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兰州大学机构库  > 化学化工学院  > 期刊论文
题名: Exploring the Inhibitory Mechanism of Approved Selective Norepinephrine Reuptake Inhibitors and Reboxetine Enantiomers by Molecular Dynamics Study
作者: Zheng, GX; Xue, WW; Wang, PP; Yang, FY; Li, B; Li, XF; Li, YH; Yao, XJ(姚小军); Zhu, F
收录类别: SCIE ; PubMed
出版日期: 2016-05-27
刊名: SCIENTIFIC REPORTS
卷号: 6
出版者: NATURE PUBLISHING GROUP
出版地: LONDON
英文摘要: Selective norepinephrine reuptake inhibitors (sNRIs) provide an effective class of approved antipsychotics, whose inhibitory mechanism could facilitate the discovery of privileged scaffolds with enhanced drug efficacy. However, the crystal structure of human norepinephrine transporter (hNET) has not been determined yet and the inhibitory mechanism of sNRIs remains elusive. In this work, multiple computational methods were integrated to explore the inhibitory mechanism of approved sNRIs (atomoxetine, maprotiline, reboxetine and viloxazine), and 3 lines of evidences were provided to verify the calculation results. Consequently, a binding mode defined by interactions between three chemical moieties in sNRIs and eleven residues in hNET was identified as shared by approved sNRIs. In the meantime, binding modes of reboxetine's enantiomers with hNET were compared. 6 key residues favoring the binding of (S, S)-reboxetine over that of (R, R)-reboxetine were discovered. This is the first study reporting that those 11 residues are the common determinants for the binding of approved sNRIs. The identified binding mode shed light on the inhibitory mechanism of approved sNRIs, which could help identify novel scaffolds with improved drug efficacy.
作者部门: [Zheng, Guoxun ; Xue, Weiwei ; Wang, Panpan ; Yang, Fengyuan ; Li, Bo ; Li, Xiaofeng ; Li, Yinghong ; Zhu, Feng] Chongqing Univ, Innovat Drug Res Ctr, Innovat Drug Res & Bioinformat Grp, Chongqing 401331, Peoples R China ; [Zheng, Guoxun ; Xue, Weiwei ; Wang, Panpan ; Yang, Fengyuan ; Li, Bo ; Li, Xiaofeng ; Li, Yinghong ; Zhu, Feng] Chongqing Univ, Sch Pharmaceut Sci, Chongqing 401331, Peoples R China ; [Yao, Xiaojun] Lanzhou Univ, State Key Lab Appl Organ Chem, Lanzhou 730000, Peoples R China ; [Yao, Xiaojun] Lanzhou Univ, Dept Chem, Lanzhou 730000, Peoples R China
通讯作者: Xue, WW ; Zhu, F (reprint author), Chongqing Univ, Innovat Drug Res Ctr, Innovat Drug Res & Bioinformat Grp, Chongqing 401331, Peoples R China. ; Xue, WW ; Zhu, F (reprint author), Chongqing Univ, Sch Pharmaceut Sci, Chongqing 401331, Peoples R China.
学科分类: Science & Technology - Other Topics
文章类型: Article
所属项目编号: National Natural Science Foundation of China [81202459, 21505009] ; Chongqing Natural Science Foundation [cstc2012jjA10116] ; Fundamental Research Funds for the Central Universities [CQDXWL-2012-Z003, CDJZR14468801, CDJKXB14011, 2015CDJXY]
所属项目名称: 国家自然科学基金项目
项目资助者: NSFC
语种: 英语
DOI: 10.1038/srep26883
ISSN号: 2045-2322
WOS记录号: WOS:000376749300001
PM记录号: 27230580
IR记录号: WOS:000376749300001
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内容类型: 期刊论文
URI标识: http://ir.lzu.edu.cn/handle/262010/180450
Appears in Collections:化学化工学院_期刊论文

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Recommended Citation:
Zheng, GX,Xue, WW,Wang, PP,et al. Exploring the Inhibitory Mechanism of Approved Selective Norepinephrine Reuptake Inhibitors and Reboxetine Enantiomers by Molecular Dynamics Study[J]. SCIENTIFIC REPORTS,2016,6.
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