Investigation and comparison of the performance of doped carbon nanotubes in adsorption and delivery of the anticancer drug Lomustine

By developing nanotechnology, nanocarriers, for example, carbon nanotubes (SWCNTs), can be used as a suitable tool for targeted drug delivery. In this study, the physical chemistry properties of the interaction of the anti-cancer drug Lomustine with carbon nanotube (5,0) zigzag doped with iron or chromium atoms have been investigated. In the first step, the adsorption features, which is a key factor in the drug delivery system, has investigated to measure the efficiency of carbon nanotubes (5,0). In this regard, the density functional theory (DFT) method has used and the calculations have performed at the B3LYP/6-311G (d, p) theoretical level. To achieve the desired aim in this study, structural parameters such as adsorption energy, dipole moment, density of state plots, energy gap and the energies of molecular orbitals have calculated and studied. The results have shown that the orbital energy level was significantly decreased by adsorption of the drug on nanotubes doped with iron or chromium atoms. Other properties of this interaction such as chemical potential, chemical hardness and softness, and electrophilicity, also change significantly.