基于逆向网络药理学及分子对接探讨人偏肺病毒感染的发病机制及中药组方预测OA

Objective To explore the pathogenesis of human metapneumovirus infection and predict the traditional Chinese medicine formulas for it based on the thinking of reverse network pharmacology.Methods The targets of HMPV were obtained from the Genecards database and the OMIM database.The obtained targets were imported into the STRING database to construct a pro-tein-protein interaction network.Key targets were obtained by combining the Cytoscape 3.9.0 software with the R software.The pathogenesis and pathways were clarified through Gene Ontology(GO)and Kyoto Encyclopedia of Genes and Genomes(KEGG)enrichment analyses.Core targets were selected according to the degree value.After converting the core targets through the Uniprot database,traditional Chinese medicine ingredients and traditional Chinese medicines were collected in reverse from the traditional Chinese medicine SP database.The Cytoscape 3.9.0 software was used to construct a network relationship diagram of key targets-active ingredients-traditional Chinese medicines.The STBYL-2.0 software was used to conduct molecular docking verifi-cation between the core targets and core ingredients.Finally,traditional Chinese medicines with relatively high degree values were determined,and their properties,tastes,and meridian tropisms were analyzed and sorted out.Results A total of 209 targets of HMPV were obtained,and 26 key targets were obtained according to the degree value.The GO enrichment analysis mainly yielded 1,866 entries,and the KEGG enrichment analysis showed 88 signaling pathways.A total of 29 blood-entering ingredients and 298 traditional Chinese medicines were matched in the traditional Chinese medicine SP database for the 8 core targets selected ac-cording to the degree value.Molecular docking verification was carried out between the 8 core target proteins and 4 core ingredi-ents with relatively high degree values,and the results were stable and good.A total of 69 traditional Chinese medicines with a de-gree value ≥ 10 were sorted out,mainly including Sophorae Flavescentis Radix,Forsythiae Fructus,Phyllanthi Emblicae Fructus,Scutellariae Barbatae Herba,Oroxylum Indicum(L.)Kurz,Ginkgo Biloba Folium,etc.Most of them were cold-natured and bit-ter-tasting herbs,followed by warm-natured and pungent-tasting herbs,and most of them were related to the liver and lung meridians.Conclusions Using the thinking of reverse network pharmacology and molecular docking technology to predict the tar-gets,pathways,ingredients,and traditional Chinese medicines for HMPV provides new ideas and a theoretical basis for clinical treatment and research.