Qu's Formula 1 for Anxiety and Depression in PCOS: A Computational Network Pharmacology, Molecular Docking, and Molecular Dynamics Study.

Qu's Formula 1 (QUF1), a patented Chinese herbal medicine, has shown clinical potential in alleviating anxiety and depression in patients with polycystic ovary syndrome (PCOS). This study aimed to investigate potential molecular mechanisms associated with QUF1 using network pharmacology, molecular docking, and molecular dynamics (MD) simulations. Active constituents and potential therapeutic targets of QUF1 were identified using TCMSP and BATMAN-TCM, while PCOS-, anxiety-, and depression-related targets were retrieved from GeneCards, OMIM, and DrugBank. Overlapping targets were used to construct a herb-constituent-target network, followed by Gene Ontology (GO) and Kyoto Encyclopedia of Genes and Genomes (KEGG) enrichment analyses to identify relevant pathways. Molecular docking and 100 ns MD simulations were subsequently used to assess predicted interactions and structural stability between selected constituents and key targets. A total of 76 common targets were identified at the intersection of QUF1 and the disease-related target sets. Protein-protein interaction (PPI) analysis highlighted ALB, TNF, AKT1, IL-6, and ESR1 as key network targets, while KEGG enrichment identified the PI3K-Akt, HIF-1, and FoxO signaling pathways among the relevant pathways. Molecular docking and MD simulations further indicated favorable predicted interactions and generally stable structural behavior for the selected compound-target complexes. These findings support a computational hypothesis that QUF1 may act through a multi-compound, multi-target network associated with inflammatory regulation in PCOS-related anxiety and depression. The results provide a theoretical framework for subsequent experimental and pharmacokinetic validation.