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Simulation and Comparative Analysis of Different Binding Modes of Non‐nucleoside Agonists at the A 2A Adenosine Receptor
Author(s) -
Dal Ben Diego,
Buccioni Michela,
Lambertucci Catia,
Marucci Gabriella,
Santinelli Claudia,
Spinaci Andrea,
Thomas Ajiroghene,
Volpini Rosaria
Publication year - 2016
Publication title -
molecular informatics
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.481
H-Index - 68
eISSN - 1868-1751
pISSN - 1868-1743
DOI - 10.1002/minf.201501042
Subject(s) - adenosine receptor , agonist , docking (animal) , adenosine , nucleoside , chemistry , receptor , mutagenesis , stereochemistry , computational biology , biochemistry , biology , medicine , mutant , nursing , gene
Non‐nucleoside agonists of adenosine receptors were analysed at the A 2A adenosine receptor to simulate and compare their possible binding modes. The docking studies were performed by using different arrangements of the binding cavity and various docking tools. Mutagenesis results reported in literature were used as reference data for the assessment of the different ligand arrangements observed in this study. The results suggest four possible binding modes, two of which appear compatible with an agonist activity and in agreement with the mutagenesis data. This study provides useful information for the design of new simplified compounds presenting agonist activity at the A 2A adenosine receptor.