Network pharmacology combined with molecular docking and experimental validation to explore the potential mechanism of Cinnamomi ramulus against ankylosing spondylitis

Figures & data

Figure 1. (A) The Venn diagram of overlapping targets of C. ramulus and as. Note: green areas represent drug targets, and red areas represent disease targets. (B, C) PPI network diagrams of the overlapping targets. (D) PPI network diagram of the hub targets.

Figure 2. (A) Compound-overlapping target network diagram. Note: red squares represent overlapping targets, and green circles represent active compounds. (B) Pathway-hub target network diagram. Note: brown hexagons represent pathways, and purple circles represent hub targets. (C) Herb-compound-hub target-pathway-disease network diagram. Note: purple V-shape represents disease, yellow triangle represents herb, red squares represent hub targets, blue circles represent compounds, and green diamonds represent pathways.

Table 1. Physiochemical properties, PubChem CID, 2D structure, and degree of core compounds.

Rank	Name	Molecular Formula	Molecular Weight	PubChem CID	Structure	Degree
1	2-Methoxycinnamaldehyde	C10H10O2	162.18 g/mol	641298		6
2	Cinnamaldehyde	C9H8O	132.16 g/mol	637511		6
3	2-Hydroxycinnamaldehyde	C9H8O2	148.16 g/mol	5318169		5

Figure 3. (A) Top 10 GO terms of overlapping genes. (B) Top 20 enriched KEGG pathways of overlapping genes.

Figure 4. Molecular docking results of core compounds of C. ramulus: (A) 2-Methoxycinnamaldehyde - TLR4 (B) cinnamaldehyde - PTGS2 (C) cinnamaldehyde - TLR4 (D) 2-Hydroxycinnamaldehyde - MMP9.

Table 2. Binding energy of core compounds and core targets.

Ligands	Receptors	PDB ID	Binding types	Binding energy (kcal/mol)
2-Hydroxycinnamal­-dehyde	MMP9	6ESM	Hydrophobic Interactions, Hydrogen Bonds, π-Stacking	–7.4
Cinnamaldehyde	PTGS2	5F19	Hydrophobic Interactions, Hydrogen Bonds	–5.6
Cinnamaldehyde	TLR4	3UL7	Hydrophobic Interactions, Hydrogen Bonds	–6.6
2-Methoxycinnamal­-dehyde	TLR4	3UL7	Hydrophobic Interactions, Hydrogen Bonds	–7.5

Figure 5. Immunohistochemical staining analysis. (A, B, D, E, G, H) show the specific expression of PTGS2, TLR4, MMP9 in the as group and the control group. (C, F, I) show the statistical analysis results of the positivity rate between the as group and the control group.

Figure 6. Core targets and potential mechanism of key compounds in C. ramulus against as.

Data availability statement

All data collected in the present work are obtained from public databases, and part of the data are presented in Supplementary material.