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

Lepidium apetalum 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 (IC 50 1.34–2.24 μg/mL), leaf NVE was most active against HL-60 cells (IC 50 82.10 μg/mL), and seed and husk extracts exhibited the highest antioxidant activity (IC 50 143.69–874.43 μg/mL). Correlation analysis identified key metabolites, including benzyl isothiocyanate and erucin, as strongly linked to bioactivities. These findings expand phytochemical knowledge of L. apetalum and highlight its potential for food and nutraceutical applications.