GC–MS Profiling and Molecular Docking Analysis of Ferula huber-morathii and Ferula longipedunculata (Apiaceae) Essential Oils Toward Antidiabetic Enzymes


Aydın A. S., Özek T., Yılmaz B., Özbek H., Güvenalp Z., Karakaya S.

cilt.2, sa.3, ss.130-147, 2025 (Hakemli Dergi)

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 2 Sayı: 3
  • Basım Tarihi: 2025
  • Doi Numarası: 10.62425/crihs.1790811
  • Derginin Tarandığı İndeksler: EBSCO Education Source
  • Sayfa Sayıları: ss.130-147
  • Anadolu Üniversitesi Adresli: Evet

Özet

Objective: This study provides the first comprehensive comparative analysis of the essential oils of Ferula huber-morathii and F. longipedunculata.

Methods: Essential oils of F. huber-morathii and F. longipedunculata were obtained by hydrodistillation and analyzed by GC–MS. Major constituents were identified based on mass spectral data and retention indices. Selected dominant metabolites were evaluated in silico by molecular docking and ADME analyses to predict their binding affinities, pharmacokinetic properties, and drug-likeness profiles.

Results: Yields varied markedly by plant part, with aerial parts of F. huber-morathii (0.943%) and fruits of F. longipedunculata (4.546%) showing the highest contents. GC–MS revealed distinct chemotypes: F. huber-morathii aerial oil was dominated by octyl butyrate, while its fruits were enriched in shyobunone derivatives; roots contained cadinane-type sesquiterpenes and nitrogenous compounds. In contrast, F. longipedunculata oils were characterized by α-pinene, bornyl acetate, and diverse sesquiterpenes, with fruits showing strong monoterpene dominance. Molecular docking highlighted favorable binding of major metabolites to α -amylase and α-glucosidase, with distinct hydrogen-bonding and hydrophobic anchoring profiles compared to acarbose. ADMET analysis indicated baseline oral drug-likeness but emphasized solubility and absorption as primary challenges, alongside potential CYP-mediated interactions.

Conclusion: Overall, the findings underscore the phytochemical richness and pharmacological promise of these species for antidiabetic research.