Feasibility of nitride-based nanocages for the targeted delivery of ifosfamide: a DFT exploration

Abstract

Cancer is one of the most serious health issues and the second leading cause of death after heart disease. Targeted delivery of anticancer drugs via nanocages can help overcome the challenges of cancer treatment. With the help of the quantum mechanical DFT approach, this work describes a theoretical investigation of the absorption mechanism of the anticancer drug ifosfamide (C₇H₁₅Cl₂N₂O₂P) in different group III–V nitride-based nanocages, such as B₁₂N₁₂, Al₁₂N₁₂, Ga₁₂N₁₂, and In₁₂N₁₂, to understand the feasibility of nitride-based nanocages for the targeted delivery of the ifosfamide (IFO) drug. Absorption energy analysis reveals that GaNNC exhibits 18.9%, 1.3%, and 0.6% better absorption intensity than BNNC, AlNNC, and InNNC, respectively, toward IFO, which is also supported by the adsorbing distance parameter. The IR spectrum supports the natural formation of the absorbed–absorbent complex as no imaginary frequency was observed. Analysis of different electronic and thermodynamic properties confirms the electronic and thermodynamic suitability of the complexes and supports the previous analyses. Finally, considering all factors such as high structural stability, biocompatibility, greater absorption intensity, along with favorable electronic and thermodynamic stability, Ga₁₂N₁₂ is more suitable than B₁₂N₁₂, Al₁₂N₁₂, and In₁₂N₁₂ nanocages for the targeted delivery of the ifosfamide (C₇H₁₅Cl₂N₂O₂P) anticancer drug.