Mechanism of Herba Patriniae-Paeoniae Radix Rubra herb pair in the treatment of colorectal cancer based on network pharmacology and molecular docking
Objective To investigate the mechanism of Herba Patriniae-Paeoniae Radix Rubra herb pair in the treatment of colorectal cancer(CRC)using network pharmacology and molecular docking techniques.Methods The active components and targets of Herba Patriniae-Paeoniae Radix Rubra were identified through TCMSP,while CRC-related targets were obtained from GeenCards,DrugBank,and BharmGKB databases.Cytoscape 3.8.0 software was utilized to visualize the active ingredient-target network,and the protein-protein interaction(PPI)network was constructed using STRING database to identify core genes.Gene ontology(GO)and Kyoto Encyclopedia of Genes and Genomes(KEGG)enrichment analysis was performed using R software,followed by molecular docking using AutoDock Vina software.Results A total of 42 active ingredients,1486 potential targets,and 2976 CRC-related targets were identified for the Herba Patriniae-Paeoniae Radix Rubra herb pair.Ultimately,143 drug-disease targets were obtained.Key targets for treating CRC included myeloma cell oncogene(MYC),mitogen-activated protein ki-nase(MAPK)14,proto-oncogene protein(FOS),hypoxia-inducing factor 1α(HIF1A),MAPK1,as well as their in-volvement in signaling pathways such as p53,phosphatidylinositol-3-kinase(PI3K-Akt),interleukin-17(IL-17),tumor necrosis factor(TNF).Molecular docking results indicated favorable binding between the main compounds and core targets with a free binding energy less than-7 kcal/mol.Conclusion It is suggested that Herba Patriniae-Paeoniae Radix Rubra herb pair may exert anti-tumor,anti-inflammatory,antiviral,and antioxidant effects by regula-ting MYC,MAPK14,FOS,HIF1A,and MAPK1 among other key targets in order to effectively treat CRC.
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