Computational study of carboplatin interaction with PEG-functionalized C60 fullerene as a drug carrier using DFT and molecular dynamics simulations

In this research, the interaction of carboplatin with polyethylene glycol (PEG) functionalized iron-encapsulated fullerene (Fe@C₆₀) molecule was investigated using Density Functional Theory (DFT) and molecular dynamics simulations (MD). Our results indicate that the inclusion of PEG enhances the stability of the Fe@C₆₀ molecule, leading to a shift in the formation energy of the structures from approximately - 3.4 to - 4.77 eV/atom in correlation with the quantity of surface polyethylene glycols. Additionally, the electric dipole moment of the Fe@C₆₀ structure increases following the surface modification with PEG molecules, fostering a more efficient interaction with carboplatin. The optical absorption spectrum reveals several peaks within the 200-600 nm range for Fe@C₆₀:PEG. Particularly noteworthy is the impact of the interaction with carboplatin on the optical properties of the structure, providing valuable insights into the assessment of drug adsorption behavior. Furthermore, the adsorption energy computations demonstrate that the complexes formed between Fe@C₆₀ and carboplatin exhibit stability, with physical adsorption energies falling within a range conducive for the loading and release of carboplatin. Detailed analyses, including IR frequencies and molecular dynamics simulations, provide further insights into the structural and dynamic properties of this complex system, shedding light on its potential applications in drug delivery and related fields.