Interaction of Theophylline with DNA and BSA :Theoretical Study

The aim of this work is to examine the interaction of theophylline with DNA and BSA, theoretically. For this purpose, the binding mode and intermolecular interaction of the theophylline were performed‎ by Auto Dock Vina‎. The structure of theophylline was optimized using M06-2X method and 6-311+g (d,p) basis set in the Gaussian 09 package, before starting molecular docking. Then the energy of nine poses theophyline that docked with DNA and BSA were obtained from molecular docking. Also, the highest free binding energy, active site and binding constant were investigated for both DNA and BSA. The binding constant (Kb) ‎2.6 * 10 4 and 1.1 * 10 4 were obtained for DNA and BSA, respectively. The ‎results show that the affinity of theophylline with DNA is more than BSA.‎