Structural, spectral, biological and antioxidant analyses of baicalin and ıts vanadium complexes: a dft study

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dc.contributor.authorSayın, Koray
dc.contributor.authorÜngördü, Ayhan
dc.date.accessioned2024-10-26T17:34:06Z
dc.date.available2024-10-26T17:34:06Z
dc.date.issued2020
dc.departmentSivas Cumhuriyet Üniversitesi
dc.description.abstractMolecular simulation analyses of baicalin and its vanadium complexes were done at B3LYP/6-31+G(d) and B3LYP/ANL2DZ levels, respectively. The conformer analyses were performedfor baicalin and the most stable one is determined at OPLS3e method by using Maestro 11.9program. Structural and spectral analyses of the baicalin – vanadium complex is performed ingas phase and water. Potential energy distribution (PED) analyses were done to evaluate theinfrared (IR) spectra. 1H- and 13C-NMR spectra of V (IV) complex are analyzed. Finally,biological reactivity of related compounds is compared with that of cisplatin by using quantumchemical descriptors (QCD). Antioxidant properties of related structures are compared witheach other by using same QCDs. According to QCD rankings, antioxidant activity of baicalinis increased with the complexing of studied ligand.
dc.identifier.doi10.17776/csj.558821
dc.identifier.endpage21
dc.identifier.issn2587-2680
dc.identifier.issn2587-246X
dc.identifier.issue1
dc.identifier.startpage11
dc.identifier.trdizinid454868
dc.identifier.urihttps://doi.org/10.17776/csj.558821
dc.identifier.urihttps://search.trdizin.gov.tr/tr/yayin/detay/454868
dc.identifier.urihttps://hdl.handle.net/20.500.12418/23523
dc.identifier.volume41
dc.indekslendigikaynakTR-Dizin
dc.language.isoen
dc.relation.ispartofCumhuriyet Science Journal
dc.relation.publicationcategoryMakale - Ulusal Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/openAccess
dc.titleStructural, spectral, biological and antioxidant analyses of baicalin and ıts vanadium complexes: a dft study
dc.typeArticle

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