Potential molecular mechanism of qingying decoction against monkeypox via network pharmacology and molecular docking

• Network pharmacology and molecular docking approach are applied to explore the potential molecular mechanism of Qingying Decoction (QYD) of traditional Chinese medicine (TCM) in the treatment of Monkeypox (MPX). Common targets (CTs) of QYD and MPX were obtained to build the network of TCM-BICs-CTs, molecular docking demonstrated that the key target proteins bound to the BICs of QYD in a stable manner. • This study indicates that QYD or its active components may be candidate drugs for the treatment of MPX. The global spread of monkeypox virus (MPXV) has exposed the scarcity of targeted therapeutic agents, highlighting an urgent medical need. Qingying Decoction (QYD) is one of the traditional Chinese medicine (TCM) formulas recommended for the treatment of monkeypox in the Guidelines for the Treatment of Monkeypox (2022 Edition) issued by the National Health Commission (NHC) of the People’s Republic of China. However, its potential molecular mechanism against MPXV remains unclear, and in-depth exploration is urgently needed to tap its therapeutic potential. This study integrated network pharmacology and molecular docking techniques: bioactive components (BICs) of QYD were screened and their targets predicted; MPXV-related targets were obtained from databases and datasets; common targets of QYD and MPXV were identified, followed by GO/KEGG enrichment analysis; a protein-protein interaction (PPI) network was constructed to screen hub targets, and "TCM-BIC-target-pathway" related networks were built; finally, molecular docking was used to verify the binding ability between core components and targets. A total of 591 BICs of QYD were screened out, and 78 common targets between QYD and MPXV were identified. These common targets were significantly enriched in immune and inflammatory-related pathways such as TLR, TNF, and NF- κ B; meanwhile, 15 key BICs and 8 key targets were screened. Molecular docking results showed that core BICs including cis-ferulic acid, ferulic acid methyl ester, and kaempferol had strong binding ability to key targets such as NFKB1 and PTGS2. QYD exerts synergistic anti-MPXV effects through a "multi-component, multi-target, multi-pathway" mode. Its core components act on key targets to regulate core pathways, with effects of reversing viral immune evasion, blocking viral invasion, and alleviating inflammatory storms, and it outperforms some other traditional Chinese medicine formulas. This study provides a theoretical basis for the development of TCM-based anti-MPXV therapies, but further in vitro and in vivo experiments are needed to verify the efficacy and mechanism of its core components.