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题名: Differentiating Physicochemical Properties between Addictive and Nonaddictive ADHD Drugs Revealed by Molecular Dynamics Simulation Studies
作者: Wang, PP; Zhang, XY; Fu, TT; Li, S; Li, B; Xue, WW; Yao, XJ(姚小军); Chen, YZ; Zhu, F
收录类别: SCIE ; PUBMED
出版日期: 2017-06
刊名: ACS CHEMICAL NEUROSCIENCE
卷号: 8, 期号:6, 页码:1416-1428
出版者: AMER CHEMICAL SOC
出版地: WASHINGTON
英文摘要: Attention-deficit/hyperactivity disorder (ADHD) is the most commonly diagnosed mental disorder of children and adolescents. Although psychostimulants are currently the first-line drugs for ADHD, their highly addictive profile raises great abuse concerns. It is known that psychostimulants' addictiveness is largely attributed to their interaction with dopamine transporter (DAT) and their binding modes in DAT can thus facilitate the understanding of the mechanism underlining drugs' addictiveness. However, no DAT residue able to discriminate ADHD drugs' addictiveness is identified, and the way how different drug structures affect their abuse liability is still elusive. In this study, multiple computational methods were integrated to differentiate binding modes between approved psychostimulants and ADHD drugs of little addictiveness. As a result, variation in energy contribution of 8 residues between addictive and nonaddictive drugs was observed, and a reduction in hydrophobicity of drugs' 2 functional groups was identified as the indicator of drugs' addictiveness. This finding agreed well with the physicochemical properties of 8 officially reported controlled substances. The identified variations in binding mode can shed light on the mechanism underlining drugs' addictiveness, which may thus facilitate the discovery of improved ADHD therapeutics with reduced addictive profile.
关键词: ADHD drug ; psychostimulants ; addictive profile ; abuse potential ; molecular dynamics
作者部门: [Wang, Panpan ; Zhu, Feng] Zhejiang Univ, Coll Pharmaceut Sci, Hangzhou 310058, Zhejiang, Peoples R China ; [Wang, Panpan ; Zhang, Xiaoyu ; Fu, Tingting ; Li, Shuang ; Li, Bo ; Xue, Weiwei ; Zhu, Feng] Chongqing Univ, Sch Pharmaceut Sci, Innovat Drug Res & Bioinformat Grp, Chongqing 401331, Peoples R China ; [Wang, Panpan ; Zhang, Xiaoyu ; Fu, Tingting ; Li, Shuang ; Li, Bo ; Xue, Weiwei ; Zhu, Feng] Chongqing Univ, Collaborat Innovat Ctr Brain 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 ; [Chen, Yuzong] Natl Univ Singapore, Dept Pharm, Bioinformat & Drug Design Grp, Singapore 117543, Singapore
通讯作者: Zhu, F (reprint author), Zhejiang Univ, Coll Pharmaceut Sci, Hangzhou 310058, Zhejiang, Peoples R China. ; Xue, WW ; Zhu, F (reprint author), Chongqing Univ, Collaborat Innovat Ctr Brain Sci, Chongqing 401331, Peoples R China. ; Xue, WW (reprint author), Chongqing Univ, Sch Pharmaceut Sci, Chongqing, Peoples R China.
学科分类: Biochemistry & Molecular Biology; Pharmacology & Pharmacy; Neurosciences & Neurology
文章类型: Article
所属项目编号: National Natural Science Foundation of China [21505009] ; Precision Medicine Project of the National Key Research and Development Plan of China [2016YFC0902200] ; Innovation Project on Industrial Generic Key Technologies of Chongqing [cstc2015zdcy-ztzx120003] ; Fundamental Research Funds for Central Universities [10611CDJXZ238826, CDJZR14468801, CDJKXB14011]
所属项目名称: 国家自然科学基金项目 ; 国家重点研发计划
项目资助者: NSFC ; MOST
语种: 英语
DOI: 10.1021/acschemneuro.7b00173
ISSN号: 1948-7193
WOS记录号: WOS:000404098100032
PM记录号: 28557437
IR记录号: WOS:000404098100032
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内容类型: 期刊论文
URI标识: http://ir.lzu.edu.cn/handle/262010/190173
Appears in Collections:化学化工学院_期刊论文

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作者单位: 16CHEM

Recommended Citation:
Wang, PP,Zhang, XY,Fu, TT,et al. Differentiating Physicochemical Properties between Addictive and Nonaddictive ADHD Drugs Revealed by Molecular Dynamics Simulation Studies[J]. ACS CHEMICAL NEUROSCIENCE,2017,8(6):1416-1428.
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