Chalcone-based schiff bases: Design, synthesis, structural characterization and biological effects

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dc.contributor.authorYalazan, Halise
dc.contributor.authorKoç, Damla
dc.contributor.authorAydın Köse, Fadime
dc.contributor.authorAkgül, Muhammed İsmail
dc.contributor.authorFandaklı, Seda
dc.contributor.authorTüzün, Burak
dc.contributor.authorTaslimi, Parham
dc.contributor.authorKantekin, Halit
dc.date.accessioned2025-06-23T08:43:26Z
dc.date.available2025-06-23T08:43:26Z
dc.date.issued2025
dc.departmentAÇÜ, Sağlık Hizmetleri Meslek Yüksekokulu, Tıbbi Hizmetler ve Teknikler Bölümü
dc.description.abstractThe presented work describes the synthesis, characterization, and biological effects of three new Schiff base compounds (SOH-F/Cl/Br) and their phthalonitrile derivatives (SCN-F/Cl/Br). The structures of all synthesized compounds were elucidated by NMR, FT-IR, and mass spectroscopic methods. Enzyme results were obtained at the nanomolar level. Cytotoxic activity of novel compounds was evaluated against neuroblastoma (SH-SY₅Y) and mouse fibroblast (NIH-₃T₃) cell lines using MTT. It has been determined that all tested molecules have a powerful cytotoxic effect; IC₅₀ values were under 10 µM against SH-SY₅Y cells. Among all compounds, the lowest IC₅₀ value was observed in SCN-Br (1.798 ± 0.036 µM). Moreover, the IC₅₀ concentration of SCN-Br (12.79 ± 0.33 µM) in healthy NIH-₃T₃ cells was significantly higher than in cancerous cells. The activity comparison of the studied six molecules was made with both DFT calculations and molecular docking calculations. Various proteins that are hCA I protein (PDB ID: ₂CAB), hCA II protein (PDB ID: ₅AML), and SH-SY₅Y protein (PDB ID: ₇LQZ, ₅WIV, and ₂F₃₇) were used in molecular docking calculations. After this comparison, ADME/T calculations were used to analyze the molecules to be used as drugs.
dc.identifier.doi10.1016/j.molstruc.2025.142211
dc.identifier.issn00222860
dc.identifier.scopus2-s2.0-105001868972
dc.identifier.scopusqualityQ1
dc.identifier.urihttps://hdl.handle.net/11494/5601
dc.identifier.volume1337
dc.identifier.wosWOS:001465272600001
dc.identifier.wosqualityQ2
dc.indekslendigikaynakScopus
dc.indekslendigikaynakWeb of Science
dc.institutionauthorFandaklı, Seda
dc.language.isoen
dc.publisherElsevier B.V.
dc.relation.ispartofJournal of Molecular Structure
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/embargoedAccess
dc.subjectChalcone
dc.subjectEnzyme inhibition
dc.subjectGaussian calculation
dc.subjectMolecular docking
dc.subjectPhthalonitrile
dc.subjectSchiff base
dc.titleChalcone-based schiff bases: Design, synthesis, structural characterization and biological effects
dc.typeArticle

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