Chemical composition and molecular docking analysis of essential oils from the endemic Sideritis argyrea P.H.Davis in Türkiye


Beyza Özer E., GÜNEŞ F., YUCA H., Çeçen Ö., AYDIN B., DEMİRCİ B., ...More

Journal of Essential Oil Research, vol.38, no.2, pp.180-192, 2026 (SCI-Expanded, Scopus) identifier

  • Publication Type: Article / Article
  • Volume: 38 Issue: 2
  • Publication Date: 2026
  • Doi Number: 10.1080/10412905.2026.2629808
  • Journal Name: Journal of Essential Oil Research
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus, Compendex
  • Page Numbers: pp.180-192
  • Keywords: ADME prediction, antioxidant activity, enzyme inhibition, essential oil, molecular docking, Sideritis argyrea
  • Erzincan Binali Yildirim University Affiliated: Yes

Abstract

This study presents the phytochemical and biological evaluation of the essential oil from Sideritis argyrea P.H.Davis, an endemic species from Türkiye. The oil, obtained by hydrodistillation of flowering aerial parts, had a yield of 0.02% (w/v) and was analyzed by GC–MS and GC–FID. Twenty-nine volatile constituents were identified, mainly comprising monoterpene hydrocarbons and oxygenated sesquiterpenes, with β-pinene (21.7%) and α-pinene (12.1%) as the predominant compounds. In vitro assays revealed moderate acetylcholinesterase inhibition (14.32%) and weak α-amylase and α-glucosidase inhibition, indicating limited anticholinesterase and antidiabetic activities. Antioxidant assays (DPPH•, ABTS•+) showed low radical scavenging capacity, consistent with the oil’s low phenolic content. Molecular docking and ADME analyses suggested that cubebol, 9-geranyl-p-cymene, and τ-muurolol exhibited the most favorable enzyme interactions and pharmacokinetic properties among the identified compounds. Although the observed bioactivities were modest, these findings provide valuable preliminary data on the chemical profile and biological properties of S. argyrea essential oil.