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

Özdemir O., YILMAZ N., Musatat A. B., Demirci T., ÇETE S., Yerlikaya E., ...Daha Fazla

Computers in Biology and Medicine, cilt.189, 2025 (SCI-Expanded) identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 189
  • Basım Tarihi: 2025
  • Doi Numarası: 10.1016/j.compbiomed.2025.109993
  • Dergi Adı: Computers in Biology and Medicine
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus, Academic Search Premier, Applied Science & Technology Source, BIOSIS, Biotechnology Research Abstracts, CINAHL, Compendex, Computer & Applied Sciences, EMBASE, INSPEC, Library, Information Science & Technology Abstracts (LISTA)
  • Anahtar Kelimeler: ADME, Allium tuncelianum, Antimicrobial activity, Antioxidant capacity, HUMO-LUMO, Molecular docking, Phytochemicals
  • Gazi Üniversitesi Adresli: Evet

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.