QSAR Studies of Novel 1-and 8-Substituted-3-Furfuryl Xanthines: An Adenosine Receptor Antagonist

Adenosine modulates many important physiological functions, that affect the cardiovascular, renal, immune and central nervous systems. The receptors modulate the activity of adenylate cyclase either by stimulation (A2A and A2B) or inhibition (A1 and A3) of the activity. Quantitative structure activity relationship (QSAR) study for a series of 1and 8-substituted xanthine derivatives as adenosine receptor (A_2A and A_2B) antagonist was performed. The QSAR models were developed using series of compounds against A_2A and A_2B antagonistic activity. The statistical quality of QSAR models was assessed by statistical parameters r², r²cv (cross validated r²) and r² pred (predictive r²).