Effect of metal atoms on the electronic properties of metal oxide nanoclusters for use in drug delivery applications: a density functional theory study

To improve drug selectivity toward target cells, one interesting technique for drug delivery is to use nanostructured materials. Recent studies revealed that the fullerene-like nanoclusters can pass through cell walls and transport and release drugs in the target site. In this study, the reactivity, and electronic sensitivity of the Be12O12, Mg12O12, and Zn12O12 nanoclusters were investigated toward hydroxyurea (HU) anticancer drug using density functional theory calculations at gas phase and aqueous solution. Our results show that the electronic properties of Mg12O12 and Zn12O12 nanoclusters are significantly sensitive to the presence of HU and the nanoclusters may be a promising candidate for adsorption of this drug. The results show that all complexes are energetically favourable, especially in the aqueous phase. Also, our ultraviolet–visible results show that the electronic spectra of HU/(MO)12 complexes exhibit a blue shift toward lower wavelengths (higher energies). To go further and gain insight into the binding features of considered (MO)12 nanoclusters with HU drug, the Atoms in Molecules analysis was performed. Our results determine the electrostatic features of the HU/Mg12O12 and HU/Zn12O12 bonding. Consequently, the results demonstrated that the Mg12O12 and Zn12O12 nanoclusters could be used as potential carriers for the delivery of HU drug.