LC-MS-qTOF analysis and biological evaluation of Chrozophora tinctoria extracts: A novel attempt at integrating in vitro and in silico approaches

This manuscript investigates the phytochemical composition and biological potential of Chrozophora tinctoria extracts obtained with solvents of different polarities (ethyl acetate, ethanol, 70 % ethanol, and water). Comprehensive in vitro analyses revealed that ethanol and ethyl acetate extracts had the highest levels of phenolic and flavonoid compounds, which corresponded with strong antioxidant activity and significant inhibitory effects on key enzymes such as acetylcholinesterase, butyrylcholinesterase, α-amylase, α-glucosidase, and tyrosinase. Cytotoxicity tests on several human cell lines showed that the plant species tested did not exhibit cytotoxic activity. LC-MS-qTOF analysis identified bioactive components, with apigenin emerging as one of the most interesting compounds. An integrated in silico approach involving network pharmacology, molecular docking, and molecular dynamics simulations revealed strong and stable interactions between apigenin and therapeutic targets involved in neurodegenerative and metabolic processes. These findings could serve as an outline for future studies on the medicinal plant's potential.