Host-guest complex properties of calix[4]arene derivatives: a DFT study of adsorption and sensing of an anticancer drug, 5-fluorouracil

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dc.authorid0000-0003-1268-5775en_US
dc.contributor.authorYüksel, Numan
dc.contributor.authorFellah, Mehmet Ferdi
dc.date.accessioned2021-03-20T20:09:12Z
dc.date.available2021-03-20T20:09:12Z
dc.date.issued2021
dc.departmentBTÜ, Mühendislik ve Doğa Bilimleri Fakültesi, Kimya Mühendisliği Bölümüen_US
dc.descriptionFELLAH, Mehmet Ferdi/0000-0001-6314-3365en_US
dc.description.abstractIn this study, it has been reported the host-guest complex properties of calix[4]arene compounds (the 3rd generation supramolecule) against the 5-fluorouracil (5-FU) anticancer drug by density functional theory calculations at room temperature. The B3LYP hybrid method was used to determine the optimized structures of the host and guest molecules and their complexes. The adsorption energy changes of the complexes formed between calix[4]arene compounds and 5-FU drug were calculated to be negative values. The strongest interaction was determined for the water-soluble calix[4]arene compound with sulfonyl (-SO3H) groups (Delta E = - 98 kJ/mol and Delta H = - 100.5 kJ/mol). Moreover, it was determined that HOMO-LUMO gaps of all calix[4]arene compounds decreased. The charge transfer has occurred between the four calix[4]arene compounds and the drug molecule. The work function values of calix[4]arene compounds have been changed. These results indicate that calix[4]arene derivatives can be used as well-suited 5-FU sensor at room temperature. Solvent effect calculations have stated that the interaction of 5-FU molecule with the calix[4]arene compound with sulfonyl (-SO3H) groups weakens and the Delta E becomes less negative value (- 71.6 kJ/mol). [GRAPHICS] .en_US
dc.identifier.doi10.1007/s00706-021-02736-4en_US
dc.identifier.endpage228en_US
dc.identifier.issn0026-9247
dc.identifier.issn1434-4475
dc.identifier.issue2en_US
dc.identifier.scopusqualityQ3en_US
dc.identifier.startpage217en_US
dc.identifier.urihttp://doi.org/10.1007/s00706-021-02736-4
dc.identifier.urihttps://hdl.handle.net/20.500.12885/296
dc.identifier.volume152en_US
dc.identifier.wosWOS:000613058500001en_US
dc.identifier.wosqualityQ4en_US
dc.indekslendigikaynakWeb of Scienceen_US
dc.indekslendigikaynakScopusen_US
dc.institutionauthorYüksel, Numan
dc.language.isoenen_US
dc.publisherSpringer Wienen_US
dc.relation.ispartofMonatshefte Fur Chemieen_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/closedAccessen_US
dc.subjectDensity functional theoryen_US
dc.subjectCalixarenesen_US
dc.subjectSensorsen_US
dc.subjectAdsorptionen_US
dc.subject5-Fluorouracilen_US
dc.titleHost-guest complex properties of calix[4]arene derivatives: a DFT study of adsorption and sensing of an anticancer drug, 5-fluorouracilen_US
dc.typeArticleen_US

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