Active compounds in a herbal bath powder alleviate lipopolysaccharide-induced macrophage inflammation

Pelvic inflammatory disease (PID) is an inflammatory condition driven by bacterial infection. Lipopolysaccharides (LPS) derived from pathogens such as Escherichia coli and Bacteroides fragilis can activate macrophages and induce persistent pelvic inflammation. This study aimed to screen for active compounds with anti‑inflammatory activity relevant to bacterial LPS-driven inflammation associated with PID from Huoluo Qufeng Bath Powder (HQBP), a traditional Yao medicinal bath formula, using network pharmacology, molecular docking, molecular dynamics simulation, and in vitro experiments with LPS‑stimulated RAW264.7 macrophages. Network pharmacology results predicted three compounds (quercetin, kaempferol, and wogonin) and suggested that these compounds may potentially target PTGS2, ESR1, and AR through putative modulation of the AGE‑RAGE and PI3K‑Akt pathways. Molecular docking showed binding energies ranging from − 10.230 to − 5.916 kcal·mol −1 to the core target proteins, and molecular dynamics simulation further validated the dynamic stability of the PTGS2 complexes with each compound. In vitro experiments revealed that the three compounds were non‑cytotoxic, differentially inhibited NO production, and downregulated the production of TNF‑α, IL‑1β, and IL‑6. These results suggest that the active compounds in HQBP, namely quercetin, kaempferol, and wogonin, may exert regulatory effects on PID-related inflammatory targets, supporting the potential value of Yao medicinal bath resources for further investigation.