A thorough exploration of the chemical profile and biological potential of Epilobium parviflorum extracts using HPLC-ESI-Q-TOF-MS technique along with in vitro and in silico analysis

Plants within the genus Epilobium (family Onagraceae) have been traditionally utilized to address various health issues such as benign prostate hyperplasia, coughs, and disorders of the kidney and urinary tract. This study aimed to explore the phytochemical composition along with the antioxidant and enzyme inhibitory properties of extracts derived from both the aerial parts and roots of E. parviflorum. The main compounds identified were gallic acid, ellagic acid, ellagitannin, and myricetin-O-deoxyhexoside, which were found in significant quantities in the polar extracts of the aerial parts. These polar extracts demonstrated remarkable antiradical, ions reducing and chelating properties. Conversely, the EtOH extract from the roots showed the greatest inhibition of acetylcholinesterase (2.98 mg galanthamine equivalents (GALAE)/g) and butyrylcholinesterase (3.47 mg GALAE/g). The most effective anti-tyrosinase activity was observed with the 70% EtOH extract from both parts (69.30 and 65.92 mg kojic acid equivalents (KAE)/g; p≥0.05). The best inhibitory effect on human carbonic anhydrase isoenzymes I and II, was recorded from the EtOH extract of the aerial parts and the EtOAc extract of the root (IC50 31.93 μg/mL). Moreover, molecular docking, 100 ns molecular dynamics (MD) simulations, and MM/GBSA-based binding free energy analyses were conducted to substantiate the multi-target interaction potential of the phytochemicals, unveiling critical residue-level interaction patterns and affirming the thermodynamic favorability of the most stable complexes. These findings underscore the promise of E. parviflorum as a valuable natural source of antioxidants and enzyme inhibitors with potential applications in food, pharmaceutical and cosmetic industries. • A comprehensive study on two parts of Epilobium parviflorum was performed for the first time. • Gallic and ellagic acids were the main components. • Ethanol and ethanol/water extracts exhibited remarkable antioxidant ability. • Extracts significantly inhibited the cholinesterase and tyrosine enzymes. • In silico analysis was revealed the strongest binding energy between components and enzymes was reflected. • The plant can be useful for designing health-promoting applications.