Smart drug delivery: a DFT study of C₂₄ fullerene and doped analogs for pyrazinamide.

ABSTRACT: The potential applicability of the C₂₄ nanocage and its boron nitride-doped analogs (C₁₈B₃N₃ and C₁₂B₆N₆) as pyrazinamide (PA) carriers was investigated using density functional theory. Geometry optimization and energy calculations were performed using the B3LYP functional and 6-31G(d) basis set. Besides, dispersion-corrected interaction energies were calculated at CAM (Coulomb attenuated method)-B3LYP/6-31G(d,p) and M06-2X/6-31G(d,p) levels of theory. The adsorption energy (E _ads), enthalpy (ΔH), and Gibbs free energy (ΔG) values for C₂₄-PA, C₁₈B₃N₃-PA, and C₁₂B₆N₆-PA structures were calculated. The molecu

SUBMITTER: Moumivand A 

PROVIDER: S-EPMC11712202 | biostudies-literature | 2025 Feb

REPOSITORIES: biostudies-literature