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.
González
Maykel Pérez
MP
Department of Organic Chemistry, Vigo University, C.P. 36200, Vigo, Spain. mpgonzalez76@yahoo.es
Terán
Carmen
C
Teijeira
Marta
M
Helguera
Aliuska Morales
AM
D000241:Adenosine / Q000031:analogs & derivatives*; D058908:Adenosine A2 Receptor Agonists; D000818:Animals; D001921:Brain / Q000378:metabolism; D008958:Models, Molecular; D008962:Models, Theoretical; D021281:Quantitative Structure-Activity Relationship; D051381:Rats
D058908:Adenosine A2 Receptor Agonists; D000241:Adenosine