Application of aluminum nitride nanotubes as a promising nanocarriers for anticancer drug 5-aminosalicylic acid in drug delivery system

We investigated and discussed the adsorption of the anticancer drug 5-aminosalicylic acid (5-ASA) on the surface of aluminum nitride nano-tubes (AlNNTs) via density functional theory (DFT). The adsorption results using DFT showed the strong interactions of AlNNTs with the carbonyl (–NH₂) group of 5-ASA with a higher adsorption energy of approximately − 31.58 kcal.mol⁻¹, while the interaction of AlNNTs with 5-SAS with its –OH and –CO₂H groups was weak, which is because of the negative energy of adsorption. Additionally, the values of Gibbs free energy showed the spontaneity of the adsorption of 5-ASA on the surfaces of AlNNTs. In addition, the NBO analysis confirmed the charge transport from the σ orbitals of N and H atoms of 5-ASA to the n* orbitals of N and Al atoms of AlNNTs with high energies. The results demonstrate that 5-ASA tends to interact with AlNNTs in a favorable manner. A significant change was observed in the energy levels of the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) during the adsorption of 5-ASA on AlNNTs, thereby decreasing the band gap (E_g) values that enhanced their electrical conductivity. The current work showed that AlNNTs can be considered suitable candidates for delivering 5-ASA in biological systems.