Amino acid functionalized boron nitride nanotubes as an effective nanocarriers for Thiotepa anti-cancer drug delivery

In the current study, the targeted drug delivery performance of the cysteine amino acid functionalized carbon nitride nanotubes (f-C₃NNTs) was investigated towards the Thiotepa (TPA) anti-cancer drug through density functional theory (DFT). Also, we carried out calculations on pristine C₃NNTs for the sake of better comparison. The results were demonstrating the exothermic and spontaneous nature of the drug absorption onto the nanocarriers. We observed the strongest interactions in f-C₃NNTs/TPA complexes. Based on the calculations, when the TPA molecule is adsorbed onto f-C₃NNTs, the adsorption distance is shorter, and the adsorption ability and solubility are higher in comparison with its adsorptions onto pristine C₃NNTs. All of these complexes are polar, demonstrating their solubility in the aqueous medium. According to quantum molecular descriptors, the reactivity of nano-carriers of f-C₃NNTs is more compared to that of pristine C₃NNT nano-carriers. Based on the thermodynamic analyses, the interactions between the TPA molecule and f-C₃NNTs are exothermic and spontaneous. Therefore, f-C₃NNTs can be considered a good candidate for the adsorption of the TPA molecule for drug delivery system in nano-medicine.