Metal oxide nanoclusters as drug delivery systems for an anticancer drug: a theoretical study

In this study, the reactivity and electronic sensitivity of the Be12O12, Mg12O12, and Zn12O12 nanoclusters were investigated for 6-thioguanine (TG) anticancer drug using density functional theory calculations at the gas phase and aqueous solution. Our results show that the electronic properties of Mg12O12 and Zn12O12 nanoclusters are significantly sensitive to the presence of TG 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 TG/(MO)(12) complexes exhibit a blue shift toward lower wavelengths (higher energies). In order to go further and gain insight into the binding features of considered (MO)(12) nanoclusters with TG drug, the Atoms in Molecules analysis was performed. Consequently, the results demonstrated that the Mg12O12 and Zn12O12 nanoclusters could be used as potential carriers for the delivery of TG drug. The results represented that the Mg12O12 and Zn12O12 nanoclusters could be used as potential carriers for delivery of 6-thioguanine drug in the nanomedicine domain.