Integrated Metabolomics and Network Pharmacology Reveal the Active Components and Potential Health-Beneficial Mechanisms of Different Jujube (Ziziphus jujuba) Cultivars

The health benefits of jujubes are closely related to their active substances. In this study, the active substances in 'huizao' (HZ), 'junzao' (JZ), 'hamidazao' (HMDZ), 'kashigerexiaozao' (KSGEXZ) and 'yuanlingzao' (YLZ) jujube varieties were identified via ultrahigh-performance liquid chromatography-tandem mass spectrometry (UPLC-MS/MS). After identification, a total of 1583 metabolites were found in jujube fruits, covering 13 major categories including alkaloids, amino acids and their derivatives. Pairwise comparisons revealed 518-755 differentially abundant metabolites across cultivars, and each variety had its main dominant metabolites. Through network pharmacology, 141 potential disease-related bioactive compounds were screened out, and key compounds were identified through molecular docking. These substances bind to the key target TP53 through hydrogen bonding and hydrophobic interactions. Among them, catechin, naringenin, and coniferin had the strongest binding affinities. These data increase our understanding of the active components of jujube and provide valuable information for the sustainable cultivation of jujubes for health applications.