Free and bound phenolic extracts of <i>Schinus terebinthifolius</i> leaves: phytochemical profiling and <i>in vitro</i> – <i>in silico</i> bioactivity investigations

<i>Schinus terebinthifolius</i> Raddi (Brazilian pepper) is an edible plant traditionally used as food and medicine. Previous studies have been largely limited to preliminary screening. Herein, we report the first investigation on distinct phytochemicals and bioactivity potentials of bound (<b>LSTB</b>) and free phenolic (<b>LSTF</b>) extracts from its leaves. Flavonoids and saponins were identified as major constituents, and ultra-performance liquid chromatography-quadrupole time-of-flight mass spectrometry with tandem mass spectrometry putatively identified 94 and 42 compounds, respectively, including phenolics, flavonoids, alkaloids, terpenoids, saponins, and lignans. The extracts exhibited potent <i>α</i>-glucosidase inhibition (IC₅₀ 0.2-2.0 μg/mL), nitric oxide production inhibition (IC₅₀ 2.1-3.2 μg/mL), antioxidant activity (EC₅₀ 6.5-23.6 μg/mL), and cytotoxicity against cancer cell lines (IC₅₀ 11.8-155.1 μg/mL). Molecular docking of ten major compounds and Absorption-Distribution-Metabolism-Excretion-Toxicity (ADMET) analysis further supported their potential pharmacological relevance. These results highlight the leaf extracts of <i>S. terebinthifolius</i>, particularly the bound fraction, as promising sources for drug discovery and pharmaceutical applications.