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Insight into Reaction Mechanism of Sirtuins via Molecular Simulation and Density Functional Theory Study
Alternative TitleInsight into Reaction Mechanism of Sirtuins via Molecular Simulation and Density Functional Theory Study
Zhao Yongshan1; Hou Ruizhe3; Zhang Hongxing1; Zheng Qingchuan1; Sun Chiachung1
2010
Source PublicationCHEMICAL RESEARCH IN CHINESE UNIVERSITIES
ISSN1005-9040
Volume26Issue:5Pages:833-837
AbstractWith 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.
Other AbstractWith 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
KeywordSTRUCTURAL BASIS CATALYTIC MECHANISM SIR2 ENZYMES NICOTINAMIDE DEACETYLASES NAD(+) INHIBITION EXCHANGE CLEAVAGE PROTEIN Sirtuin NAD(+) p53 Model Density functional theory
Indexed ByCSCD
Language英语
Funding Project[National Natural Science Foundation of China] ; [Specialized Research Fund for the Doctoral Program of Higher Education of China] ; [Jilin University]
CSCD IDCSCD:4099217
Citation statistics
Cited Times:2[CSCD]   [CSCD Record]
Document Type期刊论文
Identifierhttp://ir.imr.ac.cn/handle/321006/152861
Collection中国科学院金属研究所
Affiliation1.中山大学
2.中国科学院金属研究所
3.吉林大学
Recommended Citation
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.
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