Abstract
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 (Eg) values that enhanced their electrical conductivity. The current work showed that AlNNTs can be considered suitable candidates for delivering 5-ASA in biological systems.
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