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    Fluorobenzylidene-1,2,4-triazol-3-one Derivatives: Synthesis, Characterization, Antimicrobial Activity, and Molecular Docking Study
    (Pleiades Publishing Ltd, 2025) Suleymanoglu, N.; Cobuloglu, S. Utas; Celik, F.; Unver, Y.; Ustabas, R.; Guler, H. I.; Direkel, S.
    A series of three fluorobenzylidene-1,2,4-triazol-3-one derivatives & horbar;(E)-4-[(2-fluorobenzylidene)amino]- (1), (E)-4-[(3-fluorobenzylidene)amino]- (2), and (E)-4-[(4-fluorobenzylidene)amino]-5-methyl-2,4-dihydro-3H-1,2,4-triazol-3-one (3)& horbar;were synthesized and characterized by FTIR and 1H and 13C NMR spectroscopy. Of the three synthesized isomeric (E)-4-(fluorobenzylideneamino)-5-methyl-2,4-dihydro-3H-1,2,4-triazol-3-one derivatives, isomers 1 and 2 are novel compounds, and compound 3 is previously known. A theoretical study was performed using the DFT/B3LYP/6-311++G(d,p) method. The molecular structures of compounds 1-3 were optimized, and their structural parameters were determined. Experimental FT-IR and NMR data were compared with calculated values, which confirmed the molecular structures and supported the experimental findings. The antibacterial and leishmaniacidal activities of compounds 1-3 were evaluated by the microdilution assay. Streptococcus pneumoniae was the most susceptible bacterium, while compound 2 was less effective against the tested bacteria than the other derivatives. Molecular docking analysis identified key molecular interactions responsible for the antileishmanial activity of compound 1, demonstrating a high binding affinity for Trypanothione reductase (TRe).
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    Synthesis, Spectroscopic Characterization and Computational Investigations (DFT, Docking, Molecular Dynamics, MM/PBSA) of New Benzylidene-amino-propan-2-ol Derivatives
    (Pleiades Publishing Ltd, 2026) Suleymanoglu, N.; Ustabas, R.; Direkel, S.; Celik, F.; Guler, H. I.; Unver, Y.
    In this study, novel Schiff base derivatives were synthesized through the condensation reactions of aldehyde and amine-functionalized precursors. The structures of the synthesized compounds were confirmed using Fourier Transform Infrared (FT-IR), proton and carbon Nuclear Magnetic Resonance (1H-NMR and 13C-NMR) spectroscopies. Density Functional Theory (DFT) calculations at the 6-311++G(d,p) level were performed to support the molecular structures. Schiff bases are well-known for their broad biological activity profiles, and their structural diversity makes them promising scaffolds for developing new agents against rising antimicrobial and antiparasitic drug resistance. Considering the urgent need for novel therapeutics due to the rapid development of resistance among pathogenic microorganisms, the antibacterial and leishmanicidal activities of three synthesized Schiff base derivatives were evaluated by the microdilution method. The results demonstrated that compound 2a shows significant activity and may be a potential drug candidate against both bacteria and Leishmania. Further in vitro and in vivo studies are important to validate its therapeutic potential. Trypanothione reductase (TR), a key redox enzyme in Leishmania infantum, was selected as a validated drug target, and compound 2a was examined using molecular docking and 100 ns molecular dynamics (MD) simulations. The TR-2a complex exhibited stable structural behavior with low Root Mean Square Deviation (RMSD), consistent Radius of Gyration (Rg), and stable Solvent Accessible Surface Area (SASA) values. Transient hydrogen bonds and a favorable MM/PBSA binding energy (-27.31 kcal/mol) supported strong ligand affinity. Overall, the combined biological and computational findings reveal that these Schiff base derivatives particularly compound 2a show promise as lead candidates for future antiparasitic drug development.