Computer-Aided Drug Discovery and Design Targeting Ion Channels

doi:10.2174/1568026616666160315142346

CORC > 上海药物研究所 > 中国科学院上海药物研究所 > 神经药理学研究国际科学家工作站

	Computer-Aided Drug Discovery and Design Targeting Ion Channels
	Zhang, Qiansen 1; Gao, Zhaobing2 ; Yang, Huaiyu 1
刊名	CURRENT TOPICS IN MEDICINAL CHEMISTRY
	2016
卷号	16 期号:16 页码:1819-1829
关键词	Ion channel Drug design Drug discovery Molecular dynamic simulation Allosteric site
ISSN号	1568-0266
DOI	10.2174/1568026616666160315142346
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.
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
WOS研究方向	Pharmacology & Pharmacy
语种	英语
出版者	BENTHAM SCIENCE PUBL LTD
WOS记录号	WOS:000385529300004
内容类型	期刊论文
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.