WoS İndeksli Yayınlar Koleksiyonu
Permanent URI for this collectionhttps://hdl.handle.net/20.500.14627/6
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Article Synthesis, Experimental and Quantum Mechanical Investigation of the Crystal Structures of Two Triazolyl-Indole Compounds, along with the Evaluation of Their Antioxidant Activity(Elsevier, 2026) Pınar, Deniz; Kurt-Şirin, Özlem; Ulusoy-Güzeldemirci, Nuray; Dincel, Efe Doğukan; Karayel, Arzu; Kuran, Ebru DidemIn this study, two 1,2,4-triazolyl-indole compounds, 5-(1H-indol-3-yl)-4-propyl-2,4 dihydro-3H-1,2,4-triazole-3-thione (3a) and 5-(1H-indol-3-yl)-4-butyl-2,4-dihydro-3H-1,2,4-triazole-3-thione (3b), were synthesized and the structures of these compounds were determined by X-ray diffraction method. These two compounds crystallize in the orthorhombic space groups, Pbca. The structures have been determined by direct methods and refined to R, 0.0459 (3a) and 0.0714 (3b). The molecular and crystal structures are stabilized by two intermolecular hydrogen bond for both molecules. The triazole parts of the molecules are almost perpendicular to propyl and butyl groups. NMR studies was also performed to enhance comprehension of the molecular structure of the compounds. The most stable states of the structures, as determined by both DFT analysis and experimental realizations (X-ray, NMR and FT-IR), are the thione form. Although the thione forms are thermodynamically more stable than the thiol forms (Delta H degrees approximate to-15 kcal/mol), they display higher chemical reactivity, as reflected by their smaller HOMO-LUMO energy gaps (Delta E = 4.374 eV for 3a and 4.377 eV for 3b). In addition, the antioxidant activities of both compounds were evaluated using ABTS, DPPH, and FRAP assays. Although both (3a) and (3b) exhibited measurable radical scavenging and reducing power, their antioxidant capacities were found to be lower than that of the reference compound quercetin.Article Citation - WoS: 1Citation - Scopus: 1Synthesis, Characterization, and Antimicrobial Evaluation of Some Novel Hydrazinecarbothioamides(Galenos Publishing House, 2025) Güler, Emrah; Dinç, Harika Öykü; Dincel, Efe Doğukan; Güzeldemirci, Nuray Ulusoy; Başoğlu-ünal, Faika; Kuran, Ebru Dıdem; Başoğlu, Faika; Ulusoy Güzeldemirci, NurayObjectives: This study focused on synthesizing and characterizing novel thiosemicarbazide derivatives containing a 1,2,4-triazole moiety and evaluating their antimicrobial activity against several bacterial strains. The research aimed to identify key structural features that enhance antimicrobial efficacy through structure-activity relationship analysis and identify the minimum inhibitory concentration (MIC) of the most potent compounds to assess their potential for further development as antimicrobial agents. Materials and Methods: Nine novel thiosemicarbazide derivatives containing a 1,2,4-triazole moiety were synthesized by reacting 1,2,4-triazole derivatives with thiosemicarbazide precursors, and the products were characterized using infrared spectroscopy, proton nuclear magnetic resonance (1H-NMR), carbon-13 nuclear magnetic resonance (13C-NMR) spectroscopy, and elemental analysis. The antimicrobial activity of these compounds (5a-i) was tested against Klebsiella pneumoniae (K. pneumoniae), Escherichia coli, Staphylococcus aureus, Enterococcus faecalis, and Pseudomonas aeruginosa (P. aeruginosa), using microdilution, disk diffusion, and broth microdilution methods. Dimethyl sulfoxide was used as a negative control, and Vancomycin and Meropenem were used as positive controls, with all results converted to µM for consistent analysis. Results: The synthesized thiosemicarbazide derivatives (5a-i) were confirmed to be structurally correct through Fourier-transform infrared spectroscopy, 1H-NMR, and 13C-NMR spectroscopy. Among the tested compounds, 5e (4-bromophenyl) and 5g (n-propyl) showed significant antimicrobial activity, with 5g exhibiting the strongest effects against S. aureus and P. aeruginosa. Other derivatives, such as 5b (4-NO2Ph), 5c (4-FPh), and 5d (4-ClPh), showed moderate activity, while no significant activity was observed against K. pneumoniae or E. faecalis. Conclusion: The study successfully synthesized a series of novel thiosemicarbazide derivatives with a 1,2,4-triazole moiety and evaluated their antimicrobial potential. Compounds 5e and 5g exhibited significant antibacterial activity, particularly against S. aureus and P. aeruginosa, with MIC values in the low micromolar range. These findings suggest that the compounds hold promise as potential antimicrobial agents, and further studies should focus on optimizing their efficacy and exploring their mechanism of action.