Integrative Approaches to Uncover the Therapeutic Action of Huaiqihuang in Myocarditis: Network Pharmacology, Molecular Docking, and Molecular Dynamics

INTRODUCTION: Myocarditis (MC) is an inflammatory cardiomyopathy with high morbidity and mortality. Current treatment options for MC have limitations and side effects, necessitating the exploration of new therapies. Traditional Chinese Medicine (TCM), particularly Huaiqihuang Granules (HQH), has shown promise due to its anti-inflammatory, antioxidative, and anti-apoptotic properties. However, the application in cardiovascular diseases remains underexplored. METHODS: We employed network pharmacology, molecular docking, and Molecular Dynamics (MD) simulations to evaluate HQH's effects on MC. This involved identifying bioactive components and therapeutic targets, conducting enrichment analyses, and performing molecular docking and MD simulations to validate the interactions between HQH components and MC-related targets. RESULTS: A total of 57 bioactive components in HQH and 143 potential therapeutic targets for MC were identified. Enrichment analyses revealed that HQH's potential treatment effects on MC involve various processes and pathways, including response to lipopolysaccharide, peptidase activity, the extracellular region, and pathways in cancer. Molecular docking indicates that Physalin A, sibiricoside A_qt, zhonghualiaoine 1, and methylprotodioscin_qt, along with ALB, PTGS2, AKT1, ESR1, and MMP9, may serve as key therapeutic components and targets. MD simulations confirmed strong interactions between HQH's core components and MC-related targets, supporting their potential therapeutic effects. DISCUSSION: This study suggests that HQH exerts therapeutic effects against MC through multi-target mechanisms and stable targets. These findings provide valuable insights into alternative treatment strategies for MC, offering a foundation for further research and clinical exploration. CONCLUSION: This study confirms that HQH can influence MC through various active components and multiple therapeutic targets.