Comprehensive experimental and computational analysis of endemic Allium tuncelianum: Phytochemical profiling, antimicrobial activity, and In silico studies for potential therapeutic applications

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dc.contributor.authorOzdemir, Oguzhan
dc.contributor.authorYilmaz, Nurten
dc.contributor.authorMusatat, Ahmad Badreddin
dc.contributor.authorDemirci, Tuna
dc.contributor.authorÇete, Servet
dc.contributor.authorYerlikaya, Emrah
dc.contributor.authorKaya, Mustafa Oğuzhan
dc.date.accessioned2025-10-11T20:45:20Z
dc.date.available2025-10-11T20:45:20Z
dc.date.issued2025
dc.departmentDüzce Üniversitesien_US
dc.description.abstractAllium 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.en_US
dc.identifier.doi10.1016/j.compbiomed.2025.109993
dc.identifier.issn1879-0534
dc.identifier.issn0010-4825
dc.identifier.pmid40056837en_US
dc.identifier.scopus2-s2.0-86000184341en_US
dc.identifier.scopusqualityQ1en_US
dc.identifier.urihttps://doi.org/10.1016/j.compbiomed.2025.109993
dc.identifier.urihttps://hdl.handle.net/20.500.12684/21292
dc.identifier.volume189en_US
dc.indekslendigikaynakScopusen_US
dc.indekslendigikaynakPubMeden_US
dc.language.isoenen_US
dc.publisherElsevier Ltden_US
dc.relation.ispartofComputers in Biology and Medicineen_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/closedAccessen_US
dc.snmzKA_Scopus_20250911
dc.subjectAdmeen_US
dc.subjectAllium Tuncelianumen_US
dc.subjectAntimicrobial Activityen_US
dc.subjectAntioxidant Capacityen_US
dc.subjectHumo-lumoen_US
dc.subjectMolecular Dockingen_US
dc.subjectPhytochemicalsen_US
dc.subjectDiallyl Disulfideen_US
dc.subjectPropyleneen_US
dc.subjectAnti-bacterial Agentsen_US
dc.subjectAntioxidantsen_US
dc.subjectPhytochemicalsen_US
dc.subjectPlant Extractsen_US
dc.subjectEscherichia Colien_US
dc.subjectSalmonellaen_US
dc.subjectAdmeen_US
dc.subjectAllium Tuncelianumen_US
dc.subjectAnti-microbial Activityen_US
dc.subjectAntioxidant Capacityen_US
dc.subjectE. Colien_US
dc.subjectExperimental Analysisen_US
dc.subjectHumo-lumoen_US
dc.subjectMolecular Dockingen_US
dc.subjectPhytochemicalen_US
dc.subjectPropertyen_US
dc.subjectAllium Tuncelianum Extracten_US
dc.subjectAntibiotic Agenten_US
dc.subjectAntioxidanten_US
dc.subjectDiallyl Disulfideen_US
dc.subjectPlant Extracten_US
dc.subjectPropyleneen_US
dc.subjectSulfur Derivativeen_US
dc.subjectUnclassified Drugen_US
dc.subjectAntiinfective Agenten_US
dc.subjectPhytochemicalen_US
dc.subjectAlliumen_US
dc.subjectAntibacterial Activityen_US
dc.subjectAntioxidant Assayen_US
dc.subjectArticleen_US
dc.subjectControlled Studyen_US
dc.subjectData Visualizationen_US
dc.subjectDensity Functional Theoryen_US
dc.subjectDipoleen_US
dc.subjectElectrophilicityen_US
dc.subjectEnterococcus Faecalisen_US
dc.subjectFerric Reducing Antioxidant Poweren_US
dc.subjectFerric Reducing Antioxidant Power Assayen_US
dc.subjectListeria Monocytogenesen_US
dc.subjectMethicillin Resistant Staphylococcus Aureusen_US
dc.subjectMinimum Inhibitory Concentrationen_US
dc.subjectMolecular Dockingen_US
dc.subjectMolecular Interactionen_US
dc.subjectNonhumanen_US
dc.subjectNucleophilicityen_US
dc.subjectPhytochemistryen_US
dc.subjectQuadrupole Mass Spectrometryen_US
dc.subjectSalmonella Enterica Serovar Paratyphi Aen_US
dc.subjectWater Solubilityen_US
dc.subjectChemistryen_US
dc.subjectComputer Simulationen_US
dc.subjectDrug Effecten_US
dc.subjectMicrobial Sensitivity Testen_US
dc.subjectAnti-bacterial Agentsen_US
dc.subjectAntioxidantsen_US
dc.subjectComputer Simulationen_US
dc.subjectMicrobial Sensitivity Testsen_US
dc.subjectMolecular Docking Simulationen_US
dc.subjectPhytochemicalsen_US
dc.subjectPlant Extractsen_US
dc.titleComprehensive experimental and computational analysis of endemic Allium tuncelianum: Phytochemical profiling, antimicrobial activity, and In silico studies for potential therapeutic applicationsen_US
dc.typeArticleen_US

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