Potent In Vitro Anticancer and Enzyme Inhibitory Activities of Anthemis fumariifolia Boiss: LC–MS/MS Fingerprinting Coupled With Network Pharmacology and Molecular Simulations

ABSTRACT This study reported the chemical content and associated biological activity of Anthemis fumariifolia Boiss ( A. fumariifolia ). According to the results, a significant cytotoxic activity of the plant extract was observed against the human breast cancer cell line (MCF‐7) and human colon adenocarcinoma cell line (HT‐29) compared to the normal human umbilical vein endothelial cells (HUVEC). Antioxidant activity of A. fumariifolia was comprehensively determined using in vitro assays. Enzyme inhibitory effect was examined for glutathione‐ S ‐transferase (GST) and angiotensin‐converting enzyme (ACE). The enzyme inhibition IC 50 values were measured as 2.34 µg/mL ( r 2 = 0.8693) for ACE and 2.40 µg/mL ( r 2 = 0.8021) for GST. Moreover, major phenolic compounds were detected to be vanillic acid (12.07 µg/mL), chlorogenic acid (4.97 µg/mL), and trans ‐ferulic acid (4.48 µg/mL) by using LC–MS/MS technique. In addition, network pharmacology identified key cancer‐related targets, including EGFR, STAT3, CASP3, and PTGS2. Gene ontology (GO)/Kyoto Encyclopedia of Genes and Genomes (KEGG) analyses indicated that the compounds are involved in apoptosis and oxidative stress. Molecular docking showed that chlorogenic acid strongly binds to all targets, and 100‐ns molecular dynamics simulations confirmed the stability of the ligand–protein complexes. These findings support the high potential of A. fumariifolia as a natural source for the further plant‐based pharmaceutical studies.