Semisynthetic Theophylline Analogues as Potent Diuretics: An Integrated in vivo and Molecular Docking Study

Ten 7-substıtuted theophylline derivatives were synthesized by the reactions with aryalkyl compounds substituents in acetone in the presence of anhydrous potassium carbonate under reflux. The prepared compounds were identified by various spectroscopic methods. The Evaluated of the diuretic effect in comparison with theophylline was conducted using mice as experimental animal model. Compounds 1-4, 7 and 9 showed little diuretic activities (0.72–1.00). However, compounds 5, 6 and 8 showed moderate diuretic activities (>1.00–1.5) in mice. Compound 10 showed a stronger diuretic activity (1.68) than theophylline (1.00). Molecular docking study against three human targets namely AR-A1, CA-II, and UT-B indicated that 10 showed the highest binding affinity to the three investigated targets which explain its high diuretic activity obtained from the in vivo study.