Carbon nanocone oxide-mediated controlled interaction to increase Favipiravir's bioavailability: An extensive in silico research
Abstract
Nano cones have several benefits in treating chronic illnesses through targeted and site-specific drug delivery. Density functional theory (DFT) was used in this work to explore the therapeutic potential of carbon nanocone oxide (ONC) as a drug carrier for Favipiravir (FPV) against viral infection. The Frontier Molecular Orbitals (FMOs) defined the bandgap as a decline from 5.52 to 5.36 eV of Favipiravir when interacting with ONC. The molecular electrostatic potential (MEP) surfaces revealed that in the FPV-ONC complex, the Favipiravir acts as nucleophile and ONC as electrophile. The FMOs also calculated quantum chemical parameters in the gas and solvent phases to confirm the correlation between Favipiravir and ONC stabilization energy in complex formation. The density of state and charge deposition analysis showed the charge transfer phenomenon during complex formation. NBO, ELF, NCI, and iso-surfaces were used to identify the charge transfer between Favipiravir and ONC. The excited states were analyzed by plotting the TDM and spectral investigation (Raman, UV-Vis, IR, and NMR) of FPV, ONC, and FPV-ONC. The drug-carrier interaction generated fluorescence quenching in PET, which also gave a pictorial description of the unique excited states from 1 to 10. The results collectively indicate the therapeutic potential of the ONC carrier as a favipiravir carrier for managing viral disease.
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Evidence Hub reads this as a simulation / modelling, done in computer models (in silico), not in people. Its evidence level is 5 of 5 (Very low · case / narrative / animal / in vitro / in silico). Case reports, narrative reviews, and animal, cell or computer-model studies give the weakest evidence for human health.
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