Search for new antagonist ligands for adenosine receptors from QSAR point of view. How close are we?

• Published in: Medicinal research reviews Vol. 28; no. 3; pp. 329 - 371
• Main Authors: González, Maykel Pérez, Terán, Carmen, Teijeira, Marta
• Format: Journal Article
• Language: English
• Published: Hoboken Wiley Subscription Services, Inc., A Wiley Company 01-05-2008
• Subjects: Acetamides - chemistry; Acetamides - pharmacology; Adenosine - chemistry; Adenosine - metabolism; adenosine receptors; Animals; antagonists; Computer-Aided Design; Drug Design; Echinocandins - chemistry; Echinocandins - pharmacology; Flavanones - chemistry; Flavanones - pharmacology; Humans; Ligands; Lipopeptides; Lipoproteins - chemistry; Lipoproteins - pharmacology; Models, Molecular; molecular descriptors; Molecular Structure; Purinergic P1 Receptor Antagonists; Purines - chemistry; Purines - pharmacology; Pyrazoles - chemistry; Pyrazoles - pharmacology; Pyrimidines - chemistry; Pyrimidines - pharmacology; QSAR; Quantitative Structure-Activity Relationship; Receptors, Purinergic P1 - chemistry; Receptors, Purinergic P1 - metabolism; statistical techniques; Thiazoles - chemistry; Thiazoles - pharmacology; Xanthines - chemistry; Xanthines - pharmacology
• ISSN: 0198-6325; 1098-1128
• DOI: 10.1002/med.20108

In view of the large libraries of nucleoside analogues that are now being handled in organic synthesis, the identification of drug biological activity is advisable prior to synthesis and this can be achieved by employing predictive biological property methods. In this sense, Quantitative Structure–Activity Relationships (QSAR) or docking approaches have emerged as promising tools. Although a large number of in silico approaches have been described in the literature for the prediction of different biological activities, the use of QSAR applications to develop adenosine receptor (AR) antagonists is not common as for the case of the antibiotics and anticancer compounds for instance. The intention of this review is to summarize the present knowledge concerning computational predictions of new molecules as adenosine receptor antagonists. © 2007 Wiley‐Periodicals, Inc. Med Res Rev, 28, No. 3, 329–371, 2008