Bioactivities of Quinic Acids from Vitex rotundifolia Obtained by Supercritical Fluid Extraction

Acyl-quinic acids (AQAs), present in various plants with many health benefits, are regarded as therapeutic agents in the prevention and treatment of chronic and cardiovascular diseases. The molecular network-guided identification of ten AQA compounds, two new ( and ) and eight known compounds, were isolated from L. f. by using a newly applied extraction method. Their structures were determined through spectroscopic means, reaction mixtures, and modified Mosher and PGME techniques. These compounds were assessed for their anti-inflammatory and antioxidant capabilities. Notably, compounds , , , , , and exhibited notable DPPH radical scavenging activity. In LPS-induced HT-29 cells, compounds - significantly inhibited IL-8 production. Furthermore, compounds - and markedly suppressed NO production, while compounds - effectively inhibited IL-6 production in LPS-induced RAW264.7 cells. Western blot analyses revealed that compounds - , and reduced iNOS and COX-2 expression, and compounds - , , and also diminished the expression levels of p38 MAPK phosphorylation. Docking studies demonstrated the active compounds' binding affinity with the IL-8, iNOS, COX-2, and p38 MAPK proteins through interactions with essential amino acids within the binding pockets of complexes. The findings suggest that compounds , , , , , and , and compounds - , and , hold promise as potential therapeutic agents for treating antioxidative and inflammatory diseases, respectively.