Adsorption of thiotepa anticancer drugs on the C3N nanotube as promising nanocarriers for drug delivery

This paper focused on the efficiency of carbon nitride nanotubes functionalized with alanine amino acid (f-C3NNTs) in thiotepa (TPA) anti-cancerous drug delivery via density functional theory (DFT). Pristine C3NNTs were incorporated for comparison. TPA was found to spontaneously undergo exothermic adsorption onto the nanostructures. The f-C3NNT/TPA complexes showed the highest interaction strength. The adsorption distance of TPA was found to be smaller, with a greater adsorption capacity and solubility on the f-C3NNT surface than on the pristine C3NNT surface. As they were polar, all the complexes were concluded to be insoluble within an aqueous phase. The quantum molecular descriptors revealed the f-C3NNT nanocarriers to be more reactive than the C3NNT carrier. The drug was found to spontaneously and exothermically interact with f-C3NNT. As a result, f-C3NNT would be promising for TPA adsorption in drug delivery applications.