Investigating the therapeutic mechanism of Asarum for oral ulcer from a network pharmacology perspective

This study was designed to explore the underlying mechanisms of Asarum in treating oral ulcers (OU) by integrating network pharmacological analysis, the gene expression omnibus database, molecular docking, and dynamics simulation techniques. Network pharmacology was used to identify core targets of the active components of Asarum for OU treatment. Subsequently, single-cell genomic analysis was performed to investigate the distribution and expression of these core targets in oral mucosal tissue cells. Molecular docking was employed to assess the binding affinity between Asarum's active ingredients and the identified core targets. Transcriptomic data were used to validate the differential expression of these core targets in OU. Finally, molecular dynamics simulations were conducted on promising binding systems to evaluate the stability of their interactions. Eight active pharmacological ingredients of Asarum were identified, along with 135 corresponding gene targets. Intersection analysis of OU-related gene targets resulted in 92 drug-disease interaction genes. The CytoNCA plugin was used to select 14 core targets. Molecular docking simulations indicated moderate-to-strong binding affinities between these core targets and the active ingredients of Asarum. Differential expression analysis of OU data from the gene expression omnibus database revealed that CYP3A4 and AKT1 were differentially expressed in the disease group, providing an effective diagnostic model. Molecular dynamics simulations further demonstrated that the CYP3A4-kaempferol complex exhibited superior stability. Our study successfully predicted the potential targets of Asarum in the treatment of OU and provided a comprehensive exploration of their mechanisms of action. Among the active ingredients, kaempferol and the target gene CYP3A4 appear to hold the greatest promise for therapeutic applications in OU treatment. This study lays a strong foundation for future studies on the efficacy of Asarum in treating OU.