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

Abstract

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.