Ozdemir, OguzhanYilmaz, NurtenMusatat, Ahmad BadreddinDemirci, TunaÇete, ServetYerlikaya, EmrahKaya, Mustafa Oğuzhan2025-10-112025-10-1120251879-05340010-4825https://doi.org/10.1016/j.compbiomed.2025.109993https://hdl.handle.net/20.500.12684/21292Allium tuncelianum (TG), an endemic garlic species from Tunceli, Turkey, was investigated using a multidisciplinary approach combining experimental and computational methods. Density Functional Theory (DFT) calculations with B3LYP/def2-SVP/def2-TZVP basis sets were employed to analyze electronic properties, reactivity, and stability under gas and ethanol conditions. Headspace/GC-MS identified 10 major components, with diallyl disulfide (48.03 %) and 1-propene (20.72 %) as predominant. Antimicrobial assays revealed potent activity against MRSA, Salmonella paratyphi A, and E. coli, with MIC values as low as 0.063 mg/mL. Antioxidant capacity, evaluated via DPPH, metal chelating, and FRAP assays, showed promising results, with the water extract exhibiting the highest activity (1.74 mg BHT equivalent/mL). DFT and molecular docking studies highlighted key compounds as potential inhibitors of E. coli Gyrase B, with binding energies of −5.68 and −6.07 kcal/mol. ADME predictions indicated favorable drug-like properties, though some compounds showed potential CYP450 interactions and toxicity. This study provides a comprehensive understanding of TG's biochemical profile and therapeutic potential, offering insights for future research and optimization. © 2025 Elsevier B.V., All rights reserved.en10.1016/j.compbiomed.2025.109993info:eu-repo/semantics/closedAccessAdmeAllium TuncelianumAntimicrobial ActivityAntioxidant CapacityHumo-lumoMolecular DockingPhytochemicalsDiallyl DisulfidePropyleneAnti-bacterial AgentsAntioxidantsPhytochemicalsPlant ExtractsEscherichia ColiSalmonellaAdmeAllium TuncelianumAnti-microbial ActivityAntioxidant CapacityE. ColiExperimental AnalysisHumo-lumoMolecular DockingPhytochemicalPropertyAllium Tuncelianum ExtractAntibiotic AgentAntioxidantDiallyl DisulfidePlant ExtractPropyleneSulfur DerivativeUnclassified DrugAntiinfective AgentPhytochemicalAlliumAntibacterial ActivityAntioxidant AssayArticleControlled StudyData VisualizationDensity Functional TheoryDipoleElectrophilicityEnterococcus FaecalisFerric Reducing Antioxidant PowerFerric Reducing Antioxidant Power AssayListeria MonocytogenesMethicillin Resistant Staphylococcus AureusMinimum Inhibitory ConcentrationMolecular DockingMolecular InteractionNonhumanNucleophilicityPhytochemistryQuadrupole Mass SpectrometrySalmonella Enterica Serovar Paratyphi AWater SolubilityChemistryComputer SimulationDrug EffectMicrobial Sensitivity TestAnti-bacterial AgentsAntioxidantsComputer SimulationMicrobial Sensitivity TestsMolecular Docking SimulationPhytochemicalsPlant ExtractsArticle189400568372-s2.0-86000184341Q1