Decoding chemical profiles and biological activities of aerial parts and roots of Eryngium thorifolium Boiss by HPLC-MS/MS, GC-MS and in vitro chemical assays

Eryngium species are widely distributed and primarily utilised for medicinal and culinary purposes. This study aimed to evaluate the chemical composition, antioxidant, enzyme inhibition, and cytotoxic properties of various extracts from the aerial parts and roots of E. thorifolium Boiss. The chemical composition of ethyl acetate, methanol, and water extracts was analysed using High-Performance Liquid Chromatography-Electrospray Ionization Tandem Mass Spectrometry (HPLC-ESI-MS/MS), while the hexane ones were examined using Gas Chromatography-Mass Spectrometry (GC-MS) analysis. The most predominant class of secondary metabolites identified were fatty acid amides and flavonoids as hexose conjugates. Extracts from the aerial parts exhibited the highest antioxidant activity, with the methanol and water extracts showing the best anti- 2,2-diphenyl-1-picrylhydrazyl (DPPH) (21.9 mg trolox equivalent (TE)/g) and anti- 2,2′-Azino-bis(3-ethylbenzothiazoline-6-sulfonic acid) (ABTS) (89.26 mg TE/g) activities. Enzyme inhibition tests revealed that the hexane extract from the roots had the highest anti-acetylcholinesterase activity (2.49 mg galantamine equivalent (GALAE)/g). Additionally, both the hexane and ethyl acetate extracts from the aerial parts demonstrated the highest anti-butyrylcholinesterase activity (3.13 and 3.71 mg GALAE/g, p ≥ 0.05). At a concentration of 100 μg/mL, all extracts from the roots and aerial parts, except the water one, displayed potent cytotoxicity against the human embryonic (HEK 293) and murine macrophages (RAW 264.7) cell lines, with cellular viability ranging from 1.66 to 2.62% compared to the control (0.5% DMSO) (89.2 and 95.1%, respectively). Through network pharmacology and molecular docking, the phytochemicals of E. thorifolium show significant potential as natural compounds targeting key proteins involved in cancer progression, including Bcl-2, c-KIT, PI3K, and AKT. Their binding affinities and predicted interactions highlight their possible therapeutic applications in managing various cancers. These findings suggested E. thorifolium is a promising source of phytochemicals targeting specific oxidative stress-linked diseases, including cancer, diabetes and neurodegenerative disorders.