A combined experimental and DFT study of metal core/indocyanine green shell hybrid nanoparticles

Indocyanine green (ICG) is the FDA-approved fluorescent dye used for in vivo medical imaging, diagnostics, and photothermal therapy. However, this dye is easily degradable in the human vascular system, and therefore its stabilization is preferable. In this work, ICG molecules were stabilized by their adsorption on the surface of the L-methionine-capped Ag and Au nanoparticles (Ag and Au @LM NPs) in aqueous colloidal dispersions. The result is the formation of hybrid metal core/ICG shell NPs in colloidal dispersions. Additionally, colloidal dispersions were stabilized, indicating a double effect of ICG adsorption. The obtained hybrid NPs were studied experimentally (UV-Vis spectrophotometry, HRTEM, DLS, FTIR) and theoretically (DFT calculations). HRTEM revealed that the interplanar spacing between adjacent planes of NPs decreases after the dye adsorption. The results obtained from the DFT study confirmed the formation of a covalent bond between the oxygen from ICG dye SO₃^- group and metal NPs. Considering the characteristics of both components of the NPs/ICG hybrid system, the authors assume that this hybrid system can exhibit the synergistic effect that could lead to more successful theranostic treatment of cancer in nanomedicine.