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. 2008 Aug;35(2):389-96.
doi: 10.1007/s00726-007-0604-2. Epub 2007 Nov 5.

Computational studies of the binding modes of A 2A adenosine receptor antagonists

Y Ye  1 , J Wei, X Dai, Q Gao
Affiliations

Computational studies of the binding modes of A 2A adenosine receptor antagonists

Y Ye et al. Amino Acids. 2008 Aug.

Abstract

A molecular docking study was performed on several structurally diverse A(2A) AR antagonists, including xanthines, and non-xanthine type antagonists to investigate their binding modes with A(2A) adenosine receptor (AR), one of the four subtypes of AR, which is currently of great interest as a target for therapeutic intervention, in particular for Parkinson's disease. The high-affinity binding site was found to be a hydrophobic pocket with the involvement of hydrogen bonding interactions as well as pi-pi stacking interactions with the ligands. The detailed binding modes for both xanthine and non-xanthine type A(2A) antagonists were compared and the essential features were extracted and converted to database searchable queries for virtual screening study of novel A(2A) AR antagonists. Findings from this study are helpful for elucidating the binding pattern of A(2A) AR antagonists and for the design of novel active ligands.

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References

    1. Baraldi PG, Cacciari B, Romagnoli R, Spalluto G, Monopoli A, Ongini E, Varani K, Borea PA. 7-Substituted 5-amino-2-(2-furyl)pyrazolo[4,3-e]-1,2,4-triazolo[1,5-c]pyrimidines as A2A adenosine receptor antagonists: a study on the importance of modifications at the side chain on the activity and solubility. J Med Chem. 2002;45:115–126. doi: 10.1021/jm010924c. - DOI - PubMed
    1. Barbara C, Giorgia P, Giampiero S. Medicinal chemistry of A2A adenosine receptor antagonists. Curr Top Med Chem. 2003;3:403–411. doi: 10.2174/1568026033392183. - DOI - PubMed
    1. Bockaert J, Pin JP. Molecular tinkering of G protein-coupled receptors: an evolutionary success. EMBO J. 1999;18:1723–1729. doi: 10.1093/emboj/18.7.1723. - DOI - PMC - PubMed
    1. Chou KC. Insights from modelling the 3D structure of the extracellular domain of alpha7 nicotinic acetylcholine receptor. Biochem Biophys Res Commun. 2004a;319:433–438. doi: 10.1016/j.bbrc.2004.05.016. - DOI - PubMed
    1. Chou KC. Insights from modelling the tertiary structure of BACE2. J Proteome Res. 2004b;3:1069–1072. doi: 10.1021/pr049905s. - DOI - PubMed

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