In the present research, the interaction between B12N12 and Zn12O12 nanocages and their Al-doped structures with amantadine antiviral drug were examined by employing density functional theory calculations in the gas phase and water environment. Based on the obtained results from adsorption energies (Eads), amantadine drug prefers to approach via its nitrogen atom to the boron and zinc atoms of B12N12 and Zn12O12. In addition, it was found that drug molecule can be adsorbed chemically on the surfaces of pristine nanocages in both gas phase and water media. Toward improvement in the adsorption of amantadine, one of B and Zn atoms of nanocages was substituted by an aluminum atom which leads to increase in Eads values over Al atom in doped nanocages than that of pristine nanocages. Consequently, among these nanocages, it was suggested that Al-doped B12N12 nanocage was the most favorable carrier for amantadine drug delivery because of its desired adsorption energy and sensing ability of drug.
