The mechanism of action of the mixture of gallnut and polyhexamethylene biguanide hydrochloride in chronic periodontitis

ZHOU Yan-yi; WEI Yan-pei; ZHANG Jie; LIU Pei

doi:10.19749/j.cn.cjgd.1672-2973.2025.02.001

Abstract：Objective To explore the mechanism of action of the mixture of gallnut extract and polyhexamethylene biguanide hydrochloride in chronic periodontitis using network pharmacology and molecular docking methods.Methods The components of gallnut were screened and summarized through TCMID and HERB(Traditional Chinese Medicine Database and Analysis Platform).The structural information such as SMILE & InChI of the compounds were obtained from the PubChem database.The druglikeness and other indicators of the compounds were evaluated using SwissADME to screen the active ingredients.The targets of the compounds were predicted using SwissTargetPrediction and SuperPred.Relevant target searches were summarized in the databases GeneCards,DisGeNET,and OpenTargets.A Venn diagram of compound-target-disease targets was constructed to obtain a list of intersection targets between drug targets and disease targets.A component-target-disease network diagram was drawn.A protein-protein interaction(PPI)network diagram was constructed through the STRING database and Cytoscape to screen the core targets among the intersection targets.Gene Ontology(GO)functional enrichment analysis and Kyoto encyclopedia of genes and genomes(KEGG)pathway enrichment analysis were carried out to explore the potential mechanism of action of the drug on the disease,and a component-target-pathway network diagram was constructed using Cytoscape.Finally,molecular docking was performed on the key active ingredients and core targets to verify the results of network pharmacology analysis.Results Through the traditional Chinese medicine database,7 components of gallnut and polyhexamethylene biguanide hydrochloride(Compound CID:57345804),a total of 8 compounds were screened.After mapping in the PubChem database and filtering by SwissADME,4 active ingredients were obtained,with 192 active ingredient targets and 642 disease-related targets.GO functional enrichment analysis was mainly enriched in 467 biological process items,13 cell component items,and 14 molecular function items.KEGG pathway enrichment analysis screened out 129 significant signaling pathways,mainly involving signaling pathways such as AKT1,HIF-1α and NF-κB1.Molecular docking showed that the TOP active ingredients(gallic acid,polyhexamethylene biguanide hydrochloride)screened from the drug had good affinity with the screened core targets(AKT1,HIF-1α,NF-κB1).Conclusion The multi-components of gallnut act on multiple targets.In combination with polyhexamethylene biguanide hydrochloride,it may play a synergistic role in the treatment of chronic periodontal disease by participating in the regulation of multiple pathways.