EXPLORING THE MECHANISMS OF CARBON DOTIBUPROFEN INTERACTION FOR DRUG DELIVERY APPLICATIONS: AN INTEGRATED EXPERIMENTAL AND THEORETICAL INVESTIGATION

Carbon dots (CDs) are zero-dimensional nanomaterials used for drug delivery applications due to their biocompatibility and tunable surface properties. In this study, the interaction between CD and ibuprofen (IBU) was thoroughly investigated using FTIR and UV-Vis spectroscopy, combining experimental data with density functional theory (DFT) calculations. Additionally, intrinsic bond strength and independent gradient model (IGM) analysis revealed the strength of the hydrogen bond. Furthermore, frontier molecular orbital (FMO) analysis was conducted to explore the electronic properties and reactivity of the complex, while molecular electrostatic potential (MEP) mapping highlighted the potential interaction sites. Natural bond orbital (NBO) analysis offered insights into charge transfer and stabilization energy, while the Hartree-Fock method with London dispersion corrections (HFLD) was performed to investigate the interaction energy. These findings offer valuable insights for the development of customizable and efficient carbon dot-based drug delivery systems