Favipiravir attachment to a conical nanocarbon: DFT assessments of the drug delivery approach

Abstract

Density functional theory (DFT) quantum calculations were performed to investigate attachment of favipiravir (FAV) to a conical nanocarbon (FCN) for assessments of the drug delivery approach. The continuous negative impacts of COVID-19 made an urgent of performing further investigations on developing its medication processes, in which FAV has been one of proposed drugs of medication of COVID-19. To this aim, the attachment of FAV to FCN was investigated in this work for showing benefits of such FAV@FCN complex formations. The apex of conical nanocarbon was doped by an iron atom to make an active site of interactions, in which three configurations of FAV versus FCN were obtained with different levels of strength and electronic features. In this regard, details of interactions were examined by the quantum theory of atoms in molecules (QTAIM). As a consequence, the investigated models of FAV@FCN could be proposed for drug delivery purposes.