Insight into Reaction Mechanism of Sirtuins via Molecular Simulation and Density Functional Theory Study
查看参考文献25篇
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文摘
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With density functional theory(DFT) and molecular mechanics method, the catalytic mechanism of silent information regulator(sirtuins) has been investigated. The calculations support the SN2-like reaction of the initial step of the catalysis, and are consistent with experiment results. We further explored the second step of the catalysis and proposed that this step took place in a concerted reaction. In addition, the side chain of Phenylalanine33 may help to shield the glycosidic bond from water and be in a position to protect the developing oxacabenium transition state from hydrolysis. Our results of the calculations support this hypothesis that the phenylalanine33 plays a critical role in the sirtuins biology function |
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来源
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Chemical Research in Chinese Universities
,2010,26(5):833-837 【核心库】
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关键词
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Sirtuin
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NAD+
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p53
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Model
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Density functional theory
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地址
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1.
Institute of Theoretical Chemistry, Jilin University, State Key Laboratory of Theoretical and Computational Chemistry
2.
Norman Bethune College of Medicine, Jilin University, Changchun, 130021
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语种
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英文 |
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文献类型
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研究性论文 |
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ISSN
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1005-9040 |
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学科
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化学 |
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基金
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国家自然科学基金
;
国家教育部高等学校博士学科点专项科研基金
;
Specialized Fund for the Basic Research of Jilin Uni-versity, China
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文献收藏号
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CSCD:4099217
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