Study on the mechanisms by which Bushen Yijing Decoction regulates AhR pathway in the treatment of scleroderma: Based on network pharmacology and molecular docking

Abstract

Objective To analyze the effects and molecular mechanisms of AhR signaling pathway in the treatment of scleroderma with Bushen Yijing Decoction. Methods The active ingredients of Bushen Yijing Decoction and its target genes, AhR signaling pathway genes and the genes related to scleroderma were searched through TCMSP and other databases, and LC-MS results. Target gene network diagram of scleroderma, AhR pathway and the key active ingredients in Bushen Yijing Decoction were constructed. The protein-protein interaction network was constructed with STRING database, and GO and Genome KEGG were also performed. Finally, the molecular docking of the active ingredients and AhR were verified. Results Ferulic acid, quercetin, kaempferol, isoferulic acid and luteolin were key active ingredients in Bushen Yijing Decoction for the treatment of scleroderma by targeting AhR signaling pathway. These active ingredients possibly regulated AhR signaling pathway molecules, including IL-6, CTNNB1, HSP90AA1, TNF and PTGS2, which were involved in the pathogenesis of scleroderma. Molecular docking showed that the binding energies of ferulic acid, kaempferol, quercetin, isoferulic acid and luteolin with AhR were lower than -6.0 kcal/mol, indicating a good binding activity. Conclusions The mechanisms by which Bushen Yijing Decoction treats scleroderma can be attributed to the active ingredients such as ferulic acid, quercetin, kaempferol, isoferulic acid, luteolin, which target AhR signaling pathway and regulate core targets, including IL-6, CTNNB1, HSP90AA1, TNF and PTGS2.

Keywords

• scleroderma
• bushen yijing decoction
• aryl hydrocarbon receptor
• network pharmacology