LC–MS/MS Profiling, Biological Activities and Molecular Docking Studies of <i>Simmondsia Chinensis</i> Leaves

This study aimed to assess the biological activities of Tunisian Simmondsia chinensis and characterize its potential bioactive compounds. Different extracts of S. chinensis were tested for their antioxidant, antibacterial, anti-α-amylase, and anti-acetylcholinesterase activities through in vitro assays. The methanolic extract exhibited the highest levels of antioxidant activity and total phenolic content (976.03 GAE/g extract) compared to the other extracts. Additionally, it demonstrated a substantial anti-acetylcholinesterase activity (PI=75 %) and potent antibacterial property, particularly against Enterococcus faecalis, Listeria monocytogenes, Bacillus cereus, Bacillus subtilis, and Salmonella enterica. The IC₅₀ values of ethyl acetate and methanolic extracts against α-amylase were 42 μg/mL and 40 μg/mL, respectively, indicating potent anti-diabetic effects. HPLC-ESI-MS/MS analyses identified flavonoids and lignans as the major phenolic compounds in the methanolic extract. To better comprehend the mechanisms behind inhibitory effects on α-amylase and acetylcholinesterase enzymes, a molecular docking study was conducted. Consequently, these findings indicate that S. chinensis is a highly valuable natural resource with potential industrial applications.