The roles of gold and platinum decoration and trapping on the B12N12 fullerene in improving the antitumor efficacy of ifosfamide: A DFT and spectroscopic study

Using density functional theory (DFT) calculations, the loading of Ifosfamide (IFO) via it's the phosphoryl (P = O) group onto the surface of Pt@B12N12, Au@B12N12, B12PtN12, and B12AuN12 fullerene like-cages in vacuum and water environments were studied for the analysis. We observed that the trapping of Pt and Au atoms within the B12N12 fullerene-like cages enhances the binding energy during interaction with IFO, compared to when Pt and Au atoms are decorated onto the B12N12 in both vacuum and water phases. The polarity of the IFO/B12AuN12 complex (18.43 Debye) is enhanced compared to the IFO/Au@B12N12 complex (16.67 Debye), which is significant for effective in vivo drug delivery. These changes contributed to a slight enhancement in binding energy observed with the trapping of Pt and Au atoms into the fullerene in a water environment compared to the vacuum environment. Quantum molecular descriptor analysis indicates that the decline in hardness and electrophilicity leads to a decrease in the energy gap, which in turn enhances the polarizability of the electron cloud. The theoretical infrared (IR) spectrum indicates that the vibrational frequency of the P = O group in the drug changes upon interacting with the Pt@B12N12, Au@B12N12, B12PtN12, and B12AuN12 fullerene-like cages, and this change is consistent with the experimental data. The electronic characteristics of Pt@B12N12 as a biosensor are highly responsive to the presence of IFO molecules compared to Au@B12N12, resulting in a significant change in the energy gap of the fullerene-like cage after the adsorption process: 50.26% in the water phase and 114 % in the vacuum phase. These findings suggest that Pt@B12N12 functions as a good electrophile and has the capacity for enhanced drug adsorption and sensitivity.