Phytochemical Profiling, Molecular Docking Study, and Gastroprotective Effect of Matricaria chamomilla L. Aqueous Extract in Ethanol-Induced Gastric Ulcer in Mice

While Matricaria chamomilla L. is renowned for its medicinal properties, most research has focused on its essential oils or organic extracts, neglecting the traditionally used aqueous preparation. This study investigated the chemical composition and the molecular interactions of phenolic compounds in chamomile aqueous extract (CAE), focusing on its unique water-soluble components. CAE, prepared from dried chamomile flowers, was analyzed by UHPLC-DAD-ESI-MS, revealing 19 phenolic constituents dominated by flavonoids and phenolic acids. In silico studies of the major compounds -trans-3,5-di-O-caffeoylquinic acid, myricetin-3-O-glucoside, and 4-O-caffeoylquinic acid, showed high binding affinities (-7.5 to -10.4 kcal/mol) via hydrogen bonding with the catalytic residues of cyclooxygenase-2, metalloproteinase-9, and gastric H+/K+ ATPase, providing a mechanistic of analytical findings. These computational findings were supported by in vitro antioxidant and anti-inflammatory assays and in vivo evaluation in ethanol-induced gastric ulcer mouse models. CAE treatment provided exceptional protection (99% at 500 mg/kg) and reduced the ulcer index from 4.5 to 0.24, significantly outperforming conventional omeprazole treatment. Histopathology confirmed improved mucosal integrity and reduced tissue damage. This work represents the first study combining phytochemical profiling of chamomile aqueous extract with multi-target molecular docking and in vivo validation of its gastro-protective efficacy.