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Ab Initio Insight into the Interaction of Metal-Decorated Fluorinated Carbon Fullerenes with Anti-COVID Drugs.
Katin, Konstantin P; Kochaev, Alexey I; Kaya, Savas; El-Hajjaji, Fadoua; Maslov, Mikhail M.
  • Katin KP; Laboratory of Computational Design of Nanostructures, Nanodevices, and Nanotechnologies, Research Institute for the Development of Scientific and Educational Potential of Youth, Aviatorov Str. 14/55, 119620 Moscow, Russia.
  • Kochaev AI; Institute of Nanotechnologies in Electronics, Spintronics and Photonics, National Research Nuclear University "MEPhI", Kashirskoe Shosse 31, 115409 Moscow, Russia.
  • Kaya S; Laboratory of Computational Design of Nanostructures, Nanodevices, and Nanotechnologies, Research Institute for the Development of Scientific and Educational Potential of Youth, Aviatorov Str. 14/55, 119620 Moscow, Russia.
  • El-Hajjaji F; Research and Education Center "Silicon and Carbon Nanotechnologies", Ulyanovsk State University, 42 Leo Tolstoy Str., 432017 Ulyanovsk, Russia.
  • Maslov MM; Department of Chemistry, Faculty of Science, Cumhuriyet University, Sivas 58140, Turkey.
Int J Mol Sci ; 23(4)2022 Feb 21.
Article in English | MEDLINE | ID: covidwho-1705083
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.
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Full text: Available Collection: International databases Database: MEDLINE Main subject: Antiviral Agents / Pyrazines / Chloroquine / Fullerenes / Amides / Metals Language: English Year: 2022 Document Type: Article Affiliation country: Ijms23042345

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Full text: Available Collection: International databases Database: MEDLINE Main subject: Antiviral Agents / Pyrazines / Chloroquine / Fullerenes / Amides / Metals Language: English Year: 2022 Document Type: Article Affiliation country: Ijms23042345