基于网络药理学及分子对接探讨华蟾素注射液治疗结直肠癌的分子机制

中国医药导刊 ›› 2022, Vol. 24 ›› Issue (4): 406-412.

基于网络药理学及分子对接探讨华蟾素注射液治疗结直肠癌的分子机制

郑波波1，王新2，岳育民1，王权3，王国荣1*

1.陕西省人民医院普外一科，陕西西安 710068； 2.西安交通大学第一附属医院消化内科，陕西西安 710068； 3.空军军医大学西京医院日间手术中心，陕西西安 710032

收稿日期:2022-01-19 修回日期:2022-04-25 出版日期:2022-04-28 发布日期:2022-04-28
基金资助:
2020年陕西省科技厅创新能力支撑计划-科技创新团队（项目编号：2020TD-048）；2020年陕西省人民医院科技发展孵化基金（项目编号：2020YXM-17）

Molecular Mechanism of Huachansu Injection in the Treatment of Colorectal Cancer Based on Network Pharmacology and Molecular Docking

1.Department of General Surgery， Shaanxi Provincial People′s Hospital， Shannxi Xi′an 710068， China; 2.Department of Gastroenterology， the First Affiliated Hospital of Xi′an Jiaotong University， Shannxi Xi′an 710068， China; 3.Department of Ambulatory Surgery Center, Xijing Hospital Affiliated to Air Force Military Medical University, Shannxi Xi′an 710032, China

Received:2022-01-19 Revised:2022-04-25 Online:2022-04-28 Published:2022-04-28

摘要/Abstract

摘要： 目的：基于网络药理学的方法研究华蟾素注射液治疗结直肠癌的分子机制，并采用分子对接实验进行验证。方法：通过Pubmed， Embase和CNKI数据库筛选华蟾素注射液成分，通过Swiss Target Prediction和STITCH数据库筛选成分靶点；通过TCGA数据库数据，运用R软件进行结直肠癌差异表达基因分析；华蟾素注射液靶基因与结直肠癌差异表达基因取交集后进行GO、KEGG、PPI分析，并运用Cytoscape 3.6软件筛选Hub基因；AutoDock Vina用于分子对接验证。结果：共获得华蟾素注射液23个成分，共筛选413个靶基因；通过生物信息学方法获得TCGA结直肠癌数据差异表达基因5 672个；取交集后共获得75个基因。KEGG通路主要富集在 “癌性通路”等；Hub基因包括SRC、STAT3、SIRT1、PTGS2、CDK4、PTK2、ITGB1、CDK2、ITGB2和PTGER4。分子对接实验证实所有Hub基因均与成分存在较低的分子对接能。结论：基于网络药理学和分子对接实验初步证明华蟾素注射液通过多靶点、多途径、多通路在结直肠癌的治疗中发挥重要作用，为临床中华蟾素注射液治疗结直肠癌提供分子机制层面的客观证据。

关键词: font-size:medium, ">华蟾素注射液；结直肠癌；网络药理学；分子对接

Abstract: Objective：To study the molecular mechanism of huachansu injection in the treatment of colorectal cancer and verify by molecular docking experiment. Methods：PubMed， Embase and CNKI database were used to screen the constituents of huachansu injection， and Swiss Target Prediction and STITCH database were used to screen the constituent targets. By TCGA database data， R software was used to analyze the differentially expressed genes in colorectal cancer. GO， KEGG and PPI analysis were performed after the intersection of the target genes of huachansu injection and the differentially expressed genes of colorectal cancer， and Hub genes were screened by Cytoscape 3.6 software. AutoDock Vina for molecular docking verification. Results：A total of 23 components were obtained and 413 target genes were screened. 5 672 genes were differentially expressed in TCGA colorectal cancer data. A total of 75 genes were obtained after the intersection. KEGG pathways are mainly concentrated in cancerous pathways. Hub genes include SRC， STAT3， SIRT1， PTGS2， CDK4， PTK2， ITGB1， CDK2， ITGB2 and PTGER4. Molecular docking experiments confirmed that all Hub genes and all components had low molecular docking energy. Conclusion：Based on network pharmacology and molecular docking experiments， it has been preliminarily proved that huachansu injection plays an important role in the treatment of colorectal cancer through multi-target， multi-pathway and multi-pathway， providing objective evidence of molecular mechanism for clinical treatment of colorectal cancer by huachansu injection.

Key words: Huachansu injection, Colorectal cancer, Network pharmacology, Molecular docking

中图分类号:

郑波波, 王新, 岳育民, 王权, 王国荣. 基于网络药理学及分子对接探讨华蟾素注射液治疗结直肠癌的分子机制[J]. 中国医药导刊, 2022, 24(4): 406-412.

ZHENG Bobo, WANG Xin, YUE Yumin, WANG Quan, WANG Guorong. Molecular Mechanism of Huachansu Injection in the Treatment of Colorectal Cancer Based on Network Pharmacology and Molecular Docking[J]. CHINESE JOURNAL OF MEDICINAL GUIDE, 2022, 24(4): 406-412.

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