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Objective: Qu's formula 3 (QUF3) is a patented Chinese herbal medicine used to alleviate anxiety disorders during in vitro fertilization-embryo transfer (IVF-ET). This study aimed to identify the potential active constituents and molecular mechanisms of action of QUF3 in alleviating anxiety disorders during IVF-ET. Methods: The active constituents of QUF3 were identified from the Traditional Chinese Medicine Systems Pharmacology Database and Analysis Platform and literatures. Potential targets of anxiety disorder and IVF-ET were identified using GeneCards, Online Mendelian Inheritance in Man, and the UniProt Database. Protein-protein interaction (PPI) network, gene ontology (GO), and Kyoto Encyclopedia of Genes and Genomes (KEGG) enrichment analyses were performed to identify the potential mechanisms. Molecular docking and molecular dynamics (MD) simulations were performed to visualize and verify the results. Results: Quercetin, sophoranol, luteolin, kaempferol, and neurotoxin inhibitors were identified as the TOP 5 active constituents of QUF3. Forty common targets were shared among QUF3, anxiety disorders, and IVF-ET. Tumour necrosis factor, interleukin-6, vascular endothelial growth factor A, epidermal growth factor, interleukin-1B, cellular tumour antigen p53, matrix metalloproteinase-9, and oestrogen receptor were identified as the TOP 8 potential targets through PPI analysis. A total of 697 biological processes, 20 cellular components, and 54 molecular functions were identified. Further, 91 KEGG pathways were revealed to be enriched. The TOP 5 active constituents were verified to have good binding activity with the TOP 8 potential targets using molecular docking and MD simulations. Conclusions: The mechanism of QUF3 in alleviating anxiety disorders in patients undergoing IVF-ET may be related to the interleukin-17 and tumour necrosis factor signalling pathways, inhibiting inflammatory responses and antioxidants, which may provide a solid foundation for the clinical application and further study of QUF3. |
