Molecular dynamics simulation of iminosugar inhibitor-glycosidase complex: Insight into the binding mechanism of 1-deoxynojirimycin and isofagomine toward beta-glucosidase

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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
	Zhou JM(周金明) ; Zhou JH(周俊红) ; Meng Y(孟懿) ; Chen MB(陈敏伯)
刊名	J. Chem. Theory Comput.
	2006
卷号	2 期号:1 页码:157-165
ISSN号	1549-9618
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
通讯作者	周金明 ; 陈敏伯
英文摘要	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.
学科主题	生命有机化学
收录类别	SCI
原文出处	http://dx.doi.org/10.1021/ct050168g
语种	英语
WOS记录号	WOS:000235051500019
公开日期	2013-08-14
内容类型	期刊论文
源URL	[http://202.127.28.38/handle/331003/27631]
专题	上海有机化学研究所_上海有机化学研究所
推荐引用方式 GB/T 7714	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.