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

The potential application of all-boron fullerene B-40 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 B-40 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 B-40 is easy under body temperature. Moreover, it is found that B-40 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 B-40 nanocage has been considered. Our results not only suggest that B-40 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 B-40. (C) 2021 Elsevier B.V. All rights reserved.

Automated summary

The study showed that B-40 fullerene can be an effective drug carrier for anti-cancer nitrosourea, with high loading capacity. The desorption of nitrosourea from B-40 is easy, and the substituent effect of foreign atoms can modulate the drug adsorption performance of B-40.