中国科学院机构知识库网格
Chinese Academy of Sciences Institutional Repositories Grid
首页 机构 成果 学者
  
  1. CAS IR Grid
  2. 上海药物研究所
  3. 中国科学院上海药物研究所
  4. 神经药理学研究国际科学家工作站
Computer-Aided Drug Discovery and Design Targeting Ion Channels

文献类型：期刊论文

作者Zhang, Qiansen1; Gao, Zhaobing2; Yang, Huaiyu1
刊名CURRENT TOPICS IN MEDICINAL CHEMISTRY
出版日期2016
卷号16期号:16页码:1819-1829
ISSN号1568-0266
关键词Ion channel Drug design Drug discovery Molecular dynamic simulation Allosteric site
DOI10.2174/1568026616666160315142346
文献子类Review
英文摘要Ion channels are widely expressed in living cells and play critical roles in various cellular biological functions. Dysfunctional ion channels can cause a variety of diseases, making ion channels attractive targets for drug discovery. Computational approaches, such as molecular docking and molecular dynamic simulations, provide economic and efficient tools for finding modulators of ion channels and for elucidating the action mechanisms of small molecules. In this review, we focus primarily on four types of ion channels (voltage-gated, ligand-gated, acid-sensing, and virus matrix 2 ion channels). The current advancements in computer-aided drug discovery and design targeting ion channels are summarized. First, ligand-based studies for drug design are briefly outlined. Then, we focus on the structure-based studies targeting pore domains, endogenous binding sites and allosteric sites of ion channels. Moreover, we also review the contribution of computational methods to the field of ligand binding and unbinding pathways of ion channels. Finally, we propose future developments for the field.
WOS关键词INFLUENZA-A VIRUS ; M2 PROTON CHANNEL ; NICOTINIC ACETYLCHOLINE-RECEPTOR ; GATED POTASSIUM CHANNELS ; MOLECULAR-DYNAMICS SIMULATIONS ; X-RAY-STRUCTURE ; VOLTAGE-SENSOR ; BINDING-SITES ; K+ CHANNELS ; CRYSTAL-STRUCTURE
资助项目State Key Program of Basic Research of China[2013CB910604] ; National Natural Science Foundation of China[21422208] ; National Natural Science Foundation of China[81173027] ; External Cooperation Program of BIC, Chinese Academy of Sciences[1536631KYSB20130003]
WOS研究方向Pharmacology & Pharmacy
语种英语
出版者BENTHAM SCIENCE PUBL LTD
WOS记录号WOS:000385529300004
源URL[http://119.78.100.183/handle/2S10ELR8/276195]  
专题神经药理学研究国际科学家工作站
中科院受体结构与功能重点实验室
新药研究国家重点实验室
通讯作者Gao, Zhaobing; Yang, Huaiyu
作者单位1.Chinese Acad Sci, Shanghai Inst Mat Med, Drug Discovery & Design Ctr, State Key Lab Drug Res, 555 Zuchongzhi Rd, Shanghai 201203, Peoples R China;
2.Chinese Acad Sci, Shanghai Inst Mat Med, CAS Key Lab Receptor Res, Shanghai 201203, Peoples R China
推荐引用方式
GB/T 7714		 Zhang, Qiansen,Gao, Zhaobing,Yang, Huaiyu. Computer-Aided Drug Discovery and Design Targeting Ion Channels[J]. CURRENT TOPICS IN MEDICINAL CHEMISTRY,2016,16(16):1819-1829.
APA Zhang, Qiansen,Gao, Zhaobing,&Yang, Huaiyu.(2016).Computer-Aided Drug Discovery and Design Targeting Ion Channels.CURRENT TOPICS IN MEDICINAL CHEMISTRY,16(16),1819-1829.
MLA Zhang, Qiansen,et al."Computer-Aided Drug Discovery and Design Targeting Ion Channels".CURRENT TOPICS IN MEDICINAL CHEMISTRY 16.16(2016):1819-1829.

入库方式： OAI收割

来源：上海药物研究所

浏览0
下载0
收藏0
其他版本

除非特别说明，本系统中所有内容都受版权保护，并保留所有权利。