Abstract
•Application of NC3 carbon-like nanotube as a drug delivery system for 5-aminosalicylic acid anticancer drug is studied.•The solvation energy reveals the solubility of the studied drug in the aqueous medium.•Drug-carrier interaction is weakened in the acidic medium of cancerous tissues.
One of the widespread applications of nano-materials which is currently investigated is in drug delivery vehicles for various anticancer drugs for reducing their serious side effects which is usually done through their transportation into targeted tumor cells. In this study, the performance of a pristine NC3 carbon-like nanotube (NC3NT) was scrutinized as a vehicle to deliver 5-aminosalicylic acid (5-ASA) through density functional theory (DFT) at B3LYP-D3 theory level with 6-31G (d, p) basis set. The adsorption energies (Eads) for the ASA@NC3NT complexes were approximately −18.62 in the gas phase whereas they were approximately 29.73 kcal mol−1 in the water phase. The more negative Ead values in the solvent phase show that the NC3NT has the ability to enhance the solubility of 5-ASA and change the interaction between them in the aqueous phase. Based on fractional and NBO charge transfer analyses, the charge transport from the 5-ASA molecules to the surface of the NC3NT is significant. Moreover, the electronic spectra related to the ASA/NC3NT complexes have a blue shift towards shorter wavelengths of approximately 19 nm based on the ultraviolet–visible analysis. We can conclude, based on our calculations, that the above-mentioned nanotube could be employed as a vehicle for delivering 5-ASA.