On the potential of all-boron fullerene B40 as a carrier for anti-cancer drug nitrosourea

Abstract

The potential application of all-boron fullerene B40 as a drug carrier for anti-cancer nitrosourea (NU) has been explored by the means of density functional theory (DFT). Our results reveal that the NU drug tends to combine with the corner boron atom of B40 cage via its oxygen and nitrogen atoms with a moderate adsorption energy of −25.18 kcal/mol. Herein, the newly formed B-O and B-N bonds are proved to be strong polar covalent bonds by atoms in molecules (AIM) theory, localized molecular orbital (LMO), and electron localization function (ELF) analyses. A short recovery time of 52 s is predicted for the NU desorption process at 310.15 K, indicating that the desorption of NU from B40 is easy under body temperature. Moreover, it is found that B40 can simultaneously adsorb up to five NU drugs, exhibiting a high loading capacity. Finally, the substituent effect of C, N, Al, and Ga atoms on the drug delivery performance of this B40 nanocage has been considered. Our results not only suggest that B40 has a great potential to be used in drug delivery, but also signify that the substituent effect of foreign atoms can be employed to modulate the drug adsorption performance of B40.