Synthesis, Structure, DFT Calculations, and In Silico Toxic Potential of Ni(II), Zn(II), and Fe(II) Complexes with a Tridentate Schiff Base

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dc.contributor.authorTuran, N.
dc.contributor.authorTanis, E.
dc.contributor.authorBuldurun, K.
dc.contributor.authorColak, N.
dc.date.accessioned2021-11-01T15:05:51Z
dc.date.available2021-11-01T15:05:51Z
dc.date.issued2021
dc.department[Belirlenecek]
dc.description.abstractThe Schiff base ligand has been synthesized from 5-bromo-2-hydroxybenzaldehyde and ethyl 6-acetyl-2-amino-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate, and complexed with Ni(II), Zn(II), and Fe(II). Elemental analysis, spectral data and calculations on the DFT/UB3LYP/LANL2DZ level of the ligand and its metal(II) complexes have supported geometric and electronic characteristics of the compounds. Interactions of the products with 16 target proteins have been simulated. Kinetics stability, binding affinities (IC50), and toxic potential (TP) of the ligand-protein complexes have been approached with the aid of molecular simulation. The ligand has been identified as a compound of low toxicity.
dc.identifier.doi10.1134/S107036322108020X
dc.identifier.endpage1577en_US
dc.identifier.issn1070-3632
dc.identifier.issn1608-3350
dc.identifier.issue8en_US
dc.identifier.scopus2-s2.0-85114391005
dc.identifier.scopusqualityQ3
dc.identifier.startpage1572en_US
dc.identifier.urihttps://doi.org/10.1134/S107036322108020X
dc.identifier.urihttps://hdl.handle.net/11491/7422
dc.identifier.volume91en_US
dc.identifier.wosWOS:000693588700019
dc.identifier.wosqualityQ4
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.institutionauthor[Belirlenecek]
dc.language.isoen
dc.publisherMaik Nauka/Interperiodica/Springer
dc.relation.ispartofRussian Journal Of General Chemistry
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.subjectDFT calculationsen_US
dc.subjectHOMO and LUMO levelsen_US
dc.subjecttoxicologyen_US
dc.subjectSchiff baseen_US
dc.subjectmetal complexen_US
dc.titleSynthesis, Structure, DFT Calculations, and In Silico Toxic Potential of Ni(II), Zn(II), and Fe(II) Complexes with a Tridentate Schiff Base
dc.typeArticle

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