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

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