A density functional theory study on favipiravir drug interaction with BN-doped C60 heterofullerene

Abstract

We have performed to study the possibility of a stable interaction between favipiravir drug molecule and BN-doped C60 (CBN) heterofullerene. The structural, electronic, reactivity and optical properties for the mentioned interactions are examined in detail. Adsorption energies between favipiravir drug and CBN heterofullerene are calculated in the range of −3.41 and −23.95 kcal/mol. The adsorption energy of configuration A is −23.95 kcal/mol means that B–O bonding in configuration A is stronger than that of B–N and C–O in other configurations. The results mean that the O atom of favipiravir interacts strongly with B atom of the heterofullerene. The smallest value of the Eg (0.4 eV) means that charge transfer can easily occur between occupied and unoccupied orbitals of the favipiravir and CBN heterofullerene. The charge transfer from adsorbed the favipiravir to CBN heterofullerene was confirmed by the WBI and FBO analyses. From the absorption peaks obtained UV–visible (UV–vis) spectra indicate that all configurations can absorb in the visible light region. Finally, these results may guide drug delivery systems. © 2021 Elsevier B.V.