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    Chalcone-based schiff bases: Design, synthesis, structural characterization and biological effects
    (Elsevier, 2025) Yalazan, Halise; Koc, Damla; Kose, Fadime Aydin; Akgul, Muhammed Ismail; Fandakli, Seda; Tuzun, Burak; Taslimi, Parham
    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 mu M against SH-SY5Y cells. Among all compounds, the lowest IC50 value was observed in SCN-Br (1.798 +/- 0.036 mu M). Moreover, the IC50 concentration of SCN-Br (12.79 +/- 0.33 mu M) 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.
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    Design, syntheses, theoretical calculations, MM-GBSA, potential anti-cancer and enzyme activities of novel Schiff base compounds
    (Taylor & Francis Inc, 2023) Yalazan, Halise; Koc, Damla; Kose, Fadime Aydin; Fandakli, Seda; Tuzun, Burak; Akgul, Muhammed Ismail; Sadeghian, Nastaran
    In this study, new Schiff base compounds (SB-F-OH, SB-Cl-OH and SB-Br-OH) were derived from chalcone-derived amine compounds containing halogen groups and 4-hydroxybenzaldehyde. Also, their phthalonitrile compounds (SB-F-CN, SB-Cl-CN and SB-Br-CN) have been synthesized. The structures of these compounds were elucidated by NMR, FT-IR and Mass spectroscopic methods. The quantum chemical parameters were calculated at B3LYP/6-31++g(d,p), HF/6-31++g(d,p) and M062X/6-31++g(d,p) levels. As the biological application of the synthesized compounds, (i) their inhibition properties of the synthesized compounds on Acetylcholinesterase (AChE) and Butyrylcholinesterase (BChE) metabolic enzymes were investigated, and their potential anticancer activities against neuroblastoma (NB; SH-SY5Y) and healthy fibroblast (NIH-3T3) cell lines were determined by in vitro assays. All compounds showed inhibition at nanomolar level with the Ki values in the range of 97.86 +/- 30.51-516.82 +/- 31.42 nM for AChE, 33.21 +/- 4.45-78.50 +/- 8.91 nM for BChE, respectively. It has been determined that all tested compounds have a remarkable cytotoxic effect against SH-SY5Y, and IC50 values were significantly lower than NIH-3T3 cells. The lowest IC50 value was observed in SB-Cl-OH (7.48 +/- 0.86 mu M) and SB-Cl-CN (7.31 +/- 0.69 mu M). The molecular docking of the molecules was also investigated using crystal structure of AChE enzyme protein (PDB ID: 4M0E), crystal structure of BChE protein (PDB ID: 6R6V) and SH-SY5Y cancer protein (PDB ID: 2F3F, 3PBL and 5WIV). The ADME properties of the compounds were investigated. MM/GBSA method is calculated binding free energy. Afterwards, ADME/T analysis was performed to examine the some properties of the molecules.Communicated by Ramaswamy H. Sarma