Abstract
•Application of pristine and f-C3NNTs as a drug delivery system for TPA anticancer drug were investigated.•Thermodynamic properties display spontaneous adsorption process of f-C3NNTs.•The f-C3NNTs could be served as TPA drug delivery materials.
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.