OBJECTIVE To explain the material basis and biological mechanism of Astragali Radix’s “invigorating Qi” effect to regulate energy metabolism. METHODS The TCMSP database and literature search collected potential active components of Astragali Radix, the SEA database performed target prediction based on structural similarity, and the GeneCards, OMIM, and TTD databases obtained energy metabolism targets. Cytoscape software was used to construct protein-protein interaction network maps of Astragali Radix regulated energy metabolism targets, and GO and KEGG enrichment analyses were performed. Molecular docking and hierarchical cluster analysis were performed to evaluate the target-component affinity between the whole constituents of Astragali Radix and key targets, and the effects of representative compounds of Astragali Radix on the energy metabolism of H9C2 cardiomyocytes and GES-1 gastric epithelial cells were detected, and the binding mode analysis was conducted. RESULTS Network pharmacology results showed that there were 126 potential targets of Astragali Radix regulating energy metabolism. GO and KEGG enrichment analysis showed that Astragali Radix regulating energy metabolism might be related to gene expression of oxidation-reduction process, protein and enzyme synthesis. Among them, SIRT1 and PPARγ were key targets involved in the regulation of energy metabolism. Molecular docking and hierarchical clustering showed that Astragali Radix components had superior targeting to SIRT1 and PPARγ, and three representative compounds were selected for in vitro experimental verification in combination with molecular docking scores. Quercetin and kaempferol could promote energy metabolism in H9C2 cardiomyocytes and GES-1 gastric epithelial cells. The binding mode analysis showed that quercetin and kaempferol had preferable binding ability to SIRT1 and PPARγ. CONCLUSION In this study, the material basis and biological mechanism of Astragali Radix regulating energy metabolism are preliminarily explained by traditional Chinese medicine chemo-bio informatics methods, which provide a scientific basis for the connotation of Astragali Radix exerting the effect of stagnation and arthralgia through “invigorating Qi” in traditional Chinese medicine.

OBJECTIVE To explore the effectiveness, potential mechanism and compatibility characteristics of efficacy groups of Dunhuang medical prescription Daxiefei decoction in preventing and treating pneumonia based on chemical bioinformatics method. METHODS To study the effect of Daxiefei decoction freeze-dried powder solution on the proliferation activity of lung epithelial cells through cell experiments. Daxiefei decoction was divided into three groups: clearing away heat group, resolving phlegm group, and nourishing Yin group according to its efficacy characteristics. The chemical components of Daxiefei decoction were obtained by TCMSP database and literature search, and the targets were predicted in Swiss Target Prediction database. Pneumonia disease targets were obtained by DrugBank, TTD, Genecards and DisGeNET databases. STRING database and Cytoscape were used to construct the intersection target interaction network and "drug-component-target- pathway" network and DAVID database was used for KEGG pathway enrichment analysis. The network was used to analyze the scientific connotation of the compatibility of efficacy groups. Furthermore, molecular docking was used to evaluate the target-compound affinity and molecular dynamics was used to explore the dynamic molecular mechanism. RESULTS Cell experiments showed that Daxiefei decoction can maintain the proliferation of lung epithelial cells, reverse the decrease of mitochondrial activity induced by LPS and reduce apoptosis. Complex network analysis showed that the pathways enriched by the three functional groups contained in Daxiefei decoction were mainly distributed in two modules: inflammation regulation and reducing airway mucus hypersecretion. Each module was connected by a common target gene and had its own focus. The results of molecular docking showed that the components quercetin, baicalein, isorhamnetin etc. might be the effective multi-target components of Daxiefei decoction. SRC, EGFR, PPARA etc. had good affinity with each potential active component, which might be a potential target of Daxiefei decoction for preventing and treating pneumonia. Molecular dynamics simulation showed that the potential active component quercetin formed stable intermolecular interactions with SRC. CONCLUSION This study initially reveal the material basis and molecular mechanism of Daxiefei decoction in the prevention and treatment of pneumonia. It also explores the scientific connotation of Daxiefei decoction in the prevention and treatment of pneumonia with different efficacy groups, and its modern development and clinical application provide chemical bioinformatics basis.