Abstract
This study explores the variation in the content of major phenolic acid components in dandelions from different regions, and the potential molecular mechanisms underlying their anti-inflammatory activity. High-performance liquid chromatography (HPLC) was employed to analyze dandelion leaves collected from four different regions in Hebei Province across eight harvest periods. The results indicated that chlorogenic acid had the highest content (0.334-1.963%), suggesting that this could be a key evaluation index for dandelion leaf harvesting. Further molecular docking and molecular dynamics simulations revealed that chlorogenic acid, caffeic acid, and chicoric acid could competitively bind to the key amino acid residues (e.g., PHE-151, ILE-117) of the MD-2 protein, thereby preventing the insertion of lipopolysaccharides (LPSs) and inhibiting the formation of the TLR4/MD-2 complex, which elucidates their potential anti-inflammatory mechanism. Moreover, environmental factors significantly influenced the accumulation of phenolic acids in dandelions, with temperature, precipitation, soil pH, and altitude showing correlations with the content variation of major phenolic acids. These findings provide a scientific basis for determining the optimal harvesting period of dandelion leaves, and offer new insights into the anti-inflammatory mechanisms of phenolic acids.