Radial distribution function descriptors: an alternative for predicting A2 A adenosine receptors agonists

The Radial Distribution Function approach has been applied to the study of the A2 A adenosine receptors agonist effect of 29 adenosine analogues: N6–arylcarbamoyl, 2-arylalkynyl-N6–arylcarbamoyl, and N6–carboxamido derivatives. A model able to describe around 85% of the variance in the experimental activity was developed with the use of the mentioned approach. In contrast, no one of nine different approaches, including the use of Galvez Topological Charges indexes, BCUT, Geometrical, 2D autocorrelations, Topological, Randić Molecular profile, WHIM, 3D-MORSE and GETAWAY descriptors were able to explain more than 78% of the variance in the mentioned property with the same number of variables in the equation. Finally, the model support that the bulkiness and stereoselectivity play an important role in the affinity for this receptor in this kind of compounds.

Graphical abstractThe RDF approach has been applied to the study of the A2A adenosine receptors agonist. A model able to describe around 85% of the variance in the experimental activity was developed. In contrast, no one of nine different approaches were able to explain more than 78% of the variance in the mentioned property.Figure optionsDownload full-size imageDownload as PowerPoint slide