Fe@(Au/Ag)n (n=1,12,54) core-shell nanoparticles as effective drug delivery vehicles for anti-cancer drugs: The computational study

In this paper, we study magnetic and structural properties of silver and gold-coated iron nanoparticle as novel drug delivery systems for the two commercially famous cancer treatment drugs, using the density functional theory (DFT) computations. Our calculations show that silver and gold-coated iron nanoparticle have magnetization and the magnetic moment of the Fe atom in the Fe@(Ag/Au)(n) core-shells saturated to a value of about 3 mu(B). Thus the Fe@(Ag/Au)(n), core-shells are very promising to be functionalized for targeted drug delivery. Drug adsorption on the Gold coated iron show higher adsorption energy than Fe@Ag-12 core-shell, Also, Mercaptopurine molecules showed higher adsorption energy than the Cisplatin. The Fe@Ag-12 core-shells can deliver the drug into the cells while their properties are not significantly changed in the delivering process. Simulation results also have shown that in the low pH of tissue of a malignant tumor, the drug can be separated from the carrier which indicating the potential delivery vehicle of iron core-shells. Results of the calculations for core-shell structure of iron nanoparticle are very promising in biomedical applications and will contribute to the discovery of its novel applications in nanomedicine. (C) 2019 Elsevier Inc. All rights reserved.