Exploring the Mechanism of Paeonia veitchii Lynch in Treating Dysmenorrhea Based on Network Pharmacology, Untargeted Metabolomics, Molecular Docking, and Molecular Dynamics Simulation

Objective This study aimed to explore the mechanism of Paeonia veitchii Lynch in the treatment of dysmenorrhea based on network pharmacology, non-targeted metabolism, molecular docking and molecular dynamics simulation, so as to provide theoretical reference for follow-up experimental research. Methods UPLC-MS/MS was used todetect and analyze the metabolites in the roots of Paeonia veitchii Lynch collected from Datong Baoku Forest Farm. The active ingredients corresponding to dysmenorrhea were screened from the TCMSP database and compared with the identified metabolites. Potential targets were predicted by TCMSP and Uniprot, asthma-related targets were obtained from GeneCards, common targets were selected, protein interaction networks were constructed by Cytoscape and STRING, and functional enrichment analysis was performed by DAVID. The first three active components with the largest number of targets were molecularly docked with the first 10 key related targets, and molecular dynamics simulations were performed on the first three complexes with the strongest binding force. Results A total of 751 metabolites were identified in 20 samples, of which 22 were active components related to the treatment of dysmenorrhea, corresponding to 286 component-relatedtargets and 268 dysmenorrhea-related targets. Among them, 54 were common core targets, and luteolin, oleic acid and progesterone had the most correlation with targets. The results of molecular docking and molecular dynamics simulation further proved the reliability of the potential targets. Conclusion This study reveals that the key bioactive constituents of Paeonia veitchii Lynch (luteolin, progesterone and oleic acid) could target hub proteins AKT1, TNF, IL6, IL1B and INS, thereby alleviating dysmenorrhea. The above findings offer theoretical support for follow-up mechanistic validation experiments.