Comparison of the Human A2AAdenosine Receptor Recognition by Adenosine and Inosine: New Insight from Supervised Molecular Dynamics Simulations

G. Deganutti, A. Welihinda, S. Moro

Research output: Contribution to journalArticle

15 Citations (Scopus)

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.
Original languageEnglish
Pages (from-to)1319-1326
Number of pages8
JournalChemMedChem
Volume12
Issue number16
Early online date30 Jun 2017
DOIs
Publication statusPublished - 22 Aug 2017
Externally publishedYes

Bibliographical note

Free access via journal website

Keywords

  • A2A adenosine receptor
  • adenosine
  • inosine
  • supervised molecular dynamics

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