Synthesis, Quantum Chemical Calculations and Molecular Docking Studies, Biological and Anion Sensor Properties of (E)-4-[(4-ethoxy-phenylimino)methyl]-2-methoxyphenol

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dc.authoridYAPAR, GONUL/0000-0001-5644-3300
dc.authoridZeyrek, Celal Tugrul/0000-0001-6744-7841
dc.authoridBoyacioglu, Bahadir/0000-0003-3757-3622
dc.authoridUnver, Huseyin/0000-0003-3968-4385
dc.contributor.authorZeyrek, Celal Tugrul
dc.contributor.authorUnver, Huseyin
dc.contributor.authorBoyacioglu, Bahadir
dc.contributor.authorDemir, Neslihan
dc.contributor.authorYapar, Gonul
dc.contributor.authorDal, Hakan
dc.contributor.authorYıldız, Mustafa
dc.date.accessioned2025-01-27T20:47:36Z
dc.date.available2025-01-27T20:47:36Z
dc.date.issued2018
dc.departmentÇanakkale Onsekiz Mart Üniversitesi
dc.description.abstractWe report the synthesis and characterization, biological activity, DNA binding, colorimetric anion sensor properties, computational (HF) and molecular docking studies of a novel Schiff base (E)-4-[(4-ethoxyphenylimino)methyl]-2-methoxyphenol. The molecular structure of the title compound was experimentally determined using spectroscopic data and was compared to the structure predicted by theoretical calculations using density functional theory (DFT). In addition, atomic charges, molecular electrostatic potential (MEP), nonlinear optical (NLO) effects, the potential energy surface (PES) scans about two important torsion angles and thermodynamic properties of the title compound were predicted using DFT. The antimicrobial activity of the compound was investigated for minimum inhibitory concentration. UV-Vis spectroscopy studies of the interactions between the compound and calf thymus DNA (CT-DNA) showed that the compound interacts with CT-DNA via intercalative binding. The colorimetric response of the Schiff base receptors in DMSO was investigated. The most discernable color change in the Schiff base was caused by CN-, which demonstrated that the ligand can be used to selectively detect CN-.
dc.description.sponsorshipAnkara University Grants Commission [18H0504001]
dc.description.sponsorshipThe authors are grateful to Ankara University Grants Commission (Project Numbers: 18H0504001) for a research grant.
dc.identifier.doi10.5562/cca3316
dc.identifier.endpage355
dc.identifier.issn0011-1643
dc.identifier.issn1334-417X
dc.identifier.issue3
dc.identifier.scopus2-s2.0-85062701273
dc.identifier.scopusqualityQ4
dc.identifier.startpage341
dc.identifier.urihttps://doi.org/10.5562/cca3316
dc.identifier.urihttps://hdl.handle.net/20.500.12428/24975
dc.identifier.volume91
dc.identifier.wosWOS:000456043500006
dc.identifier.wosqualityQ4
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.language.isoen
dc.publisherCroatian Chemical Soc
dc.relation.ispartofCroatica Chemica Acta
dc.relation.publicationcategoryinfo:eu-repo/semantics/openAccess
dc.rightsinfo:eu-repo/semantics/openAccess
dc.snmzKA_WoS_20250125
dc.subjectmolecular docking
dc.subjectDFT
dc.subjectanti-microbial activity
dc.subjectDNA binding
dc.subjectanion sensor
dc.titleSynthesis, Quantum Chemical Calculations and Molecular Docking Studies, Biological and Anion Sensor Properties of (E)-4-[(4-ethoxy-phenylimino)methyl]-2-methoxyphenol
dc.typeArticle

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