Investigation of pharmacodynamic material basis of Anemarrhenae Rhizoma and its processed products based on plant metabolomics and molecular docking technology

Rationale Anemarrhenae Rhizoma (AR) has been an often used traditional Chinese medicine (TCM) for a long time. Its salt‐processed form is one of the most common application forms. Modern pharmacological research has shown that the salt‐processed product has various significantly enhanced pharmacological activities. However, the pharmacodynamic material basis of this change is not yet known. The aim of this study was to develop a strategy to screen pharmacodynamic substances in AR and salt‐processed AR (SAR). Methods An integrated strategy combining plant metabolomics with molecular docking technology was established to screen pharmacodynamic substances. The plant metabolomics analysis was performed to select the chemical markers between AR and SAR. Then, molecular docking technology was applied to explore the relationship between chemical markers and diabetes targets (α‐glucosidase). Finally, potential quality control markers were screened. Results There were significant differences in the quantification of nine steroidal saponins between AR and SAR. The results of plant metabolomics analysis showed a quite clear discrimination including 29 chemical markers between AR and SAR. Taking the hypoglycemic activity into consideration, 16 steroidal saponins were selected as potential quality markers. Conclusions The developed method not only supplied an optional solution to search for pharmacophores in AR and SAR, but also provided a foundation for the study of the differential components and pharmacodynamics in various processed products of TCMs.