Synthesis, crystal structure, spectroscopic characterization, chemical activity and molecular docking studies of (E)-2-(((3-chloro-4-methylphenyl)imino)methyl)-6-ethoxyphenol

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dc.contributor.authorDemircioglu, Zeynep
dc.date.accessioned2025-03-23T19:39:23Z
dc.date.available2025-03-23T19:39:23Z
dc.date.issued2021
dc.departmentSinop Üniversitesi
dc.description.abstractIn present study, title compound of (E)-2-(((3-chloro-4-methylphenyl)imino)methyl)-6-ethoxyphenol is successfully synthesized and characterized by single-crystal X-ray diffraction method, FT-IR, NMR and UV-Vis spectra. The theoretical optimized geometrical parameters, local and global chemical activity stud-ies are calculated by using the Density Functional Theory (DFT) with the B3LYP method at 6-311G(d,p) bases set. Hirshfeld surface analysis has been performed to study the nature of intermolecular interac-tions within the crystal structure. The charge transfer of title molecule with DNA bases have been ex-amined by electrophilic centered charge transfer (ECT) method. The molecular docking studies have been calculated to understand the nature of binding of the compound with dodecamer d(CGCGAATTCGCG)2 (PDB: 1BNA) and guanine-DNA (PDB: 4ENM). (C) 2021 Elsevier B.V. All rights reserved.
dc.identifier.doi10.1016/j.molstruc.2021.131114
dc.identifier.issn0022-2860
dc.identifier.issn1872-8014
dc.identifier.scopus2-s2.0-85111474075
dc.identifier.scopusqualityQ1
dc.identifier.urihttps://doi.org/10.1016/j.molstruc.2021.131114
dc.identifier.urihttps://hdl.handle.net/11486/6339
dc.identifier.volume1246
dc.identifier.wosWOS:000709588200003
dc.identifier.wosqualityQ2
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.institutionauthorDemircioglu, Zeynep
dc.language.isoen
dc.publisherElsevier
dc.relation.ispartofJournal of Molecular Structure
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.snmzKA_WOS_20250323
dc.subjectX-ray diffraction method
dc.subjectDensity functional theory (DFT)
dc.subjectElectrophilic centered charge transfer
dc.subjectMolecular docking
dc.titleSynthesis, crystal structure, spectroscopic characterization, chemical activity and molecular docking studies of (E)-2-(((3-chloro-4-methylphenyl)imino)methyl)-6-ethoxyphenol
dc.typeArticle

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