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.authorOğuzhan Özdemir
dc.contributor.authorNurten Yılmaz
dc.contributor.authorAhmad Badreddin Musatat
dc.contributor.authorTuna Demirci
dc.contributor.authorServet Çete
dc.contributor.authorEmrah Yerlikaya
dc.contributor.authorMustafa Oğuzhan Kaya
dc.date.accessioned2025-03-11T12:34:17Z
dc.date.available2025-03-11T12:34:17Z
dc.date.issued2025-05
dc.departmentFakülteler, Sağlık Bilimleri Fakültesi, Beslenme ve Diyetetik Bölümü
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.
dc.identifier.citationÖzdemir, O., Yılmaz, N., Musatat, A. B., Demirci, T., Çete, S., Yerlikaya, E., & Kaya, M. O. (2025). Comprehensive experimental and computational analysis of endemic Allium tuncelianum: Phytochemical profiling, antimicrobial activity, and In silico studies for potential therapeutic applications. Computers in Biology and Medicine, 189, 109993.
dc.identifier.doi10.1016/j.compbiomed.2025.109993
dc.identifier.issn0010-4825
dc.identifier.pmid40056837
dc.identifier.urihttps://doi.org/10.1016/j.compbiomed.2025.109993
dc.identifier.urihttps://hdl.handle.net/20.500.12604/8553
dc.identifier.volume189
dc.indekslendigikaynakPubMed
dc.institutionauthorYerlikaya, Emrah
dc.language.isoen
dc.publisherElsevier BV
dc.relation.ispartofComputers in Biology and Medicine
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.subjectADME
dc.subjectAllium tuncelianum
dc.subjectAntimicrobial activity
dc.subjectAntioxidant capacity
dc.subjectHUMO-LUMO
dc.subjectMolecular docking
dc.subjectPhytochemicals.
dc.titleComprehensive experimental and computational analysis of endemic Allium tuncelianum: Phytochemical profiling, antimicrobial activity, and In silico studies for potential therapeutic applications
dc.typejournal-article
oaire.citation.volume189

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