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学科主题: 生命有机化学
题名: 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
作者: Zhou JM(周金明) ; Zhou JH(周俊红) ; Meng Y(孟懿) ; Chen MB(陈敏伯)
通讯作者: 周金明 ; 陈敏伯
刊名: J. Chem. Theory Comput.
发表日期: 2006
卷: 2, 期:1, 页:157-165
收录类别: SCI
部门归属: 中国科学院上海有机化学研究所; 华东理工大学
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.
语种: 英语
相关网址: 查看原文
WOS记录号: WOS:000235051500019
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内容类型: 期刊论文
URI标识: http://ir.sioc.ac.cn/handle/331003/27631
Appears in Collections:上海有机化学研究所_期刊论文

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Recommended Citation:
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.
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