Suleymanoglu, N.Cobuloglu, S. UtasCelik, F.Unver, Y.Ustabas, R.Guler, H. I.Direkel, S.2026-06-192026-06-1920251070-42801608-3393https://doi.org/10.1134/S1070428025600238https://hdl.handle.net/20.500.12899/5541A 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).eninfo:eu-repo/semantics/closedAccessFluorobenzylidene-1,2,4-Triazol-3-One DerivativesIr And Nmr SpectroscopyDftAntibacterial And Leishmaniacidal ActivitiesIn Silico StudyArticle10.1134/S1070428025600238618147914912-s2.0-105018643599Q4WOS:001590962900015Q4