Theoretical Study of the Interaction Between Favipiravir and Fluorinated Boron Nitride Fullerene

Abstract

The effect of fluorination of boron nitride fullerene B₁₂N₁₂ on its activity towards the favipiravir molecule (a drug against the COVID-19 virus) is studied by the density functional theory. Two types of fullerene fluorination are considered: external doping with the formation of the B₁₂N₁₂F₂ structure and endohedral doping with the formation of the F^–@B₁₂N₁₂ complex. It is shown that fluorinated clusters can attach favipiravir by the same mechanism as initial fullerene. It is found that the interaction between the drug and the endohedral complex is too weak, while external doping by fluorine increases the binding energy between the cluster and the drug.