Synthesis, X-ray diffraction, spectroscopic (FT-IR, UV-Vis, 1H-NMR, 13C-NMR and TGA), DFT and molecular docking studies of (E)-3-(((3-chloro-4-(4-chlorphenoxy) phenyl) imino) methyl) benzene-1,2-diol

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dc.contributor.authorUzun, Serap
dc.contributor.authorDemircioglu, Zeynep
dc.contributor.authorTasdogan, Mahmut
dc.contributor.authorAgar, Erbil
dc.date.accessioned2025-03-23T19:34:45Z
dc.date.available2025-03-23T19:34:45Z
dc.date.issued2022
dc.departmentSinop Üniversitesi
dc.description.abstractThe title compound has been synthesized and characterized by FT-IR, UV-Vis, TGA, H-1-NMR and C-13-NMR spectroscopic techniques. Solid state of title structure has been determined by XRD. The molecular properties of title compound have performed by Density functional theory (DFT) using B3LYP/6-31G(d,p) method. Also, the interactions between the title molecule with DNA bases have been calculated by using the electrophilicity-based charge transfer (ECT) method for investigating the charge transfer. Finally, molecular docking study has also performed to investigate the binding pattern of the title compound with PDB ID: 2QDJ inhibitor targets and showed good insights on the possible interactions.
dc.identifier.doi10.1080/15421406.2022.2045793
dc.identifier.endpage39
dc.identifier.issn1542-1406
dc.identifier.issn1563-5287
dc.identifier.issue1
dc.identifier.scopus2-s2.0-85126057563
dc.identifier.scopusqualityQ4
dc.identifier.startpage25
dc.identifier.urihttps://doi.org/10.1080/15421406.2022.2045793
dc.identifier.urihttps://hdl.handle.net/11486/5725
dc.identifier.volume742
dc.identifier.wosWOS:000763813400001
dc.identifier.wosqualityQ3
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.language.isoen
dc.publisherTaylor & Francis Ltd
dc.relation.ispartofMolecular Crystals and Liquid Crystals
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.snmzKA_WOS_20250323
dc.subjectDensity functional theory (DFT)
dc.subjectDNA
dc.subjectECT method
dc.subjectHirshfeld surface analysis
dc.subjectmolecular docking
dc.subjectX-ray diffraction method
dc.titleSynthesis, X-ray diffraction, spectroscopic (FT-IR, UV-Vis, 1H-NMR, 13C-NMR and TGA), DFT and molecular docking studies of (E)-3-(((3-chloro-4-(4-chlorphenoxy) phenyl) imino) methyl) benzene-1,2-diol
dc.typeArticle

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