Study on the Mechanism of Action of RoucongrongTang in Treating Functional Constipation based on Network Pharmacology and Molecular Docking
DOI:
https://doi.org/10.53469/jcmp.2024.06(08).49Keywords:
RoucongrongTang, Functional constipation, Network pharmacology, Molecular docking, Mechanism of actionAbstract
Objective: To study the mechanism of action of RoucongrongTang in treating functional constipation (FC) based on network pharmacology and molecular docking technology. Methods: The FC disease targets obtained from TTD, OMIM, GeneCards and other databases were intersected with the active ingredient targets of RoucongrongTang obtained from the Traditional Chinese Medicine Systems Pharmacology Analysis Platform (TCMSP) to obtain the potential targets of RoucongrongTang for treating FC. The STRING platform was used to construct the potential target protein interaction (PPI) mechanism, and Cytoscape software was used for network topology analysis and visualization. Use the Metascape platform to perform GO (Gene Ontology) and KEGG (Kyoto Encyclopedia of Genes and Genomes) enrichment analysis to predict the mechanism of RoucongrongTang effect on FC. Obtain FC disease core targets and active ingredient small molecules from the PDB and TCMSP databases respectively, and use AutoDockTools and PYMOL software for molecular docking and visualization. Results: RoucongrongTang contains 132 chemical components such as quercetin and β-sitosterol, as well as key targets such as CASP3, MAPK3, and MMP9. Enrichment analysis predicted 157 signaling pathways including tumor, MAPK, and Pl3K-Akt. Molecular docking results show that there is good binding activity between key targets and active ingredients. Conclusion: Multiple active ingredients in RoucongrongTang act on multiple targets and jointly affect intestinal flora, intestinal smooth muscle, immunity and inflammation by regulating signaling pathways such as tumors, MAPK and PI3KAkt, thereby treating FC.
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