Ab Initio Insight into the Interaction of Metal-Decorated Fluorinated Carbon Fullerenes with Anti-COVID Drugs

Abstract

We theoretically investigated the adsorption of two common anti-COVID drugs, favipiravir and chloroquine, on fluorinated C60 fullerene, decorated with metal ions Cr3+, Fe2+, Fe3+, Ni2+. We focused on the effect of fluoridation on the interaction of fullerene with metal ions and drugs in an aqueous solution. We considered three model systems, C60, C60F2 and C60F48, and represented pristine, low-fluorinated and high-fluorinated fullerenes, respectively. Adsorption energies, deformation of fullerene and drug molecules, frontier molecular orbitals and vibrational spectra were investigated in detail. We found that different drugs and different ions interacted differently with fluorinated fullerenes. Cr3+ and Fe2+ ions lead to the defluorination of low-fluorinated fullerenes. Favipiravir also leads to their defluorination with the formation of HF molecules. Therefore, fluorinated fullerenes are not suitable for the delivery of favipiravir and similar drugs molecules. In contrast, we found that fluorine enhances the adsorption of Ni2+ and Fe3+ ions on fullerene and their activity to chloroquine. Ni2+-decorated fluorinated fullerenes were found to be stable and suitable carriers for the loading of chloroquine. Clear shifts of infrared, ultraviolet and visible spectra can provide control over the loading of chloroquine on Ni2+-doped fluorinated fullerenes.

About Perfluoropolyhedranes, Their Electron‐Accepting Ability and Questionable Supramolecular Hosting Capacity

“…Lower surface coverage levels could achieve comparable doping effects. [160] Ab initio calculations indicated that Ni-doped C 60 F 48 could provide carriers for anti-covid drugs such as chloroquine, [161] a drug that, unfortunately, proved ineffective against covid.…”

Nanotechnology in Targeted Drug Delivery

“…Reaching a therapeutic outcome that is able to fight neurodegenerative disorders, tumoral diseases, or immunological disorders is facilitated by an efficient and site-specific delivery of compounds. For these reasons, this Special Issue collates different aspects of research into nanotechnology in order to identify new therapeutic targets and strategies, including review papers [4,5], mathematical models to calculate the trajectories of magnetic NPs in the body or clarify the structures of metal-decorated fullerenes [6,7], the drug delivery systems of different antitumoral agents [8][9][10][11], and the biocompatibilities of stealth liposomes and hybrid nanosystems containing surfactant agents [12,13].…”