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