Adsorption behavior of carvedilol drug on delivery systems of pure aluminum nitrite nanotube and its Ni-doping and decorated from the theoretical perspective

By using the density functional B3LYP, the impact of doping and decorating the Ni atom on the carvedilol (CV) drug delivery performance of a Ni-decorated AlN nanotube (Ni@AlNNT) and a pure AlN nanotube (PAlNNT) was investigated. The PAlNNT was not suitable for the drug delivery of CV. Doping and decorating the Ni atom into the structure of AlNNT increased the adsorption energy of CV from -5.3 to -24.3 and -31.6 kcal/mol, respectively, which demonstrated that the sensitivity of the Ni@AlNNT increased more compared to the case of Ag-doping. To examine the solvent effect on the adsorption energy for CV/Ni@AlNNT, which was -29.4 kcal/mol, the polarizable continuum model (PCM) was employed. There was a slight decrease in the sensing response of the AlNNT to CV in the water solvent. Finally, the adsorption capacity and performance of CV increased after doping and decorating the Ni atom, especially after decorating the Ni atom, which made the AlNNT more favorable for the drug delivery of CV.