Investigation of electronic and geometrical structures of glucose coated magnetic nanoparticles and the complexes of these nanoparticles with doxorubicin molecule by quantum chemical methods

In this thesis, we computationally investigated the thermodynamic characteristics and formation mechanism of α-D-glucose coated magnetic Fe3O4 nanoparticles loaded with doxorubicin anticancer drug by employing PM6, DFT-B3LYP and M06-2X quantum chemical methods. Primarily, various iron surfaces are investigated for this aim. After that [Fe10O12]2+ surfaces is founded as the most appropriate iron surface for binding. Glucose coated magnetic nanoparticle is investigated to determine the most stable electronic and geometric surfaces. Carboxymethylation mechanism and hydrazone bond are occurred, respectively for binding of drug to surface. In the last stage, doxorubicin separation from loaded glucose coated iron oxide nanoparticle. According to the results of this study, the [Fe10O12]2+ surfaces was found as the most appropriate iron surface for computational convenience. All of the binding energies of gluconate derivatives to the surface are large negative values by finding PM6, DFT-B3LYP and M06-2X quantum chemical methods. The results of the calculations are revealed that the reaction between gluconate and chloroacetate has one step mechanism passing through a high energy transition state. Hydrazone bond formation reaction has a-two-step mechanism with barriers of 9.3 and 10.2 kcal/mol, respectively by DFT-B3LYP/6-31G(d) method. Lastly, the calculations resulted that the drug separation mechanism has two steps. All of these researches have been applied to reduce side effects of cancer drugs in the body.