广州医药2025，Vol.56Issue(2)：216-227,12.DOI:10.20223/j.cnki.1000-8535.2025.02.012
基于网络药理学与分子对接技术研究白头翁汤治疗细菌性痢疾的潜在活性成分及作用机制
Research on potential active ingredients and mechanisms of Baitouweng Decoction in the treatment of bacterial dysentery through network pharmacology and molecular docking
摘要
Abstract
Objective To analyze the potential active ingredients and mechanism of Baitouweng Decoction in the treatment of bacillary dysentery(BD)by means of network pharmacology and molecular docking technology.Methods With the help of the Traditional Chinese Medicine Systems Pharmacology Database and Analysis Platform(Traditional Chinese Medicine Systems Pharmacology Database,TCMSP)and PubChem database to search and screen the chemical composition and target of Baitouweng Decoction,the gene name was corrected through the Uniprot database,and the CTD database,TTD database,GeneCards database and DRUGBANK database obtain BD-related disease targets.The intersection target was obtained through the online drawing platform,and Cytoscape 3.7.2 was used to construct a network of Pulsatilla active ingredient-component disease intersection target.The protein-protein interaction analysis of the intersection target was performed through the String database,and the Cytoscape 3.7.2 software was used for visualization.The Metascape database platform performed GO function analysis and KEGG pathway enrichment analysis on the target to predict its mechanism of action.The key active ingredient compounds in Baitouweng Decoction were molecularly docked with the core protein in the intersection target.Results A total of 266 potential active ingredients in Baitouweng Decoction were screened,of which 66 key active ingredients such as quercetin,β-sitosterol,isorhamnetin,Isocorypalmine,berberine,stigmasterol,etc.It acts on BD through 33 potential intersection targets such as TNF,IL-6,PTGS2,AKT1,VEGFA,RELA,CASP3,CXCL8,IL-1B,MAPK1,IL-10.GO gene function analysis yielded a total of 20 biological process(BP)entries,6 cell composition(CC)entries,and 9 molecular function(MF)entries(P＜0.01),which mainly involve external apoptosis process and positive regulation of cell migration,Cytokine receptor binding,protein homodimerization activity,tumor necrosis factor receptor superfamily binding and other biological processes.KEGG pathway enrichment analysis identified 13 signal pathways(P＜0.01),mainly related to key pathways such as cancer signal pathway and IL-17 signal pathway.The results of molecular docking showed that the core active ingredients such as quercetin,β-sitosterol,isorhamnetin,Isocorypalmine and TNF,IL-6,PTGS2 core targets have good binding effects(binding energy＜-5 KJ/mol).Conclusions Baitouweng Decoction modulated signaling pathways involving IL-17 through its active constituents like quercetin and β-sitosterol,targeting key molecules such as TNF,IL-6,IL-1β,PTGS2,AKT1,and VEGFA,reflecting the multi-target therapeutic approach of traditional Chinese medicine.关键词
白头翁汤/细菌性痢疾/网络药理学/分子对接/活性成分/作用机制Key words
Baitouweng Decoction/bacillary dysentery/network pharmacology/molecular docking/active ingredient/mechanism of action引用本文复制引用
罗裕,罗伟平,彭晓青,唐榕,李梅..基于网络药理学与分子对接技术研究白头翁汤治疗细菌性痢疾的潜在活性成分及作用机制[J].广州医药,2025,56(2):216-227,12.基金项目
广东省基础与应用基础研究基金项目(2022A1515220163) （2022A1515220163）
广东省医院药学研究基金(澳美基金)项目(2022A29) （澳美基金）
广州市卫生健康科技一般引导项目(20241A010007) （20241A010007）
广州市中医药和中西医结合科技项目(20222A010006) （20222A010006）
