QSAR study on a novel series of 8-azaadenine analogues proposed as A1 adenosine receptor antagonists

8-Azaadenines have been recently proposed as a novel promising class of adenosine A1 receptor antagonists. A QSAR study on 45 derivatives, synthesized in our laboratory as antagonists for A1 receptor, is described here. The use of the CODESSA program allowed obtaining a quite simple equation capable...

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Bibliographic Details
Published in:European journal of medicinal chemistry 2008, Vol.43 (1), p.114-121
Main Authors: MASSARELLI, Ilaria, COI, Alessio, PIETRA, Daniele, AHMAD NOFAL, Fatena, BIAGI, Giuliana, GIORGI, Irene, LEONARDI, Michele, FIAMINGO, Francesca, MARIA BIANUCCI, Anna
Format: Article
Language:English
Subjects:
Adenine - analogs & derivatives
Adenine - chemistry
Adenine - metabolism
Adenine - pharmacology
Adenosine A1 Receptor Antagonists
Biological and medical sciences
Drug Design
Kinetics
Ligands
Medical sciences
Neuropharmacology
Neurotransmitters. Neurotransmission. Receptors
Peptidergic system (neuropeptide, opioid peptide, opiates...). Adenosinergic and purinergic systems
Pharmacology. Drug treatments
Quantitative Structure-Activity Relationship
Receptor, Adenosine A1 - metabolism
Reproducibility of Results
Software
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Summary:8-Azaadenines have been recently proposed as a novel promising class of adenosine A1 receptor antagonists. A QSAR study on 45 derivatives, synthesized in our laboratory as antagonists for A1 receptor, is described here. The use of the CODESSA program allowed obtaining a quite simple equation capable of correlating the structural features of these ligands to their activity toward A1 receptor. The model was investigated for reliability and stability by using statistical analysis criteria stricter than usual. Particular care was put in defining the chemical space where the model gave reliable predictions. The model allowed the identification of relevant structural features required for the interaction with the A1 receptor, enabling the prediction of activity of molecules belonging to focused virtual libraries.
ISSN:0223-5234
1768-3254
DOI:10.1016/j.ejmech.2007.02.009