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.
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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. |
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