Investigating the multitarget pharmacological mechanism of Rhodiola wallichiana var. cholaensis acting on angina pectoris using combined network pharmacology and molecular docking

Figures

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  Figure 1. Flow chart showing the analysis of the mechanisms of action of RW based on data mining and network pharmacology. PPI, protein-protein interaction; KEGG, Kyoto Encyclopedia of Genes and Genomes; GO, Gene Ontology; RW, Rhodiola wallichiana var. cholaensis.

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  Figure 2. Analysis of the active compounds of RW and the putative RW antianginal effect. (A) Angina target network plotting. The red circle represented all the 1,297 genes of AP obtained from GeneCards and DisGeNET, while the green diamond represented the disease. (B) The Venn diagram showed the 218 overlapping targets of AP and compounds of RW. (C) The compound-predicted target network of RW. The green hexagon represented all the 26 compounds of RW, while red diamond represented the 671 targets. The size of the nodes is directly proportional to the degree of the nodes. Cytoscape 3.7.2 software was used to generate the figure. RW, Rhodiola wallichiana var. cholaensis; AP, angina pectoris.

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  Figure 3. Identification of a core PPI network for RW against angina. (A) The interactive PPI network of RW and AP targets comprising 218 nodes and 4,456 edges are shown. (B) The PPI network of significant proteins extracted from this network comprises 70 nodes and 1,689 edges. PPI, protein-protein interaction; RW, Rhodiola wallichiana var. cholaensis; AP, angina pectoris.

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  Figure 4. Enrichment analyses of overlapping genes between RW and AP, including KEGG pathway, GOBP, GOMF and GOCC. (A) Enriched Gene Ontology terms for biological processes of potential targets. (B) Enriched Gene Ontology terms for the cellular components of potential targets. (C) Enriched Gene Ontology terms for molecular functions of potential targets. (D) Enrichment analysis of the KEGG signaling pathways. GO, Gene Ontology; KEGG, Kyoto Encyclopedia of Genes and Genomes; RW, Rhodiola wallichiana var. cholaensis; AP, angina pectoris; BP, biological process; MF, molecular function; CC, cellular component.

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  Figure 5. Drug-key compound-hub target-pathway network. The green circle represents the drug, the blue hexagons represent the key compounds, the red diamonds represent the hub targets, and the purple arrows represent the pathways. Cytoscape 3.7.2 software was used to generate the figure. RW, Rhodiola wallichiana var. cholaensis.

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  Figure 6. Analysis of the interaction between the salidroside and MAPK1 target proteins. (A) Three-dimensional structure of salidroside. (B) Analysis of the target-compound (HJT8) docking simulation. PyMOL 2.7 and LigPlot+ 1.4.5 software was used to generate the figure.