Unveiling regularities of B12N12-X nanocages as a drug delivery vehicle for the nitrosourea: The influence of periods and groups

Cancer treatment has long been a topic of interest and the use of small molecule targeted drugs has highlighted the potential of nanomaterials as carriers for reducing drug side effects. In this study, we investigated the decoration of various transition metals on B12N12 nanocages as parameters for nitrosourea drug delivery carriers using density functional theory (DFT) and time-dependent DFT (TDDFT) calculations. We examined the electronic properties, topological analysis, electrostatics, and van der Waals (vdW) potential analysis. Our findings revealed a gradual weakening of the interaction between transition metals in same period and B12N12 nanocages, which could affect the adsorption energy of the Nu drug. Quantum theory of atoms in molecules (QTAIM), noncovalent interactions (NCI) and vdW potential analysis unveil that there are weak non-covalent interactions between metals and O atom and the interaction between Nu and B12N12 nanocages plays significant role in drug adsorption. Compared to the free drug, the adsorption of drugs on nano-cages could reduce the HOMO-LUMO energy gap and chemical hardness of the complexes, facilitating electron transfer and indicating activity at the target site. The charge-transfer between drug and B12N12 nanocages can effectively change the adsorption character of drug. Computed results shown that compared with other carriers, BN_Ni and BN_Pt exhibit better performances, which possess moderate recovery times at body temperature. This research evaluates the drug delivery capabilities of transition metal-decorated B12N12 nanocages for nitrosourea (Nu) in gas and aqueous environments, providing a rational perspective for designing novel nitrosourea drug carriers.