Study on the molecular mechanism of Osmanthus fragrans Lour.on boosting immunity based on network pharmacology and molecular docking

Objective:To explore the molecular mechanism of Osmanthus Fragrans Lour.(OFL)in enhancing immunity.Methods:The compounds and action targets of OFL were collected from the Traditional Chinese Medicine Systematic Pharmacology Database and Analysis Platform.Protein targets of compounds were obtained from the UniProt database and relevant targets of boosting immunity were retrieved from the Genecards database.The Kyoto Encyclopedia of Genes and Genomes pathway enrichment analysis and Gene Ontology function enrichment analysis were performed through the DAVID analysis website,Visualization and Integrated Discovery.Finally,the results of the network analysis were validated by performing molecular docking using AutoDock vina.Results:A total of 7 active compounds and 167 potential active targets were identified in OFL.A total of 1549 genes with a correlation score of≥1 were retrieved from the Genecards website with the keyword“boost immunity”,and 107 genes were obtained by crossing the 167 genes of OFL with the 1549 genes of boosting immunity.A total of 4802 entries were obtained from Gene Ontology functional enrichment(P<0.05).A total of 234 signaling pathways were obtained through a Kyoto Encyclopedia of Genes and Genomes pathway analysis(P<0.05).Tumor necrosis factor(TNF)and interleukin 17(IL-17)signaling pathways were closely related to body immunity.The molecular docking results showed that all the core compounds in OFL the characteristics including low energy,a stable structure and high binding activity when bound to IL-17 and TNF-αprotein.Kaempferol showed the highest affinity with IL-17,and fucosterol showed the highest affinity with TNF-α.Conclusions:Through studies on network pharmacology and molecular docking,we have further demonstrated that OFL could enhance the immunity of the body through multi-component,multi-target and multi-pathway actions,and that IL-17/TNF-αsignalling pathway is the key molecular mechanism.

Mechanism of Zixinyin oral liquid in the treatment of insomnia based on network pharmacology and molecular docking

Objective:To explore the molecular mechanism of Zixinyin oral liquid(ZOL)in the treatment of insomnia.Methods:The compounds and action targets of four herbal medicines in ZOL were collected via Traditional Chinese Medicine Systems Pharmacology Database and Analysis Platform.Genes corresponding to the targets were queried from the UniProt database.Genecards database was searched to screen the related targets of insomnia.A Gene Ontologyfunction enrichment analysis and a Kyoto Encyclopedia of Genes and Genomespathway enrichment analysis were performed by Database for Annotation,Visualization and Integrated Discovery.AutoDock software was used for molecular docking to verify the results of network analysis.Results:A total of 47 effective compounds and 187 potential targets of ZOL were screened out from the four drugs.A total of 2592 disease targets were screened out from the genecards database,and there were 1576 genes whose relevance score≥0.5.46 genes were obtained by taking the intersection of 187 potential targets of ZOL and 1,576 targets of insomnia.A total of 3,405 entries were obtained from Gene Ontologyfunctional enrichment(P<0.05).A total of 195 signaling pathways were obtained through a Kyoto Encyclopedia of Genes and Genomespathway analysis(P<0.05).Tumor necrosis factor,interleukin 17and hypoxia inducible factor-1signaling pathways were closely related to insomnia.The results of molecular docking show that all the core compounds of ZOL had a certain degree of affinity with gamma-aminobutyric acid receptor subunit alpha-1(GABRA1)and tumor necrosis factor-α(TNF-α).Paeoniflorgenone shows the highest affinity with GABRA1,and beta-sitosterol shows the highest affinity withTNF-α.ZOLmay have a therapeutic effect on insomnia through its action on targets such as GABRA1 and TNF-α,meanwhile regulating many signaling pathways.