Radial distribution function descriptors: an alternative for predicting A 2 A adenosine receptors agonists

Abstract

The Radial Distribution Function approach has been applied to the study of the A 2 A adenosine receptors agonist effect of 29 adenosine analogues: N 6–arylcarbamoyl, 2-arylalkynyl-N 6–arylcarbamoyl, and N 6–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.