Comparison of delivery and sensing properties of graphene and graphene-like nanomaterials for favipiravir

Graphene (PG) and graphene-like (BN, BC₃, NC₃ and SiC₃) nanomaterials have received widespread attention in the fields of drug delivery and biosensing with encouraging results. However, the origin and differences of their outstanding performance are not yet clear. Herein, the electronic, reactivity and optical properties of favipiravir (FPV) on the PG, BN and XC₃ (X = B, N, Si) were carefully studied and discussed from a theoretical perspective. The analysis of the adsorption energy indicates that the B, N and Si atoms of graphene-like nanosheets are more reactive toward the FPV molecule. ELF, IGMH and QTAIM analysis further demonstrate that there are non-covalent interactions for all adsorption systems, except for NC₃/FPV complex, which contains fewer partially covalent characters. Moreover, the adsorption energy of protonated NC₃/FPV complex decreases, which is beneficial for the release of the FPV drug to the target site. Interestingly, NC₃ also exhibits the ideal recovery time and sensing response to FPV drug. These results suggest that NC₃ may act as superior biosensor material and drug delivery candidate for FPV drug. By comparing the delivery and sensing properties, this research offers new insights into promoting the application of graphene-like materials in the medical engineering.