Chemical characterization and bioactivity assessment of Erodium cedrorum subsp. salmoneum extracts supported by in silico analysis

The growing interest in natural products, particularly as food additives and pharmaceutical raw materials, is making research into discovering new sources especially important. Erodium cedrorum subsp. salmoneum (family Geraniaceae) is used traditionally to cure many ailments like diabetes and gastro-intestinal diseases. Within this background, the current study was designed to investigate, for the first time, the chemical composition, antioxidant and enzyme inhibitory poroperties of different extracts from the aerial parts and roots of E. cedrorum. Results revealed that the aqueous extract of the aerial parts accumulated the highest total phenolic (85.35 mg GAE/g) and flavonoids (28.65 mg RE/g) contents. A total of 61 and 45 compounds, belonging mainly to phenolic acids and flavonoids, were tentatively identified in the aerial parts and roots extracts respectively. The aqueous extract from the aerial parts exerted the highest antiradical, ions reducing and chelation properties. The EtOH and 70% EtOH extracts of the two organs recorded the best anti-acetylcholinesterase activity (2.18 -2.41 mg GALAE/g; p >= 0.05) while those of the roots recorded respectively the best anti-butyrylcholinesterase and antityrosinase activities. The most potent antibacterial activity was exhibited by the 70% EtOH extracts from aerial parts and the pure EtOH extracts from roots. In contrast, ethyl acetate extracts from both plant parts showed only marginal activity. Among the tested strains, the highest susceptibility was observed against C. sporogenes ATCC 19404, C. bifermentans ATCC 638, S. aureus ATCC 6538, S. aureus ATCC 43300 (MRSA), C. diphtheriae PCM 506, and H. pylori ATCC 43504. The extracts were also examined for their anti-cancer potential on the HeLa, AGS and SKOV-3 cell lines, as well as a non-cancerous cell line. The ethyl acetate extract of the roots exhibited the most potent anti-cancer activity, with the lowest IC50 values. In addition, selected top-ranked complexes against AChE, alpha-amylase, representative bacterial and oncogenic targets were further evaluated by molecular docking and 100 ns molecular dynamics (MD) simulations, indicating overall conformational stability and persistent binding. In conclusion, these results position E. cedrorum as a valuable natural source of antioxidant and enzyme-inhibitory agents, meriting further exploration for drug development purposes.