Based on 1H NMR and LC-MS metabolomics reveals biomarkers with neuroprotective effects in multi-parts ginseng powder

In the absence of appearance features, it is becoming increasingly difficult to accurately distinguish botanical herbal powders from different families or parts of the plant. In this study, we explored the biomarkers with neuroprotective effects in multi-parts ginseng based on metabolite content changes and biological functions. First, using 1H NMR and LC-MS metabolomics techniques and multivariate statistical analysis techniques to analyze the differential metabolites (DMs) in ginseng main root (TR), lateral root (LR) and Rhizome (RZ). Also, the analysis of 14 differential metabolites (DMs) using network pharmacology yielded 23 core targets associated with neuroprotective diseases, the KEGG pathway was enriched for 117 signaling pathways and 184 enrichment processes were shown in the GO analysis. Combined with the correlation analysis of primary differential metabolites (PDMs) and secondary differential metabolites (SDMs) content and network activity, we finally identified three biomarkers in different parts of ginseng, namely sucrose, ginsenoside Rb1, and ginsenoside Rb3. Finally, the three biomarkers were validated by molecular docking and SH-SY5Y survival, and the results showed that sucrose, ginsenoside Rb1 and ginsenoside Rb3 exhibited favorable activity results in neuroprotective functions. The results of this study reveal the overall differences in the DMs of the three parts of ginseng, and three biomarkers can help identify different parts of ginseng powder, to avoid illegal substitution when ginseng is used in medicine. At the same time, it also provides a reference method for screening biomarkers that can distinguish different parts of traditional Chinese medicine.