In this study, the single and simultaneous interactions of theophylline and flavonoids with human serum albumin (HSA) were studied by multi-spectroscopic and molecular docking approaches. The influences of flavonoids on the binding constant (Kb) and the binding distance (r) of theophylline bind to HSA were determined and the changes of HSA conformation caused by the synergies of theophylline and flavonoids were investigated. Because theophylline, rutin and baicalin are all bond to the same binding site, the competitive bind of theophylline and flavonoids to HSA leads to the reduction of the Ka value of theophylline binding to HSA. The addition of rutin and baicalin can increase the value of r of theophylline binding to HSA, which further confirm the existence of the competitive bind of theophylline and flavonoids to HSA. Additionally, the results of synchronous fluorescence, three-dimensional fluorescence and circular dichroism spectra indicate that the presence of rutin and baicalin can give rise to the further changes of HSA conformation. These results suggest that the intake of flavonoid-rich food and beverages can increase the serum concentrations of theophylline and induce a high incidence of toxic symptom in clinic.
Keywords: Flavonoids; Serum proteins; Theophylline.
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