Exploring the Effect and Mechanism of Si-Miao-Yong-An Decoction on Abdominal Aortic Aneurysm Based on Mice Experiment and Bioinformatics Analysis

Figure 5

The molecular docking and sketch maps of active compounds binding to corresponding proteins of core targets. (a) The total binding energy of 12 core targets (receptors) and 22 compounds (ligands). (b) The transverse axis represented the 22 ligands; the longitudinal axis represented 12 receptors (with PBD ID). The color changed from green to red in the row represents the relative incensement of binding affinity; the combination of IL-6 and C15 had the more obvious difference in binding energy than other types. (c and d) The three-dimensional structure sites of the compounds and proteins are shown in the partial enlarged drawings. The protein backbone is represented as a cartoon. The compounds (carbon in green) and active site residues (carbon in blue) are shown in stick representation. The oxygen atom is shown as a red stick and hydrogen bonds are indicated as yellow dashed lines. (c) Site of chlorogenic acid with IL-6 (PDB ID 4NI7) and hydrogen bond formed between chlorogenic acid and 4NI7 of IL-6 on ARG-24 (3.3 Å). (d) Sites of ferulic acid with RELA (PDB ID 1NFI) and hydrogen bonds formed between ferulic acid and 1NFI protein of RELA on ARG-143 (3.2 Å), ARG-201 (2.9 Å), ASN-182 (3.1 Å), and ASN-200 (3.0 Å).

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