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

Abstract

This study provides the first comprehensive comparative analysis of the essential oils of Ferula huber-morathii and F. longipedunculata. 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. Overall, the findings underscore the phytochemical richness and pharmacological promise of these species for antidiabetic research.

Keywords

• Ferula huber-morathii
• Ferula longipedunculata
• Essential oils
• GC–MS analysis
• Molecular docking

Ferula huber-morathii ve Ferula longipedunculata (Apiaceae) Uçucu Yağlarının GC–MS Profillemesi ve Antidiyabetik Enzimlere Karşı Moleküler Docking Analizi

Abstract

Bu çalışma, Ferula huber-morathii ve F. longipedunculata uçucu yağlarının ilk kapsamlı karşılaştırmalı analizini sunmaktadır. Verimler bitki kısımlarına göre önemli ölçüde değişmiş; F. huber-morathii’nin toprak üstü kısımları (%0,943) ve F. longipedunculata’nın meyveleri (%4,546) en yüksek içerik göstermiştir. GC–MS analizi farklı kemotipleri ortaya koymuştur: F. huber-morathii’nin toprak üstü yağı oktil bütiratça baskınken, meyveler şiyobunon türevlerince zengin; kökler ise kadinan tipi seskiterpenler ve azotlu bileşikler içermektedir. Buna karşılık F. longipedunculata yağları α-pinen, bornil asetat ve çeşitli seskiterpenlerle karakterize edilmiş; meyveler güçlü monoterpen baskınlığı sergilemiştir. Moleküler yerleştirme (docking) çalışmaları, başlıca metabolitlerin α-amilaz ve α-glukosidaz enzimlerine karşı elverişli bağlanmasını ve akarbos ile kıyaslandığında farklı hidrojen bağlanma ve hidrofobik etkileşim profilleri sunduğunu göstermiştir. ADMET analizi temel ağızdan alınabilir ilaç-benzeri özellikleri işaret etmiş, ancak çözünürlük ve emilim başlıca zorluklar olarak öne çıkmış, ayrıca olası CYP-aracılı etkileşimlere dikkat çekilmiştir. Genel olarak bulgular, bu türlerin fitokimyasal zenginliğini ve antidiyabetik araştırmalar için farmakolojik potansiyelini vurgulamaktadır.

Keywords

• Ferula huber-morathii
• Ferula longipedunculata
• Uçucu yağlar
• GC–MS analizi
• Moleküler docking

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