
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123
- 栏目:
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·化学·
- 出版日期:
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2017-09-30
文章信息/Info
- Title:
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Studies on the Bioactivity and Selectivity of Pyridonepezils to AChE/BChE by Molecular Modeling
- 文章编号:
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1001-4616(2017)03-0123-05
- 作者:
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杨雪雨; 赵腾腾; 董珂珂; 朱小蕾
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南京工业大学化工学院,材料化学工程国家重点实验室,江苏 南京 210009
- Author(s):
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Yang Xueyu; Zhao Tengteng; Dong Keke; Zhu Xiaolei
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State Key Laboratory of Materials-Oriented Chemical Engineering,College of Chemistry and Chemical Engineering,Nanjing University of Technology,Nanjing 210009,China
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- 关键词:
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- Keywords:
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- 分类号:
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O643.1
- DOI:
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10.3969/j.issn.1001-4616.2017.03.018
- 文献标志码:
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A
- 摘要:
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乙酰胆碱酯酶(AChE)和丁酰胆碱酯酶(BChE)是具有高度同源的蛋白质,其在胆碱能神经系统中发挥着重要的作用. 在本文中,我们选取了已投入临床使用的药物多奈哌齐及其吡啶衍生物对AChE/BChE的抑制活性和选择性进行了研究. 我们采用MM-PBSA方法对两种抑制剂与AChE/BChE间的相互作用能进行了计算,结果表明范德华相互作用在总的结合能中贡献最大,且多奈哌齐的吡啶衍生物表现出比多奈哌齐更高的抑制活性以及选择性,所得计算结果与实验上抑制剂的抑制常数有较好的吻合.
- Abstract:
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Acetylcholinesterase(AChE)and butyrylcholinesterase(BChE)are highly homologous proteins and play important roles in the cholinergic nervous system. In current work,we investigate the bioactivity and selectivity of the pyridonepezils to AChE/BChE. The binding interactions between the two inhibitors and AChE/BChE are examined based on the MM-PBSA method. The results demonstrate that the van der Waals interactions have the largest contributions to the binding free energy,and the pyridonepezil exhibits higher bioactivity and selectivity to AChE/BChE compared to donepezil. The rank of calculated binding free energies is in good agreement with experimental inhibiting constants of the two inhibitors.
更新日期/Last Update:
2017-09-30