An insight into the interaction of silicon decorated fullerene and single walled carbon nanotube towards umifenovir: DFT, QTAIM and molecular docking studies

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dc.authorscopusid24175808100
dc.authorscopusid8902134000
dc.authorscopusid16318739400
dc.contributor.authorBağlayan, Ö.
dc.contributor.authorParlak, C.
dc.contributor.authorAlver, Ö.
dc.date.accessioned2024-08-25T18:36:49Z
dc.date.available2024-08-25T18:36:49Z
dc.date.issued2023
dc.departmentEge Üniversitesien_US
dc.description.abstractIn recent years, the development of effective targeted drug delivery systems with carbon-based nanomaterials such as fullerenes and carbon nanotubes have attracted special attention from a large number of scientists. By taking advantage of density functional theory and quantum theory of atoms in molecules, the interactions between silicon decorated fullerene-C60 and single walled carbon nanotubes towards the umifenovir drug which is a broad-spectrum antiviral drug have been investigated. The structural stabilities, reactivity parameters, some important diagnostic vibrational bands, binding energies and frontier molecular orbital evaluations were carried out. It was found that SiC59 more strongly interacts with umifenovir (?43.17 kcal/mol) and its electronic sensitivity is higher than that of the Si@SWCNT system. To gain insights into the potential activity of the compounds against SARS-CoV-2, the drug, SiC59…drug and Si@SWCNT…drug were docked in the binding pockets of two of the virus protein receptors, namely main protease and RNA-dependent RNA polymerase. © 2023 Elsevier B.V.en_US
dc.description.sponsorshipEskişehir Teknik Üniversitesi, ESTÜ: 23ADP082en_US
dc.description.sponsorshipAuthors acknowledge FenCluster system of Ege University for the calculations. This study was supported by Eskisehir Technical University Scientific Research Projects Coordination Unit (Project Number: 23ADP082). We are very grateful to Dr. Amani Direm for support in the molecular docking.en_US
dc.description.sponsorshipAuthors acknowledge FenCluster system of Ege University for the calculations. This study was supported by Eskisehir Technical University Scientific Research Projects Coordination Unit (Project Number: 23ADP082 ). We are very grateful to Dr. Amani Direm for support in the molecular docking.en_US
dc.identifier.doi10.1016/j.diamond.2023.110403
dc.identifier.issn0925-9635
dc.identifier.scopus2-s2.0-85173540810en_US
dc.identifier.scopusqualityQ2en_US
dc.identifier.urihttps://doi.org/10.1016/j.diamond.2023.110403
dc.identifier.urihttps://hdl.handle.net/11454/100761
dc.identifier.volume140en_US
dc.indekslendigikaynakScopusen_US
dc.language.isoenen_US
dc.publisherElsevier Ltden_US
dc.relation.ispartofDiamond and Related Materialsen_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/closedAccessen_US
dc.snmz20240825_Gen_US
dc.subjectCarbon nanotubeen_US
dc.subjectDFTen_US
dc.subjectFullereneen_US
dc.subjectMolecular dockingen_US
dc.subjectUmifenoviren_US
dc.subjectDensity functional theoryen_US
dc.subjectDiseasesen_US
dc.subjectFullerenesen_US
dc.subjectMolecular modelingen_US
dc.subjectMolecular orbitalsen_US
dc.subjectQuantum theoryen_US
dc.subjectSingle-walled carbon nanotubes (SWCN)en_US
dc.subjectStabilityen_US
dc.subjectVirusesen_US
dc.subjectCarbon-baseden_US
dc.subjectDecorated fullereneen_US
dc.subjectDensity-functional-theoryen_US
dc.subjectDFTen_US
dc.subjectDocking studiesen_US
dc.subjectMolecular dockingen_US
dc.subjectQuantum Theory of Atoms in Moleculesen_US
dc.subjectSingle-walled carbonen_US
dc.subjectTargeted drug delivery systemsen_US
dc.subjectUmifenoviren_US
dc.subjectSiliconen_US
dc.titleAn insight into the interaction of silicon decorated fullerene and single walled carbon nanotube towards umifenovir: DFT, QTAIM and molecular docking studiesen_US
dc.typeArticleen_US

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