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    Chalcone-based schiff bases: Design, synthesis, structural characterization and biological effects
    (Elsevier B.V., 2025) Yalazan, Halise; Koç, Damla; Aydın Köse, Fadime; Akgül, Muhammed İsmail; Fandaklı, Seda; Tüzün, Burak; Taslimi, Parham; Kantekin, Halit
    The 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.