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Molecular dynamics simulation of iminosugar inhibitor-glycosidase complex: Insight into the binding mechanism of 1-deoxynojirimycin and isofagomine toward beta-glucosidase
其他题名Molecular dynamics simulation of iminosugar inhibitor-glycosidase complex: Insight into the binding mechanism of 1-deoxynojirimycin and isofagomine toward beta-glucosidase
Zhou JM(周金明); Zhou JH(周俊红); Meng Y(孟懿); Chen MB(陈敏伯)
2006
发表期刊J. Chem. Theory Comput.
ISSN1549-9618
卷号2期号:1页码:157-165
摘要The binding mechanism of iminosugar inhibitor 1-deoxynojirimycin and isofagomine toward beta-glucosidase was studied with nanosecond time scale molecular dynamics. Four different systems were analyzed according to the different protonated states of inhibitor and enzyme (acid/base carboxyl group, Glul 66). The simulations gained quite a reasonable result according to the thermodynamic experimental fact. Further conclusions were made including the following: (1) 1-deoxynojirimycin binds with the beta-glucosidase as conjugate acid forms; (2) the slow onset inhibition of isofagomine aims to slow deprotonation of the acid/base carboxyl group which is caused by a nearly zero hydrogen bond interaction between the hydroxyls of the acid/ base carboxyl group; and (3) the nucleophile carboxyl group plays an important role when the inhibitor binds with glucosidase.
学科领域生命有机化学
部门归属中国科学院上海有机化学研究所; 华东理工大学
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收录类别SCI
语种英语
WOS记录号WOS:000235051500019
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被引频次:12[WOS]   [WOS记录]     [WOS相关记录]
文献类型期刊论文
条目标识符http://ir.sioc.ac.cn/handle/331003/27631
专题上海有机化学研究所
通讯作者Zhou JM(周金明); Chen MB(陈敏伯)
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Zhou JM,Zhou JH,Meng Y,et al. Molecular dynamics simulation of iminosugar inhibitor-glycosidase complex: Insight into the binding mechanism of 1-deoxynojirimycin and isofagomine toward beta-glucosidase[J]. J. Chem. Theory Comput.,2006,2(1):157-165.
APA 周金明,周俊红,孟懿,&陈敏伯.(2006).Molecular dynamics simulation of iminosugar inhibitor-glycosidase complex: Insight into the binding mechanism of 1-deoxynojirimycin and isofagomine toward beta-glucosidase.J. Chem. Theory Comput.,2(1),157-165.
MLA 周金明,et al."Molecular dynamics simulation of iminosugar inhibitor-glycosidase complex: Insight into the binding mechanism of 1-deoxynojirimycin and isofagomine toward beta-glucosidase".J. Chem. Theory Comput. 2.1(2006):157-165.
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