Insight into Reaction Mechanism of Sirtuins via Molecular Simulation and Density Functional Theory Study
文献类型：期刊论文
| 作者 | Zhao Yongshan1; Hou Ruizhe3; Zhang Hongxing1; Zheng Qingchuan1; Sun Chiachung1 |
| 刊名 | CHEMICAL RESEARCH IN CHINESE UNIVERSITIES
 |
| 出版日期 | 2010 |
| 卷号 | 26期号:5页码:833-837 |
| 关键词 | STRUCTURAL BASIS CATALYTIC MECHANISM SIR2 ENZYMES NICOTINAMIDE DEACETYLASES NAD(+) INHIBITION EXCHANGE CLEAVAGE PROTEIN Sirtuin NAD(+) p53 Model Density functional theory |
| ISSN号 | 1005-9040 |
| 其他题名 | Insight into Reaction Mechanism of Sirtuins via Molecular Simulation and Density Functional Theory Study |
| 英文摘要 | With density functional theory(DFT) and molecular mechanics method, the catalytic mechanism of silent information regulator(sirtuins) has been investigated. The calculations support the S(N)2-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. |
| 资助项目 | [National Natural Science Foundation of China] ; [Specialized Research Fund for the Doctoral Program of Higher Education of China] ; [Jilin University] |
| 语种 | 英语 |
| CSCD记录号 | CSCD:4099217 |
| 源URL | [http://ir.imr.ac.cn/handle/321006/152860]  |
| 专题 | 金属研究所_中国科学院金属研究所 |
| 作者单位 | 1.中山大学 2.中国科学院金属研究所 3.吉林大学 |
| 推荐引用方式 GB/T 7714 | Zhao Yongshan,Hou Ruizhe,Zhang Hongxing,et al. Insight into Reaction Mechanism of Sirtuins via Molecular Simulation and Density Functional Theory Study[J]. CHEMICAL RESEARCH IN CHINESE UNIVERSITIES,2010,26(5):833-837. |
| APA | Zhao Yongshan,Hou Ruizhe,Zhang Hongxing,Zheng Qingchuan,&Sun Chiachung.(2010).Insight into Reaction Mechanism of Sirtuins via Molecular Simulation and Density Functional Theory Study.CHEMICAL RESEARCH IN CHINESE UNIVERSITIES,26(5),833-837. |
| MLA | Zhao Yongshan,et al."Insight into Reaction Mechanism of Sirtuins via Molecular Simulation and Density Functional Theory Study".CHEMICAL RESEARCH IN CHINESE UNIVERSITIES 26.5(2010):833-837. |
入库方式： OAI收割
来源：金属研究所
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