A comparative study of the carbon-based nanostructures for the delivery and detection of drug metronidazole

The interactions between the metronidazole molecule and three different carbon-based nanostructures, fullerene (C₆₀), carbon nanotube (CNT), and carbon nanosheet (CNS), were examined using density functional theory (DFT) calculations. The results indicate that C₆₀ attaches metronidazole more stronger than CNT and CNS, and the adsorption energies of metronidazole with C₆₀, CNT, and CNS are decreased after considering the solvent effects. The variation in energy gaps follows the order of CNS > C₆₀ > CNT, indicating that CNS has better sensing performance for metronidazole compared to fullerene and CNT. Both CNT and CNS show a reasonable recovery time at an achievable operating temperature. According to the quantum theory of atoms in molecules (QTAIM) and symmetry-adapted perturbation theory (SAPT), the dispersion component is the primary factor in stabilization, followed by electrostatic interaction. Simulated infrared (IR) and ultraviolet-visible (UV–Vis) spectra provide a basis reference for further structural characterization. This work indicates that carbon-based nanomaterials have potential applications in the delivery and detection of metronidazole.