Abstract
Nanosheets (CC-BC3-C3N) as a carrier for favipiravir drug.
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•The present study evaluated favipiravir drug adsorption onto bare graphene, NC3, and BC3 nanosheets.•QTAIM analysis was carried out to examine the intermolecular interactions of the complexes.•The findings demonstrated the potential of the graphene-like BC3 flake to be employed for drug delivery purposes.
Two-dimensional nanostructures have recently been of great interest to researchers in drug delivery applications. Researchers developed two-dimensional NC3 and BC3 flake layers. The present work evaluates the drug delivery potential of pristine graphene and these two flakes through density functional theory (DFT) PBE/6-311+G (2d, p) mainly to measure their interactions with favipiravir drug. The results demonstrated that the aqueous phase had greater negative adsorption energy values. This indicated that these two flakes could undergo solubility improvement and be modified in drug interaction within the solvent phase. Moreover, the ultraviolent-visible (UV–vis) spectra results revealed a blue shift in the electronic spectral of the complexes to lower wavelengths. To further understand the binding characteristics of these systems with favipiravir (FP), the present study used atoms-in-molecules (AIM) analysis. The electrostatic properties of the bonding of BC3 flake and FP were determined. Finally, the graphene-like BC3 flake was found to be capable of serving as a promising carrier to deliver the FP drug.