Affinity prediction on A1 adenosine receptor agonists: the chemometric approach.
In this paper, we are presenting a quantitative-structure-activity relationship (QSAR) study performed on 21 selective A(1) adenosine receptor agonists plus the endogenous substrate, adenosine, so as to identify those predictors which play a key role in describing the binding of the ligand with the A(1) receptor. A large number of molecular descriptors plus a calculated receptor-agonist binding energy and atomic charges were taken into account to derive different QSAR models, using different regression techniques. The results obtained both with linear and nonlinear approaches converge to the selection of the same informative parameters, highlighting the correlation of these descriptors with the biological Response. The evaluation 'a priori' of these predictors could therefore represent a useful tool in the screening of large libraries of compounds and in the rational design of new selective agonists.
Fossa
Paola
P
Dipartimento di Scienze Farmaceutiche, Università degli Studi di Genova, Genoa, Italy. fossap@unige.it
Mosti
Luisa
L
Bondavalli
Francesco
F
Schenone
Silvia
S
Ranise
Angelo
A
Casolino
Chiara
C
Forina
Michele
M
D000241:Adenosine / Q000031:analogs & derivatives / Q000494:pharmacology*; D058907:Adenosine A1 Receptor Agonists; D008024:Ligands; D015233:Models, Statistical; D025341:Principal Component Analysis; D011485:Protein Binding; D021281:Quantitative Structure-Activity Relationship
D058907:Adenosine A1 Receptor Agonists; D008024:Ligands; D000241:Adenosine