Organ-specific phytochemical profiling and biological activities of Asphodelus aestivus L.: Integrating in vitro assays, DFT analysis, molecular docking, and network pharmacology.

Asphodelus aestivus L. is a traditionally used medicinal plant with significant therapeutic and nutritional value. This study investigated the phytochemical composition, antioxidant activity, phenolic and flavonoid contents, cytotoxic effects, and nutritional profile of different organs of A. aestivus L. extracted with aqueous, methanol, and 80% ethanol. Major bioactive compounds were further evaluated using DFT analysis, molecular docking, and network pharmacology approaches, including GO-BP and KEGG pathway enrichment analyses. LC-ESI-MS/MS analysis identified chlorogenic acid, p-coumaric acid, vanillin, trans-ferulic acid, and gentisic acid as the major phenolic compounds, with chlorogenic acid being the predominant constituent across most plant organs and extracts. Leaf extracts, particularly the methanol extract, exhibited the strongest antioxidant activity in both DPPH and ABTS assays, whereas stem and flower extracts showed the weakest activities. Among all plant organs, leaf extracts showed the greatest accumulation of phenolics and flavonoids. ICP-MS analysis demonstrated a mineral-rich profile in the leaves, dominated by K, Ca, Na and Mg. Among the extracts, the aqueous leaf extract showed the highest cytotoxicity against A549 cells while exhibiting low toxicity toward healthy L929 cells. DFT analysis revealed comparable electronic properties among the major compounds, with sinapic acid exhibiting the strongest electron-donating ability. The docking analysis identified chrysin and chlorogenic acid as the compounds with the most favorable predicted interactions toward AChE and BChE, respectively; GO-BP and KEGG analyses revealed enrichment of inflammation, apoptosis, and cancer-related pathways targeted by the identified phenolic compounds. Overall, the integrated in vitro and in silico findings demonstrate that A. aestivus L. represents a valuable natural resource with significant potential for the development of functional foods, nutraceuticals, and novel therapeutic agents.