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ChemMedChem. 2017 Aug 22;12(16):1319-1326. doi: 10.1002/cmdc.201700200. Epub 2017 Jun 30.

Comparison of the Human A2A Adenosine Receptor Recognition by Adenosine and Inosine: New Insight from Supervised Molecular Dynamics Simulations.

Author information

1
Molecular Modeling Section (MMS), Dipartimento di Scienze del Farmaco, University of Padova, Via Marzolo 5, 35131, Padova, Italy.
2
Molecular Medicine Research Institute, 428 Oakmead Parkway, Sunnyvale, CA, 94085, USA.

Abstract

Adenosine deaminase converts adenosine into inosine. In contrast to adenosine, relatively little attention has been paid to the physiological roles of inosine. Nevertheless, recent studies have demonstrated that inosine has neuroprotective, cardioprotective, immunomodulatory, and antidepressive effects. Inosine was recently shown to be a less potent agonist than adenosine at the A2A adenosine receptor. To better depict the differences in the mechanisms of receptor recognition between adenosine and inosine, we carried out supervised molecular dynamics (SuMD) simulations, and the results are analyzed herein.

KEYWORDS:

A2A adenosine receptor; adenosine; inosine; supervised molecular dynamics

PMID:
28517175
DOI:
10.1002/cmdc.201700200
[Indexed for MEDLINE]

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