title: Latest QSAR study of adenosine Α₂Β receptor affinity of xanthines and deazaxanthines.
abstract: Adenosine, a widespread and endogenous nucleoside that acts as a powerful neuromodulator in the nervous system, is a promising therapeutic target in a wide range of conditions. The structural similarity between xanthine derivatives and neurotransmitter adenosine has led to the derivatives of the heterocyclic ring being among the most abundant chemical classes of ligand antagonists of adenosine receptor subtypes. Small changes in the xanthine scaffold have resulted in a wide array of adenosine receptor antagonists. In this work, we developed a QSAR model for the [Formula: see text] subtype, which is, as yet, not well characterized, with two purposes in mind: to predict adenosine [Formula: see text] antagonist activity and to offer a substructural interpretation of this group of xanthines. The QSAR model provided good classifications of both the test and external sets. In addition, most of the contributions to adenosine [Formula: see text] receptor affinity derived by subfragmentation of the molecules in the training set agree with the relationships observed in the literature. These two factors mean that this QSAR ensemble could be used as a model to predict future adenosine [Formula: see text] antagonist candidates.
authors.affiliation: Bioinformatics and High Performance Computing Research Group, Computer Science Department, Universidad Católica de Murcia, 30107, Guadalupe, Murcia, Spain. Aperez@ucam.edu.|Departamento de Tecnología de la Alimentación y Nutrición, Universidad Católica de Murcia, 30107, Guadalupe, Murcia, Spain. Aperez@ucam.edu.
authors.forename: Alfonso
authors.initials: A
authors.lastname: Pérez-Garrido
authors.affiliation: Departamento de Química Orgánica, Universidad de Vigo, 36320, Vigo, Pontevedra, Spain.|Instituto de Investigación Biomédica (IVIB), Universidade de Vigo, Vigo, Spain.
authors.forename: Virginia
authors.initials: V
authors.lastname: Rivero-Buceta
authors.affiliation: Computing Technology Department, University of Alicante, Ap. 99, E03080, Alicante, Spain.
authors.forename: Gaspar
authors.initials: G
authors.lastname: Cano
authors.affiliation: Bioinformatics Centre, Biotech Park, Sector G. Janpakipuram, Lucknow, 226021, India.
authors.forename: Sanjay
authors.initials: S
authors.lastname: Kumar
authors.affiliation: Bioinformatics and High Performance Computing Research Group, Computer Science Department, Universidad Católica de Murcia, 30107, Guadalupe, Murcia, Spain.
authors.forename: Horacio
authors.initials: H
authors.lastname: Pérez-Sánchez
authors.affiliation: Departamento de Química Orgánica, Universidad de Vigo, 36320, Vigo, Pontevedra, Spain.|Instituto de Investigación Biomédica (IVIB), Universidade de Vigo, Vigo, Spain.
authors.forename: Marta Teijeira
authors.initials: MT
authors.lastname: Bautista
mesh_terms: D058917:Adenosine A2 Receptor Antagonists / Q000737:chemistry* / Q000494:pharmacology; D015195:Drug Design; D006801:Humans; D015394:Molecular Structure; D021281:Quantitative Structure-Activity Relationship; D014970:Xanthines / Q000737:chemistry* / Q000494:pharmacology
chemical_list: D058917:Adenosine A2 Receptor Antagonists; D014970:Xanthines
keywords: Adenosine; Antagonist; Ensemble; QSAR; Xanthine