Magnetite Fe₃O₄ surface as an effective drug delivery system for cancer treatment drugs: density functional theory study

In this paper, the magnetite Fe₃O₄ surface was studied as a drug delivery system for the two commercially famous cancer treatment drugs, including Cisplatin and Mercaptopurine, using the density functional theory (DFT) computations. Adsorption properties, magnetic and electronic properties were calculated. Results indicate that the adsorptions are thermodynamically favorable and binding energies were decreased by increasing the concentration of the ligands adsorption on the Fe₃O₄ surface. Our spin-polarized calculations determine that the magnetization of all systems is greater than the pristine magnetite Fe₃O₄ surface witch is vital for drug delivery and magnetic hyperthermia. This study provides a deep understanding of the interaction mechanism at the atomistic scale and proposed that magnetite Fe₃O₄ could be employed as an efficient drug carrier.Communicated by Ramaswamy H. Sarma.