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De novo analysis of receptor binding affinity data of xanthine adenosine receptor antagonists. 1995

A Dalpiaz, and A Gardenghi, and P A Borea
Istituto di Farmacologia, Università di Ferrara, Italy.

The receptor binding affinity data to adenosine A1 and A2 receptors of a wide series of xanthine derivatives have been analyzed by means of the Free-Wilson model. The analysis of the individual group contribution shows, for both A1 and A2 receptors, the primary importance of the presence of bulky substituents at position 8 for an optimum receptor binding. Moreover, considering the different aij contributions of bulky substituents at position 8 for affinity to A1 with respect to A2 receptors, this position appears to be the most important for the synthesis of highly A1 selective xanthine derivatives. Moreover the analysis of group contributions for other substitution positions of the xanthine moiety allows to state that suitable substitutions at positions 3 and 7 could confer some degree of A2 selectivity.

UI MeSH Term Description Entries
D008956 Models, Chemical Theoretical representations that simulate the behavior or activity of chemical processes or phenomena; includes the use of mathematical equations, computers, and other electronic equipment. Chemical Models,Chemical Model,Model, Chemical
D013329 Structure-Activity Relationship The relationship between the chemical structure of a compound and its biological or pharmacological activity. Compounds are often classed together because they have structural characteristics in common including shape, size, stereochemical arrangement, and distribution of functional groups. Relationship, Structure-Activity,Relationships, Structure-Activity,Structure Activity Relationship,Structure-Activity Relationships
D014970 Xanthines Purine bases found in body tissues and fluids and in some plants.
D058915 Purinergic P1 Receptor Antagonists Compounds that bind to and block the stimulation of PURINERGIC P1 RECEPTORS. Adenosine Receptor Antagonist,P1 Purinoceptor Antagonist,Purinergic P1 Receptor Antagonist,Adenosine Receptor Antagonists,P1 Purinoceptor Antagonists,Antagonist, Adenosine Receptor,Antagonist, P1 Purinoceptor,Antagonists, Adenosine Receptor,Antagonists, P1 Purinoceptor,Purinoceptor Antagonist, P1,Purinoceptor Antagonists, P1,Receptor Antagonist, Adenosine,Receptor Antagonists, Adenosine
D018047 Receptors, Purinergic P1 A class of cell surface receptors that prefer ADENOSINE to other endogenous PURINES. Purinergic P1 receptors are widespread in the body including the cardiovascular, respiratory, immune, and nervous systems. There are at least two pharmacologically distinguishable types (A1 and A2, or Ri and Ra). Adenosine Receptors,P1 Purinoceptors,Purinergic P1 Receptors,Receptors, Adenosine,Adenosine Receptor,P1 Purinoceptor,Receptor, Purinergic P1,P1 Receptor, Purinergic,P1 Receptors, Purinergic,Purinergic P1 Receptor,Purinoceptor, P1,Purinoceptors, P1,Receptor, Adenosine

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