Theoretical study of the interaction between carbon nanotubes and carboplatin anticancer molecules

Full DFT calculations were carried out to study the interactions between single-wall functionalized carbonbased metallic nanotubes (CNTs) and carboplatin anticancer drugs. The geometry of the CNT-carboplatin was optimized considering different molecular configurations on inner and outer surfaces of the nanotubes. Simulation results show that the most stable physisorption state for molecules is to be located inside the nanotubes in a parallel configuration. Furthermore, we demonstrated that the molecular physisorption was reinforced as soon as the number of encapsulated carboplatin molecules increased, leading to a favored state where the nanovector is filled by the drug. Moreover, all theoretical results show that the therapeutic agent is not affected when it is attached onto CNTs.