Using network pharmacology and molecular docking to explore the mechanism of action of Huajiao against colon cancer  

作　　者：Yuan-Shen Cao Hong Ren Hong-Yang Luo 

机构地区：[1]School of Clinical Medicine,Chengdu University of Traditional Chinese Medicine,Chengdu 611137,China [2]Hospital of Chengdu University of Traditional Chinese Medicine,Chengdu University of Traditional Chinese Medicine,Chengdu 610072,China

出　　处：《Precision Medicine Research》2022年第2期24-33,共10页精准医学研究

摘　　要：Background:The mechanism of Huajiao(Zanthoxylum bungeanum Maxim.),as a commonly used herbal medicine,has been suggested as a potential agent for colon cancer.This study aims to use network pharmacology and molecular docking to identify the bioactive constituents of Huajiao and the underlying mechanisms of cancer prevention.Methods:Putative components of Huajiao and their relevant targets were identified from the Traditional Chinese Medicine Systematic Pharmacology and Swiss target prediction database.Subsequently,targets interacting with colon cancer were collected using the databases of GeneCards,OMIM and Drugbank.Kyoto Encyclopedia of Genes and Genomes pathway and Gene Ontology enrichment analyses were performed to explore the therapeutic signalling pathways related to Huajiao for carcinoma.P rotein-protein interaction and compound-target networks were constructed using Cytoscape 3.8.2.Finally,Discovery studio software was accustomed to identifying key genes and active components of Huajiao.Results:Seventeen potentially active compounds,197 interacting targets and 1,636 disease-related targets were collected,of which 111 cross-targets were obtained.A complete of twenty-two key targets were identified by PPI network analysis,including AKT1,TP53,TNF,JUN,IL6 and HSP90AA1.These key targets are significantly involved in biological processes and pathways,such as those involved in phosphatidylinositol 3-kinase signalling,promoting maturation,structural maintenance and proper regulation of specific target proteins,and regulating tumor cell growth arrest and apoptosis.KEGG enrichment showed that three signalling pathways were closely related to the cancer prevention,endocrine resistance and viral hepatitis pathways in carcinoma.AKT1,TP53,TNF,JUN,IL6 and HSP90AA1 were identified as the most vital genes and were validated by molecular docking simulations.Conclusion:The present study demonstrates that Huajiao produces preventive effects against colon cancer by modulating multiple components of multiple targets and pathways

关 键 词：Huajiao colon cancer Gene Ontology enrichment Kyoto Encyclopedia of Genes and Genomes enrichment molecular docking 

分 类 号：R73[医药卫生—肿瘤]