Investigating the drug carrying ability of Al and Ga doped B12N12 nanocages for 5-fluorouracil based on DFT

Abstract

In order to improve the therapeutic efficacy and enhance targeted delivery of the 5-fluorouracil (5Fu) anticancer drug, a kind of potential carrier MB11N12 (M = B, Al, Ga) nanocage was designed. Density functional theory was used to evaluate the adsorption potential of raw and Al and Ca doped nanocages for the 5Fu anticancer drug. Studies on adsorption energy, dipole moment and quantum molecular descriptors show that doping can improve the drug loading capacity of nanocages. The density of states (DOS) and natural bonding orbital (NBO) studies have shown that a charge flows from nanocages to drugs, with drugs acting as charge acceptors and nanocages acting as charge donors. The interaction between drugs and nanocages was further studied using atoms in molecule (AIM) and interaction region indicator (IRI) analyses. The results showed that the drugs were mainly adsorbed on nanocages by hydrogen bonds, and this weak interaction enabled the effective release of the drugs from nanocages. In addition, doping makes the interactions between drugs and nanocages stronger and the adsorption performance better. These results indicate that B12N12 nanocages doped with Al and Ga can be used as potential carriers for the 5Fu anticancer drug. In conclusion, the results of this study can provide new ideas for the development of B12N12 nanocages as carriers for the 5Fu anticancer drug, and suggest researchers to consider these new systems for the development of carrier materials.