Objective To study the mechanism of the herbal pair of Banxia-Huanglian in gastroesophageal reflux disease (GERD) by network pharmacology and molecular docking.
Methods Traditional Chinese Medicine Systems Pharmacology Database and Analysis Platform (TCMSP) and GeneCard database were used to screen the active components of Banxia-Huanglian and relevant targets of GERD, respectively. Cytoscape software was used to plot the regulatory network of drug pair and disease target. STRING database was used to construct Protein-Protein Interaction (PPI) network for protein interaction. AutoDock software was used for molecular docking to predict the combination between drugs and disease targets. Then, Pymol software was used to realize the visualization of docking results and build a mutual docking pattern diagram. The GO gene function and KEGG pathway of the effective target were analyzed by R software.
Results There were 27 active components of Banxia-Huanglian and 2 960 targets related to GERD. A total of 106 targets were obtained after the intersection of Banxia-Huanglian-GERD. Molecular docking results showed that threonine protein kinase 1(AKT1), caspases 3(CASP3), vascular endothelial growth factor A(VEGFA), human oncogene (JUN), interleukin-6 (IL-6) had good binding activity with quercetin, baicalin and β-sitosterol, and a total of 969 gene function analyses were performed, and 121 signal pathway were obtained.
Conclusion Banxia and Huanglian play roles in the treatment of GERD by inhibiting inflammatory response, reducing oxidation and promoting tumor cell apoptosis based on their multi-component, multi-target and multi-pathway characteristics.
DownLoad: