Insight into Reaction Mechanism of Sirtuins via Molecular Simulation and Density Functional Theory Study

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	Insight into Reaction Mechanism of Sirtuins via Molecular Simulation and Density Functional Theory Study
其他题名	Insight into Reaction Mechanism of Sirtuins via Molecular Simulation and Density Functional Theory Study
	Zhao Yongshan 1; Hou Ruizhe 3; Zhang Hongxing 1; Zheng Qingchuan 1; Sun Chiachung 1
	2010
发表期刊	CHEMICAL RESEARCH IN CHINESE UNIVERSITIES
ISSN	1005-9040
卷号	26 期号:5 页码:833-837
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.
其他摘要	With density functional theory(DFT) and molecular mechanics method, the catalytic mechanism of silent information regulator(sirtuins) has been investigated. The calculations support the 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
关键词	STRUCTURAL BASIS CATALYTIC MECHANISM SIR2 ENZYMES NICOTINAMIDE DEACETYLASES NAD(+) INHIBITION EXCHANGE CLEAVAGE PROTEIN Sirtuin NAD(+) p53 Model Density functional theory
收录类别	CSCD
语种	英语
资助项目	[National Natural Science Foundation of China] ; [Specialized Research Fund for the Doctoral Program of Higher Education of China] ; [Jilin University]
CSCD记录号	CSCD:4099217
引用统计	被引频次：2[CSCD] [CSCD记录]
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/152861
专题	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.