Exploration of Network-based Pharmacology and Molecular Docking Technology Mechanism of Action of Gan Song-Rhubarb-Patchouli Combination in the Treatment of Clear Cell Carcinoma of Kidney
Objective To investigate the mechanism of action of Gan Song-Rhubarb-Patchouli combination in the treatment of clear cell carcinoma of kidney(KIRC)by network pharmacology and molecular docking technique.Methods In the Traditional Chinese Medicine Systematic Pharmacology Database and Analysis Platform(TCMSP),we searched for the main active ingredients and effective targets of Gan Song-Rhubarb-Patchouli.The disease effect targets of KIRC were searched in the GEO database to establish the Gan Song-Rhubarb-Patchouli-bioactive ingredient-target network.Intersections between drug targets and disease targets were taken and protein interaction networks were constructed using the STRING database to investigate protein-protein interaction(PPI)associations.The core targets were analyzed by gene ontology(GO)and Kyoto encyclopedia of genes and genomes(KEGG)enrichment.Molecular docking of major bioactive components and core proteins were performed to determine their binding ability.Results There were 186 target points in Gan Song-Rhubarb-Patchouli.There were 96 overlapping targets with KIRC disease targets.Based on the drug-active ingredient-target network,it was estimated that the key components of the treatment of KIRC included quercetin,puerarin,aloe emodin and[3-sitosterol,etc.The core targets of the PPI network were TP53,CASP3,MYC,EGFR,STAT1 and Bax.GO analysis revealed that the targets of Gansong-Rhubarb-Patchouli in the treatment of KIRC mainly included the regulation of protein binding and the response to enzyme binding,etc.KEGG results showed that Gan Song-Rhubarb-Patchouli exerted its anti-KIRC effect through pathways in cancer,PI3K-Akt signaling pathway,etc.The molecular docking results showed that the core targets of Gan Song-Rhubarb-Patchouli and its core targets for the treatment of KIRC had better binding activities,the binding energy with Bax was-6.28 kcal·mol-1.Conclusion Gan Song-Rhubarb-Patchouli could act on the targets of TP53,CASP3,MYC,and EGFR through the main active ingredients such as β-sitosterol,and effectively treat KIRC by participating in the signaling pathways such as PI3K-Akt.
clear cell carcinoma of kidneyGan Song-Rhubarb-Patchoulinetwork pharmacologymolecular docking
万方数据
维普
