Comprehensive experimental and computational analysis of endemic Allium tuncelianum: Phytochemical profiling, antimicrobial activity, and In silico studies for potential therapeutic applications
Küçük Resim Yok
Tarih
2025
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
Elsevier Ltd
Erişim Hakkı
info:eu-repo/semantics/closedAccess
Özet
Allium 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.
Açıklama
Anahtar Kelimeler
Adme, Allium Tuncelianum, Antimicrobial Activity, Antioxidant Capacity, Humo-lumo, Molecular Docking, Phytochemicals, Diallyl Disulfide, Propylene, Anti-bacterial Agents, Antioxidants, Phytochemicals, Plant Extracts, Escherichia Coli, Salmonella, Adme, Allium Tuncelianum, Anti-microbial Activity, Antioxidant Capacity, E. Coli, Experimental Analysis, Humo-lumo, Molecular Docking, Phytochemical, Property, Allium Tuncelianum Extract, Antibiotic Agent, Antioxidant, Diallyl Disulfide, Plant Extract, Propylene, Sulfur Derivative, Unclassified Drug, Antiinfective Agent, Phytochemical, Allium, Antibacterial Activity, Antioxidant Assay, Article, Controlled Study, Data Visualization, Density Functional Theory, Dipole, Electrophilicity, Enterococcus Faecalis, Ferric Reducing Antioxidant Power, Ferric Reducing Antioxidant Power Assay, Listeria Monocytogenes, Methicillin Resistant Staphylococcus Aureus, Minimum Inhibitory Concentration, Molecular Docking, Molecular Interaction, Nonhuman, Nucleophilicity, Phytochemistry, Quadrupole Mass Spectrometry, Salmonella Enterica Serovar Paratyphi A, Water Solubility, Chemistry, Computer Simulation, Drug Effect, Microbial Sensitivity Test, Anti-bacterial Agents, Antioxidants, Computer Simulation, Microbial Sensitivity Tests, Molecular Docking Simulation, Phytochemicals, Plant Extracts
Kaynak
Computers in Biology and Medicine
WoS Q Değeri
Scopus Q Değeri
Q1
Cilt
189
