基于网络药理学、分子对接与分子动力学模拟的三黄四物汤治疗慢性盆腔炎作用机制研究OA

Objective Utilizing network pharmacology to identify potential therapeutic targets and signaling pathways of Sanhuang-Siwu-Tang(SST)in treating chronic pelvic inflammatory disease(CPID),and to elucidate its underlying mechanisms.Methods Active compo-nents of SST and CPID-related targets were retrieved from traditional Chinese medicine and disease databases.Common targets were screened,and a component-target network was constructed,followed by Gene Ontology(GO)functional analysis and Kyoto Encyclope-dia of Genes and Genomes(KEGG)pathway analysis.Molecular docking and molecular dynamics simulation techniques were employed to investigate interactions between key components and specific targets.Results A total of 44 active components of SST and 22 common targets for CPID were identified.Core targets included IL-6,CCND1,CASP3,VEGFA,and FOS,which are involved in biological pro-cesses such as receptor activity and gene transcription.Enriched pathways were primarily inflammation-related,including IL-17,TNF,AGE-RAGE,and NF-κB signaling pathways.Molecular docking revealed that components such as paeoniflorin and oleanolic acid formed stable binding interactions with key targets(CCND1,ESR1,e.g.).Molecular dynamics simulations further confirmed the stability of the oleanolic acid-ESR1 complex.Conclusion SST exerts therapeutic effects against CPID through synergistic actions of multiple components,targets,and pathways.