Phytochemistry, bioactivity, and <i>in silico</i> studies on two understudied <i>Achillea</i> species (<i>A. goniocephala</i> and <i>A. brachyphylla</i>): species- and solvent-dependent patterns
RSC ADVANCES, 2026 (SCI-Expanded, Scopus)
- Yayın Türü: Makale / Tam Makale
- Basım Tarihi: 2026
- Doi Numarası: 10.1039/d6ra08354d
- Dergi Adı: RSC ADVANCES
- Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus, Chemical Abstracts Core, Compendex, Directory of Open Access Journals
- Hatay Mustafa Kemal Üniversitesi Adresli: Evet
Özet
The solvent-dependent phytochemical and biological profiles of Achillea goniocephala and Achillea brachyphylla remain poorly characterised. Five aerial-part extracts in solvents of increasing polarity (n-hexane, ethyl acetate, ethanol, ethanol/water and water) were analysed by LC-MS-QTOF, multivariate analysis, total phenolic and flavonoid assays, six antioxidant assays and five enzyme inhibition assays. More than 90 compounds, including acylquinic and phenolic acids, flavone C- and O-glycosides, methoxylated flavones and terpenoid-related metabolites, were tentatively annotated across negative and positive ionisation modes. PCA differentiated the species - extract combinations, with the first two components explaining 76.2% and 83.6% of the variance in negative and positive ionisation modes, respectively, while PERMANOVA confirmed significant overall differences (p = 0.001). Species-associated qualitative patterns were also evident: achillin/matricin and achimilic acid were characteristic of A. goniocephala, whereas deoxyloganin and verbascoside were associated with A. brachyphylla. The highest TPC was observed in the A. goniocephala water extract (41.09 mg GAE per g). Polar A. goniocephala extracts showed strong reducing capacity, reaching 281.37 mg TE per g in CUPRAC and 182.74 mg TE per g in FRAP. Enzyme inhibition was target-dependent: A. brachyphylla showed pronounced BChE and alpha-amylase inhibition in ethyl acetate and n-hexane fractions, respectively, whereas A. goniocephala showed comparatively strong alpha-glucosidase inhibition in medium-to-polar extracts; ethanol and ethanol/water extracts of both species formed the highest activity group against tyrosinase. Molecular docking identified favourable interactions of selected phytochemicals with the investigated enzyme targets, while molecular dynamics simulations confirmed the stability of the representative ligand-protein complexes. Overall, the solvent-resolved approach revealed marked chemical and functional diversities between the taxa and among the extracts of the same species, demonstrating that neither phytochemical composition nor biological activity can be adequately represented by a single extraction system. This solvent-based comparison of the selected Achillea species based on phytochemical profiling, in vitro bioassays, and in silico analysis identifies these less-studied species as potential candidates for further investigation as sources of bioactive compounds.