Installation of Doxorubicin drug on graphene oxide nano system and in-silico study on Topoisomerase II enzyme.

In order to investigate the Doxorubicin drug on a graphene oxide substrate, on 10/8/2016, graphene oxide was initially prepared from graphite using the modified Hummers method. After preparing the graphene carrier, loading of the Doxorubicin drug was carried out by ultrasonic irradiation, and ultimately, the desired drug was immobilized on the graphene oxide substrate. Subsequently, various properties of the immobilized drug, such as FT-IR analysis, SEM, and X-ray diffraction pattern, were examined. Furthermore, the present study aimed to investigate the in-silico effects of this drug's activity on macromolecule and topoisomerase 2 enzyme under in-silico conditions, which was conducted through a docking study in this regard to complement the experimental results. To prepare the relevant substrate, the appropriate graphite was obtained from Sigma-Aldrich company. Additionally, for immobilizing the respective drug, concentrated sulfuric acid with a purity of 98%, sodium nitrate (NaNO3), sodium sulfate (Na2SO4), potassium permanganate (KMnO4), and 30% hydrogen peroxide (H2O2) were used. Doxorubicin hydrochloride drug was also used as the standard for this purpose. Furthermore, Fourier-transform infrared spectroscopy, D8 ADVANCE X-ray diffractometer with CuKɑ radiation, and field emission scanning electron microscopy were used to investigate the relevant properties. Finally, for in-silico docking studies, the composition was performed using Discovery Studio and AutoDock software. Fifty clusters were considered for the desired combination, among which 40 main clusters had the best energy state of -2.9. Additionally, the values of free energy, internal energy, and entropy at 298.15 Kelvin were as follows: I