Phytochemical profiling of Lepidium apetalum using GC/LC-MS metabolomics coupled with chemometric and bioactivity analyses

<i>Lepidium apetalum</i> is valued for its food and medicinal uses; however, research on its chemistry and bioactivities remains limited. This study investigated volatile oils (VOs) and non-volatile extracts (NVEs) from different plant parts. GC-MS identified 111 volatiles dominated by nitrogen- (1.99-70.38 % across plant parts), sulfur- (5.65-62.07 %), and terpenoid-type compounds (0.28-61.06 %). UPLC-QE-Orbitrap-HRMS characterized 573 metabolites, including fatty acids, amino acids, and phenylpropanoids. PCA and PLS-DA revealed significant metabolic differences, identifying 26 differential compounds from GC-MS and 88 from LC-MS. Bioactivity variations were notable: root and husk VOs showed the strongest NO inhibition (IC₅₀ 1.34-2.24 μg/mL), leaf NVE was most active against HL-60 cells (IC₅₀ 82.10 μg/mL), and seed and husk extracts exhibited the highest antioxidant activity (IC₅₀ 143.69-874.43 μg/mL). Correlation analysis identified key metabolites, including benzyl isothiocyanate and erucin, as strongly linked to bioactivities. These findings expand phytochemical knowledge of <i>L.</i> <i>apetalum</i> and highlight its potential for food and nutraceutical applications.