基于网络药理学及分子动力学的炮姜止血作用机制OA

Objective By integrating network pharmacology,molecular simulation,and bioinformatics techniques,this study endeavors to elucidate the potential hemostatic mechanisms of Zingiberis Rhioma praeparatum.Molecular docking and molecular dynamics simulations will be performed on the key hemostatic components and their corresponding targets of Zingiberis Rhioma praeparatum,aiming to offer solid data-based evidence for its clinical utilization.Methods Using GC-MS analysis,37 volatile components were isolated and identified from processed Zingiberis Rhioma praeparatum.Common targets associated with both these components and hemostasis were screened using the SwissTargetPrediction,GeneCards,and DisGeNET databases.Protein-protein interaction and"drug-component-target"networks were constructed with the String database and visualized using Cytoscape 3.9.1 software,followed by topological analysis to identify core targets.Gene Ontology(GO)and Kyoto Encyclopedia of Genes and Genomes(KEGG)pathway enrichment analyses were performed using the Metascape database.Molecular docking and molecular dynamics simulations were carried out with MOE and Gromacs 2023 software,respectively.Results 216 common targets related to processed Zingiberis Rhioma praeparatum components and hemostasis were identified.Key targets with high degree values included CCND1,ESR1,PTGS2,and MMP9.The analysis suggested the hemostatic mechanism involves biological processes such as hormone response and protein phosphorylation.Furthermore,these targets were significantly enriched in pathways including Th17 cell differentiation,neuroactive ligand-receptor interaction,and dopaminergic synapse.Molecular docking and dynamics simulations indicated that components like citronellyl acetate exhibited strong binding affinity for ESR1,PTGS2,and MMP9.Specifically,citronellyl acetate formed a stable complex with the MMP9 protein,characterized by favorable hydrogen-bond interactions.Conclusion Zingiberis Rhizoma praeparatum may exert its hemostatic effect by regulating gene targets such as ESR1,PTGS2,and MMP9 in pathways including Th17 cell differentiation and neuroactive ligand-receptor interaction through components like citronellyl acetate.