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In recent years great interest has emerged in the development of nanocarriers for drug transport. One of the major challenges is to obtain a drug delivery system able to control the drug release profile, transport absorption and distribution, in the view of improving efficacy and safety. Herein, we present theoretical results based on density functional theory (DFT) to determine the best adsorption site for the anticancer ifosfamide molecule in boron nitride nanotubes. For this functionalized system we determine the dependence of the adsorption energy on the displacement of molecules in the outer and inner boron nitride surfaces, together with their local morphological and charge modifications. Quantum simulations show that the most stable physisorption state is located inside the nanotube, with no net charge transfer between each subsystem, and no barrier energy at the nanotube entrance. This demonstrates that chemotherapeutic encapsulation is the most favorable way for ifosfamide to be vectorized.

Full DFT calculations were carried out to study the interactions between single-wall functionalized carbon-based 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.