基于网络药理学与分子对接探究黄芪-川芎治疗慢性阻塞性肺疾病作用机制OA

Objective To explore the targets and mechanisms of Astragali Radix-Chuanxiong Rhizoma in the treatment of chronic obstructive pulmonary disease(COPD)based on network pharmacology and molecular docking technology.Methods The effective active ingredients and targets of Astragali Radix and Chuanxiong Rhizoma were screened by searching the TCMSP database.COPD related targets were obtained by searching the Genecards database,and intersecting targets were obtained using the WeChat platform;Construct a protein-protein interaction network(PPI)using the STRING database and screen for core targets;Using the bioinformatics platform for gene ontology(GO)functional analysis and Kyoto encyclopedia of genes and genomes(KEGG)signaling pathway enrichment analysis;Preliminary validation of molecular docking using Auto Dock Vina.Result As a result,20 active ingredients of Astragali Radix and 7 active ingredients of Chuanxiong Rhizoma were obtained.There were 259 potential targets of Astragali Radix-Chuanxiong Rhizoma,5053 COPD related targets,and 209 intersecting targets;GO enrichment analysis showed 5620 biological processes(BP),535 molecular functions(MF),and 1054 cellular components(CC);KEGG enrichment analysis screened 273 signaling pathways,involving mitogen activated protein kinase(MAPK),Janus kinase signal transducer and activator of transcription(JAK-STAT),and other pathways.The molecular docking results showed that the binding energies of quercetin and yangmei ketone with prostaglandin endoperoxide synthase 2(PTGS2),heat shock protein 90 α family class a member 1(HSP90AA1),and estrogen receptor 1(ESR1)were all≤-7.0 kcal/mol,indicating strong binding affinity.Conclusion Astragali Radix-Chuanxiong Rhizoma may regulate PTGS2,HSP90AA1,ESR1 and other targets through quercetin and yangmei ketone,inhibit inflammatory response and oxidative stress,and thus exert a therapeutic effect on COPD.