Insight into the binding mode and the structural features of the pyrimidine derivatives as human A2A adenosine receptor antagonists

BioSystems

Volumn 115, Issue 1, 2014, Pages 13-22

  Zhang, Lihui ^a   Liu, Tianjun ^a   Wang, Xia ^a   Wang, Jinan ^a   Li, Guohui ^b   Li, Yan ^c   Yang, Ling ^d   Wang, Yonghua ^a  

^a NORTHWEST A F UNIVERSITY   (China)

^b INSTITUTE OF GEOLOGY AND GEOPHYSICS   (China)

^c DALIAN UNIVERSITY OF TECHNOLOGY   (China)

^d DALIAN INSTITUTE OF CHEMICAL PHYSICS   (China)

Author keywords

3D QSAR; Molecular docking; Molecular dynamics; Pyrimidine derivatives; Thermodynamic analysis

Indexed keywords

4 [2 [7 AMINO 2 (2 FURYL) 1,2,4 TRIAZOLO[2,3 A][1,3,5]TRIAZIN 5 YLAMINO]ETHYL]PHENOL; ADENOSINE A2 RECEPTOR ANTAGONIST; ASPARAGINE; CAFFEINE; GLUTAMINE; PHENYLALANINE; PYRIMIDINE DERIVATIVE;

AROMATIC HYDROCARBON; BIOCHEMISTRY; CHEMICAL BINDING; DISEASE TREATMENT; MOLECULAR ANALYSIS; NERVOUS SYSTEM DISORDER; THERMODYNAMICS;

ARTICLE; BINDING AFFINITY; CHEMICAL INTERACTION; COMPARATIVE MOLECULAR SIMILARITY INDICES ANALYSIS; CONTROLLED STUDY; ELECTRON; HUMAN; HYDROGEN BOND; MOLECULAR DOCKING; MOLECULAR DYNAMICS; MOLECULAR MECHANICS; MOLECULAR MODEL; PARKINSON DISEASE; POISSON DISTRIBUTION; PROTEIN STRUCTURE; QUANTITATIVE STRUCTURE ACTIVITY RELATION; RECEPTOR BINDING; STATISTICAL SIGNIFICANCE;

3D-QSAR; HUMAN A(2A) ADENOSINE RECEPTOR; MOLECULAR DOCKING; MOLECULAR DYNAMICS; PYRIMIDINE DERIVATIVES; THERMODYNAMIC ANALYSIS;

ADENOSINE A2 RECEPTOR ANTAGONISTS; DRUG DISCOVERY; HUMANS; HYDROGEN BONDING; MODELS, MOLECULAR; MOLECULAR DYNAMICS SIMULATION; PARKINSON DISEASE; PROTEIN BINDING; PYRIMIDINES; QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIP; THERMODYNAMICS;

EID: 84888027977     PISSN: 03032647     EISSN: 18728324     Source Type: Journal    
DOI: 10.1016/j.biosystems.2013.04.003     Document Type: Article

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