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

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dc.contributor.authorKochaev, A. I.
dc.contributor.authorKaya, S.
dc.contributor.authorEl-Hajjaji, F.
dc.contributor.authorKatin, K. P.
dc.contributor.authorMaslov, M. M.
dc.contributor.authorКатин, Константин Петрович
dc.contributor.authorМаслов, Михаил Михайлович
dc.date.accessioned2024-12-26T08:39:40Z
dc.date.available2024-12-26T08:39:40Z
dc.date.issued2022
dc.description.abstract© 2022 by the authors. Licensee MDPI, Basel, Switzerland.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, C60 F2 and C60 F48, and represented pris-tine, 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.
dc.identifier.citationAb Initio Insight into the Interaction of Metal-Decorated Fluorinated Carbon Fullerenes with Anti-COVID Drugs / Kochaev, A.I. [et al.] // International Journal of Molecular Sciences. - 2022. - 23. - № 4. - 10.3390/ijms23042345
dc.identifier.doi10.3390/ijms23042345
dc.identifier.urihttps://www.doi.org/10.3390/ijms23042345
dc.identifier.urihttps://www.scopus.com/record/display.uri?eid=2-s2.0-85124878485&origin=resultslist
dc.identifier.urihttp://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=Alerting&SrcApp=Alerting&DestApp=WOS_CPL&DestLinkType=FullRecord&UT=WOS:000761398000001
dc.identifier.urihttps://openrepository.mephi.ru/handle/123456789/28758
dc.relation.ispartofInternational Journal of Molecular Sciences
dc.titleAb Initio Insight into the Interaction of Metal-Decorated Fluorinated Carbon Fullerenes with Anti-COVID Drugs
dc.typeArticle
dspace.entity.typePublication
oaire.citation.issue4
oaire.citation.volume23
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