title: Radial distribution function descriptors: an alternative for predicting A2 A adenosine receptors agonists.
abstract: 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.
authors.affiliation: Department of Organic Chemistry, Vigo University, C.P. 36200, Vigo, Spain. mpgonzalez76@yahoo.es
authors.forename: Maykel Pérez
authors.initials: MP
authors.lastname: González
authors.forename: Carmen
authors.initials: C
authors.lastname: Terán
authors.forename: Marta
authors.initials: M
authors.lastname: Teijeira
authors.forename: Aliuska Morales
authors.initials: AM
authors.lastname: Helguera
mesh_terms: 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
chemical_list: D058908:Adenosine A2 Receptor Agonists; D000241:Adenosine