Selective and potent antagonists for the A2A adenosine receptors have been described recently. The most potent compds. have a triazolo-​pyrimidine structure, whereas 8-​styryl-​xanthines usually possess lower affinity at the A2A receptor. We have examd. the quant. structure activity relationships of 34 triazolo-​pyrimidines using the Comparative Mol. Field Anal. (CoMFA)​. The model developed accounts in a satisfactory manner for the structure-​activity relationships within this series of A2A receptor antagonists (q2 = 0.840, r2 = 0.970) and, consequently, it can be used as a guide in the design of novel analogs with optimized antagonistic activity. The overall predictivity of this model was tested on the published data of a set of external mols. giving acceptable results. The validity of the CoMFA approach as an effective tool for studying the 3D-​QSAR of series of biol. active compds. is confirmed, even if addnl. efforts clearly are needed for trying to extend the models to structurally more varied series of derivs.

Comparative molecular field analysis (CoMFA) of a series of selective adenosine receptor A(2A) antagonists

BARALDI, Pier Giovanni;BOREA, Pier Andrea;CACCIARI, Barbara;
1999

Abstract

Selective and potent antagonists for the A2A adenosine receptors have been described recently. The most potent compds. have a triazolo-​pyrimidine structure, whereas 8-​styryl-​xanthines usually possess lower affinity at the A2A receptor. We have examd. the quant. structure activity relationships of 34 triazolo-​pyrimidines using the Comparative Mol. Field Anal. (CoMFA)​. The model developed accounts in a satisfactory manner for the structure-​activity relationships within this series of A2A receptor antagonists (q2 = 0.840, r2 = 0.970) and, consequently, it can be used as a guide in the design of novel analogs with optimized antagonistic activity. The overall predictivity of this model was tested on the published data of a set of external mols. giving acceptable results. The validity of the CoMFA approach as an effective tool for studying the 3D-​QSAR of series of biol. active compds. is confirmed, even if addnl. efforts clearly are needed for trying to extend the models to structurally more varied series of derivs.
1999
Baraldi, Pier Giovanni; Borea, Pier Andrea; Bergonzoni, M; Cacciari, Barbara; Ongini, E; Recanatini, M; Spalluto, G.
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11392/1198434
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