Synthesis, biological profiling, and computational investigation of 1,2,4-triazole-5-thione–quinoline Schiff base hybrids

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dc.contributor.authorGültekin, Ergün
dc.contributor.authorDoğan, Hacer
dc.contributor.authorAtalay, Abdurrahman
dc.contributor.authorCanbolat Gültekin, Deniz
dc.contributor.authorÖzkan, Ahmet İsmail
dc.date.accessioned2026-10-16T12:38:38Z
dc.date.available2026-10-16T12:38:38Z
dc.date.issued2026
dc.departmentAÇÜ, Rektörlük, Bilim Teknoloji Uygulama ve Araştırma Merkezi
dc.description.abstractAims: To synthesize novel 1,2,4-triazole-5-thione-quinoline Schiff base hybrids and evaluate their urease inhibitory, antimicrobial, antioxidant, and computational properties. Materials and methods: Two series of compounds, 7(a–d) and 8(a–d), were synthesized and structurally characterized by Fourier Transform-Infrared (FT-IR), 1 H/13C Nuclear Magnetic Resonance (NMR), mass spectrometry, and elemental analysis. Urease inhibition was determined spectrophotometrically. Antimicrobial activity was assessed by disc diffusion and broth microdilution methods. Antioxidant activity was evaluated using ferric-reducing antioxidant power (FRAP) and 2,2-diphenyl-1-picrylhydrazyl (DPPH) assays. Density functional theory (DFT) and molecular docking studies were also performed. Results and conclusions: Compounds 7c and 8c showed the strongest urease inhibitory activity, each with an IC50 value of 1.37 mM. 8c displayed the best docking score (−7.6 kcal/mol), while 7c showed favorable binding affinity (−6.9 kcal/mol). Antimicrobial screening revealed selective activity mainly against Gram-positive bacteria and fungi, while Gram-negative bacteria were generally resistant. Compound 7d displayed the broadest antimicrobial profile, with minimum inhibition concentration (MIC) values of 39.06 µg/mL against Staphylococcus aureus and 19.53 µg/mL against Streptococcus pyogenes. In antioxidant assays, 7d and 8d showed the highest FRAP values, whereas 8c and 8a showed the strongest DPPH radical-scavenging activity. DFT results supported the observed structure–activity relationships.
dc.identifier.doi10.1080/17568919.2026.2684452
dc.identifier.endpage1886
dc.identifier.issn17568919
dc.identifier.issue14
dc.identifier.scopus2-s2.0-105041859566
dc.identifier.scopusqualityQ3
dc.identifier.startpage1871
dc.identifier.urihttps://hdl.handle.net/11494/6749
dc.identifier.volume18
dc.indekslendigikaynakScopus
dc.institutionauthorGültekin, Ergün
dc.institutionauthorCanbolat Gültekin, Deniz
dc.institutionauthorÖzkan, Ahmet İsmail
dc.language.isoen
dc.publisherTaylor and Francis Ltd.
dc.relation.ispartofFuture Medicinal Chemistry
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/embargoedAccess
dc.subjectAntimicrobial activity
dc.subjectAntioxidant activity
dc.subjectDFT
dc.subjectMolecular docking
dc.subjectQuinoline
dc.subjectTriazole-5-thione
dc.subjectUrease inhibition
dc.titleSynthesis, biological profiling, and computational investigation of 1,2,4-triazole-5-thione–quinoline Schiff base hybrids
dc.typeArticle

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