Theoretical use of boron nitride nanotubes as a perfect container for anticancer molecules

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.