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. 2025 Dec 4:32:103376.
doi: 10.1016/j.fochx.2025.103376. eCollection 2025 Dec.

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

Fengke Lin  1 , Qun Zhou  1 , Guochen Lin  2 , Zihao Liu  1 , Rui Zhao  1 , Binsheng Luo  3
Affiliations

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

Fengke Lin et al. Food Chem X. .

Abstract

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 (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 L. apetalum and highlight its potential for food and nutraceutical applications.

Keywords: Bioactivities; Chemical compositions; Chemometrics; Lepidium; Metabolomics; Nutraceutical potential.

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Conflict of interest statement

The authors declare that they have no known competing financial interests or personal relationships that could have appeared to influence the work reported in this paper.

Figures

Fig. 1
Fig. 1
PCA (A-C) and PLS-DA (A1-C1) analyses of VOs from GC–MS (A, A1) and NVEs from UPLC-QE-Orbitrap-HRMS in positive (B, B1) and negative (C, C1) ion modes. LA: L. apetalum, R: roots, St: stems, L: leaves, S: seeds, H: husks, QC: quality control.
Fig. 2
Fig. 2
Anti-inflammatory effects of VOs (A, B) and NVEs (C) from different parts of L. apetalum. Asterisks above columns indicate samples that were cytotoxic at the tested concentration. Different lowercase letters above the columns represent statistically significant differences among samples (p < 0.05). LA, L. apetalum; R, roots; St, stems; L, leaves; S, seeds; H, husks.
Fig. 3
Fig. 3
Cytotoxic effects of VOs (A) and NVEs (B) from different plant parts of L. apetalum against five human cancer cell lines. Different lowercase letters above the bars indicate statistically significant differences (p < 0.05) among samples for the same cell line. LA: L. apetalum, R: roots, St: stems, L: leaves, S: seeds, H: husks.
Fig. 4
Fig. 4
Antioxidant potential of VOs (A, B) and NVEs (C, D) from different parts of L.apetalum. LA: L. apetalum, R: roots, St: stems, L: leaves, S: seeds, H: husks.
Fig. 5
Fig. 5
Heatmaps showing correlations between bioactivities and differential metabolites detected by GC–MS (A) and UPLC-QE-Orbitrap-HRMS in negative (B) and positive (C) ion modes. Compound numbers in A correspond to Table 1, and those in B and C to Table S1. Values at the right indicate positive (above zero) or negative correlations (below zero) between metabolites and bioactivities.
See this image and copyright information in PMC

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