Smart implementation of novel advanced nanocarriers such as functionalized C 24 and B 12N 12 nanocages is used supplement for antiviral activity 5-Fluoro-2-hydroxypyrazine-3-carboxamide (Favipiravir; Avigan; T-705), as treatment of COVID-19. The interaction energies of Favipiravir with perfect (B 12N 12 and C 24) and doped (BC 23 and CB 11N 12) nanocages were studied at temperatures equal to 310.15 K and 298.15 K using DFT. Our results have shown that the interaction of the Favipiravir (C [Private characterE00C ] O group) with BC 23 and CB 11N 12 is more favorable than with the C 24 and B 12N 12 nanocages in the gas and aqueous environments.
Additionally, the natural bond orbital, the highest occupied molecular orbital (HOMO), the lowest unoccupied molecular orbital (LUMO), energy gap, chemical reactivity, molecular electrostatic potential, and thermodynamic parameters of the optimized structure have been examined. Furthermore, the UV–Vis and infrared spectroscopy have been evaluated for the investigation of the molecular orbitals Participated in the absorption spectrum of the Favipiravir before and after the interaction with the C 24, BC 23, B 12N 12, and CB 11N 12, sites at maximum wavelength utilizing the time-dependent density functional theory (TD-B3LYP and TD-CAM-B3LYP). The intermolecular interactions have been analyzed by non-covalent interactions (NCI) and also, the electron localization function (ELF) is discussed.