LC-HRMS metabolomic profiling of Anisosciadium lanatum and Its antioxidant and phytotoxic potential

Our study aims to explore the antioxidant and allelopathic effects of ethanolic and aqueous extracts of Anisosciadium lanatum. Antioxidant assays were assessed using 2,2-diphenyl-1-picrylhydrazyl (DPPH), 2,2'-Azino-bis (3-ethylbenzothiazoline-6-sulfonic acid (ABTS), and β-carotene bleaching methods. The phytotoxic effect was analyzed against seeds of Triticum aestivum L., Raphanus sativus L., and Lens culinaris L. The in silico study was performed using the Auto Dock 4.2 software package. The aqueous extract exhibited the highest antioxidant capacity with IC₅₀ values of 13 µg/mL, 8 µg/mL, and 50 µg/mL for DPPH, ABTS+, and β-carotene bleaching, respectively. This sample had the highest levels of total flavonoids, total phenolics, and total tannin content. The aqueous extract significantly stimulated wheat stems and roots at low concentrations, while it showed significant inhibition at high concentrations. Using Liquid Chromatography-High Resolution Mass Spectrometry, sixty compounds were tentatively identified in the investigated species Anisosciadium lanatum, and based on currently available literature, these compounds have not been previously reported in the Anisosciadium genus. The most abundant compounds based on relative peak areas in the ethanolic sample were 2'',3''-Di-O-p-coumaroylafzelin, kaempferol 3-O-β-D-galactoside, and procyanidin B6, whereas luteolin 4'-O-glucoside, myricetin 7-rhamnoside, and 3-methylellagic acid 8-rhamnoside showed the highest relative abundances in the aqueous extract. Procyanidin B6 demonstrated the highest binding affinity toward 4-hydroxyphenylpyruvate dioxygenase, showing a binding energy of -10.6 kcal/mol, while myricetin 7-rhamnoside (-5.4 kcal/mol) exhibited the most favorable binding affinity toward Human peroxiredoxin 5, revealing its prospectivity as a potent inhibitor. Our findings confirm that A. lanatum is a rich source of bioactive molecules with significant antioxidant and allelopathic effects.