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 (<b>5</b> and <b>7</b>) and eight known compounds, were isolated from <i>V. rotundifolia</i> 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 <b>1</b>, <b>3</b>, <b>4</b>, <b>6</b>, <b>8</b>, and <b>9</b> exhibited notable DPPH radical scavenging activity. In LPS-induced HT-29 cells, compounds <b>2</b>-<b>7</b> significantly inhibited IL-8 production. Furthermore, compounds <b>3</b>-<b>5</b> and <b>7</b> markedly suppressed NO production, while compounds <b>1</b>-<b>10</b> effectively inhibited IL-6 production in LPS-induced RAW264.7 cells. Western blot analyses revealed that compounds <b>3</b>-<b>5</b>, and <b>7</b> reduced iNOS and COX-2 expression, and compounds <b>2</b>-<b>5</b>, <b>7</b>, and <b>8</b> 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 <b>1</b>, <b>3</b>, <b>4</b>, <b>6</b>, <b>8</b>, and <b>9</b>, and compounds <b>3</b>-<b>5</b>, and <b>7</b>, hold promise as potential therapeutic agents for treating antioxidative and inflammatory diseases, respectively.