Deganutti Giuseppe, Welihinda Ajith, Moro Stefano
Molecular Modeling Section (MMS), Dipartimento di Scienze del Farmaco, University of Padova, Via Marzolo 5, 35131, Padova, Italy.
Molecular Medicine Research Institute, 428 Oakmead Parkway, Sunnyvale, CA, 94085, USA.
ChemMedChem. 2017 Aug 22;12(16):1319-1326. doi: 10.1002/cmdc.201700200. Epub 2017 Jun 30.
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 A 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.
腺苷脱氨酶将腺苷转化为肌苷。与腺苷相比，人们对肌苷的生理作用关注较少。然而，最近的研究表明，肌苷具有神经保护、心脏保护、免疫调节和抗抑郁作用。最近发现，在A腺苷受体上，肌苷作为激动剂的效力比腺苷低。为了更好地描述腺苷和肌苷在受体识别机制上的差异，我们进行了有监督的分子动力学（SuMD）模拟，并在此分析结果。
