Investigations of structural, spectral (IR, 1H-, 9F-, 11B-, 13C-, 15 N-, 17O-NMR) and anticancer properties of 5FU@B12N12 complexes

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dc.authoridSAYIN, Koray/0000-0001-6648-5010
dc.contributor.authorAktas, Ahmet
dc.contributor.authorNassif, Wassim
dc.contributor.authorSayin, Koray
dc.date.accessioned2024-10-26T18:05:37Z
dc.date.available2024-10-26T18:05:37Z
dc.date.issued2021
dc.departmentSivas Cumhuriyet Üniversitesi
dc.description.abstractB12N12 nanocage was selected as a drug carrier for 5-fluorouracil (5FU). Both compounds were optimized B3LYP/6-31 + G(d) level in the water. Electrophilic/nucleophilic attack regions and the appropriate interaction sites were determined by molecular electrostatic potential (MEP) maps. The possible interaction structure between 5FU and B12N12 nanocage was determined. Additionally, it was determined that five pieces of 5FU were coordinated to BN nanocage step by step. Each compound is characterized as structurally. IR, H-1-, F-9-, B-11-, C-13-, (15) N-, O-17-NMR spectra are calculated and compared with published data. The interaction energies and deformation energies were calculated for each BN-5FU complex. As for the biological application, 5FU and B12N12 nanocage were interacted with vascular endothelial growth factor receptor 2 (VEGFR2), which PDB ID is 2OH4. The possible structure of drugs at pH = 7 +/- 1 was determined. Molecular docking analyses of each drug and its possible structures were performed with 2OH4. It was found that studied compounds interacted with 2OH4. This result implies that the studied compounds can be used as an anti-cancer drug.
dc.description.sponsorshipScientific Research Project Fund of Sivas Cumhuriyet University (CUBAP) [RGD-020]
dc.description.sponsorshipThis work is supported by the Scientific Research Project Fund of Sivas Cumhuriyet University (CUBAP) under the project number RGD-020. This research was made possible by TUBITAK ULAKBIM, High Performance and Grid Computing Center (TR-Grid e-Infrastructure).
dc.identifier.doi10.1007/s11696-020-01433-6
dc.identifier.endpage1737
dc.identifier.issn2585-7290
dc.identifier.issn1336-9075
dc.identifier.issue4
dc.identifier.scopus2-s2.0-85096371615
dc.identifier.scopusqualityQ2
dc.identifier.startpage1727
dc.identifier.urihttps://doi.org/10.1007/s11696-020-01433-6
dc.identifier.urihttps://hdl.handle.net/20.500.12418/29088
dc.identifier.volume75
dc.identifier.wosWOS:000591567100003
dc.identifier.wosqualityQ3
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.language.isoen
dc.publisherSpringer International Publishing Ag
dc.relation.ispartofChemical Papers
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.subject5FU
dc.subjectBN nanocages
dc.subjectSpectral analyses
dc.subjectMolecular docking
dc.subjectIn silico
dc.titleInvestigations of structural, spectral (IR, 1H-, 9F-, 11B-, 13C-, 15 N-, 17O-NMR) and anticancer properties of 5FU@B12N12 complexes
dc.typeArticle

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