Search

Zanthoxylum plants are usually deciduous trees or shrubs of Rutaceae , as industrial crops widely cultivated in China. Three representative Zanthoxylum species, Z. bungeanum , Z. schinifolium , and Z. armatum , are well-known for their pericarps rich in bioactive compounds and can be utilized as functional additives or phytomedicine. These mentioned Zanthoxylum species are distributed and intermixed with each other as " Zanthoxylum " on markets, which creates obstacles for consumers to identify them. In the present study, 49 batches of Zanthoxylum extracts were examined for anti-inflammatory activity and then employed in acquiring corresponding multi-constituent profiles by UHPLC-Q-Orbitrap-HRMS and UHPLC-MS/MS. The obtained data were further used for the construction of extreme gradient boosting (XGBoost) classification and regression models. A Shapley additive explanations (SHAP) algorithm was subsequently applied to interpret the XGBoost classification/regression model output for desirable information. Isoquercitrin, rutin, and arctigenin were identified as the important chemical markers for discriminating Zanthoxylum origins through the classification algorithm. Furthermore, six constituents, consisting of hydroxy- γ -sanshool, avicularin, bergapten, rutin, scopoletin, and narcissoside, were screened for their major anti-inflammatory activity by modeling using the regression approach. Unraveling the diversities and connections of constituents and biological activities in these three species could contribute to their reasonable industrial and medicinal applications. [Display omitted] • Chemical profiling of three Zanthoxylum species was depicted. • Anti-inflammatory effects of Zanthoxylum extracts and phytochemicals were evaluated. • XGBoost and SHAP were used to classify species and identify bioactive metabolites. • Three chemicals were identified for discriminating against three Zanthoxylum species. • Six chemicals contribute to the major anti-inflammatory potential of Zanthoxylum. [ABSTRACT FROM AUTHOR]

• The molecular networking and in silico annotation methods were applied for the variables annotation in Zanthoxlyum samples. • Two in silico annotation tools, NAP and ClassyFire, helped the global classification of metabolites. • Hesperidin and poncirin were tentatively annotated as the discriminant markers between Zanthoxlyum samples. • Z. bungeanum and Z. piperitum were more closely related than Z. schinifolium. In liquid chromatography-mass spectrometry (LC-MS) metabolomics, data matrices with up to thousands of variables for each ion peak are subjected to multivariate analysis (MVA) to assess the homogeneity between samples. The large dimensions of LC/MS datasets hinder the identification of the discriminant or the metabolic markers. In the present study, the molecular network (MN) approach and two in silico annotation tools, network annotation propagation (NAP) and the hierarchical chemical classification method, ClassyFire, were used to annotate the metabolites of three Zanthoxylum species, Z. bungeanum , Z. schinifolium and Z. piperitum. The in silico annotation results of the MN nodes and the MVA variables were combined and visualized in loading plots. This approach helped intuitive detection of the variables that greatly contributed to the separation of the samples in the score plot as discriminant or metabolic markers, thereby allowing rapid annotation of two flavanone derivatives. [ABSTRACT FROM AUTHOR]

• Mass fragmentation behavior of two sanshoamides isomers was firstly proposed. • Totally 23 compounds were identified in Sichuan pepper by UHPLC-Q-TOF. • Sanshoamides constituted the predominated α-glucosidase inhibitors profile. • Excellent α-glucosidase inhibition was found on two sanshoamides isomers. Sichuan pepper, commonly used as a food seasoning, possesses unique anti-diabetic properties. This study uses ultra-high performance liquid chromatography coupled with quadrupole time-of-flight tandem mass spectrometry (UHPLC-Q-TOF) to elucidate the chemical profile of Sichuan pepper. Further, an ultra-filtration was coupled with UHPLC-Q-TOF to screen the α-glucosidase inhibitors (AGIs) for the first time. Results confirmed significant variation in the content of hydroxyl-α-sanshool (HAS) (44.27–115.28 mg/g DW) and hydroxyl-β-sanshool (HBS) (0.36–1.22 mg/g DW). A total of 23 compounds were identified by UHPLC-Q-TOF. Among these, eleven sanshoamides predominantly constituted AGIs. It is worth noting that both HAS and HBS demonstrated the significantly higher inhibition of α-glucosidase activity (IC 50 = 9.5 and 18.6 μg/mL), approximately 13∼25 times higher than that of acarbose (IC 50 = 241 μg/mL). This study provided vital phytochemical information on Sichuan peppers, which could be applied to the management of type-2 diabetes mellitus. [ABSTRACT FROM AUTHOR]