CoMFA Study on Adenosine A2A Receptor Agonists

✍ Scribed by Doytchinova, Irini ;Valkova, Iva ;Natcheva, Roumiana

• Publisher: John Wiley and Sons
• Year: 2001
• Tongue: English
• Weight: 205 KB
• Volume: 20
• Category: Article
• ISSN: 1611-020X
• DOI: 10.1002/1521-3838(200107)20:2<124::aid-qsar124>3.0.co;2-v

✦ Synopsis

A step-wise CoMFA-based procedure was applied to a series of 51 C2-oxyadenosines in order to select the most predictive conformation for binding to A 2A adenosine receptor. The highest correlation and predictive power was found for conformers with the side chain at the 2position oriented in the direction opposite to the exocyclic amino group on the adenine ring (torsion N1C2OR ¼ 120 ) and fully extended. The interaction of ligand and receptor is under steric and electrostatic control. The steric contribution is of greater importance for the predictivity than the electrostatic one. Hydrophobicity of the compounds investigated does not affect significantly either the affinity to A 2A adenosine receptor, nor the predictivity of the models.