Recent Trends and Applications of Molecular Modeling in GPCR-Ligand Recognition and Structure-Based Drug Design

doi:10.3390/ijms19072105

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	Recent Trends and Applications of Molecular Modeling in GPCR-Ligand Recognition and Structure-Based Drug Design
	Yuan, Xiaojing 1,2; Xu, Yechun1,2
刊名	INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
	2018-07
卷号	19 期号:7
关键词	GPCR receptor-ligand recognition drug design molecular modeling molecular dynamics docking binding affinity binding pathway
ISSN号	1422-0067
DOI	10.3390/ijms19072105
文献子类	Review
英文摘要	G protein-coupled receptors represent the largest family of human membrane proteins and are modulated by a variety of drugs and endogenous ligands. Molecular modeling techniques, especially enhanced sampling methods, have provided significant insight into the mechanism of GPCR-ligand recognition. Notably, the crucial role of the membrane in the ligand-receptor association process has earned much attention. Additionally, docking, together with more accurate free energy calculation methods, is playing an important role in the design of novel compounds targeting GPCRs. Here, we summarize the recent progress in the computational studies focusing on the above issues. In the future, with continuous improvement in both computational hardware and algorithms, molecular modeling would serve as an indispensable tool in a wider scope of the research concerning GPCR-ligand recognition as well as drug design targeting GPCRs.
资助项目	National Key R&D Program of China[2017YFB0202604] ; National Key R&D Program of China[2016YFA0502301] ; National Natural Science Foundation of China[81661148046]
WOS关键词	PROTEIN-COUPLED RECEPTOR ; STRUCTURE-BASED DISCOVERY ; A(2A) ADENOSINE RECEPTOR ; FREE-ENERGY PERTURBATION ; IN-SILICO ; DYNAMICS SIMULATIONS ; ALLOSTERIC MODULATORS ; BINDING AFFINITIES ; CONTINUUM SOLVENT ; OPIOID RECEPTOR
WOS研究方向	Biochemistry & Molecular Biology ; Chemistry
语种	英语
出版者	MDPI
WOS记录号	WOS:000442807400284
内容类型	期刊论文
源URL	[http://119.78.100.183/handle/2S10ELR8/279670]
专题	药物发现与设计中心
通讯作者	Xu, Yechun
作者单位	1.Univ Chinese Acad Sci, Sch Pharm, Beijing 100049, Peoples R China 2.Chinese Acad Sci, CAS Key Lab Receptor Res, Drug Discovery & Design Ctr, Shanghai Inst Mat Med, Shanghai 201203, Peoples R China;
推荐引用方式 GB/T 7714	Yuan, Xiaojing,Xu, Yechun. Recent Trends and Applications of Molecular Modeling in GPCR-Ligand Recognition and Structure-Based Drug Design[J]. INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES,2018,19(7).
APA	Yuan, Xiaojing,&Xu, Yechun.(2018).Recent Trends and Applications of Molecular Modeling in GPCR-Ligand Recognition and Structure-Based Drug Design.INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES,19(7).
MLA	Yuan, Xiaojing,et al."Recent Trends and Applications of Molecular Modeling in GPCR-Ligand Recognition and Structure-Based Drug Design".INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES 19.7(2018).