基于网络药理学与分子对接技术探讨易黄汤治疗宫颈癌的作用机制  

Mechanism exploration of Yihuang Decoction in treating cervical cancer based on network pharmacology and molecular docking technology

作　　者：杨丽 徐文婷 YANG Li;XU Wenting(Department of Obstetrics and Gynaecology,Zhangjiagang TCM Hospital Affiliated to Nanjing University of Chinese Medicine,Zhangjiagang 215600,Jiangsu,China;Department of Reproduction,Zhangjiagang TCM Hospital Affiliated to Nanjing University of Chinese Medicine,Zhangjiagang 215600,Jiangsu,China)

机构地区：[1]张家港市中医医院妇产科,江苏张家港215600 [2]张家港市中医医院生殖科,江苏张家港215600

出　　处：《中国性科学》2024年第11期136-140,共5页Chinese Journal of Human Sexuality

基　　金：国家自然科学基金项目(82004413);江苏省中医药科技项目(YB2020063);苏州市科技发展计划项目(SYS2020055,SLT2022012,SKYD2022010);张家港卫生人才工程项目(ZJGWSRC202007);张家港市中医医院青年自然科学基金项目(ZZYQ2206)。

摘　　要：目的基于网络药理学与分子对接技术探讨易黄汤治疗宫颈癌的作用机制。方法通过中药系统药理学数据库分析平台(TCMSP)数据库检索易黄汤中每个药物的有效成分及其作用靶点。将GeneCards、OMIM、PharmGkb、TTD、Drug Bank等5个数据库获得的宫颈癌相关基因合并。将药物靶点和疾病相关基因进行整合,得到交集基因。运用Cytoscape 3.8.0软件进行可视化,对药物成分和疾病靶点进行调控网络的构建,通过STRING数据库构建蛋白质相互作用(PPI)网络,并通过Cytoscape 3.8.0构建PPI网络核心。使用R语言进行GO富集分析和KEGG通路富集分析。将小分子配体文件和蛋白受体文件导入AutoDockTools进行处理,准备PDBQT文件和确定活性口袋,用vina进行分子对接。结果共筛选出51个活性成分及244个靶点。GO和KEGG富集分析结果显示,易黄汤治疗宫颈癌的机制共涉及2714个生物过程和179条通路。分子对接结果表明槲皮素、表没食子儿茶素没食子酸酯、山柰酚与JUN、信号转导和转录激活因子3、丝裂原活化蛋白激酶3的结合能量均≤-8.0 kcal/mol,对接效果良好。结论易黄汤的主要活性成分槲皮素、表没食子儿茶素没食子酸酯、山柰酚与关键靶点JUN、信号转导和转录激活因子3、丝裂原活化蛋白激酶3等结合可能是其治疗宫颈癌的重要机制之一。Objective To explore the mechanism of Yihuang decoction in treating cervical cancer based on network pharmacology and molecular docking technology.Methods The active ingredients and their targets of each drug in Yihuang Decoction were searched through the traditional Chinese medicine systems pharmacology database and analysis platform(TCMSP)database.Genes related to cervical cancer obtained from the five databases of GeneCards,online mendelian inheritance in man(OMIM),PharmGkb,therapeutic target database(TTD),and DrugBank were merged.Drug targets and disease-related genes were integrated to obtain intersection genes.The Cytoscape 3.8.0 software was used for visualization,and the regulatory network of drug components and disease targets was constructed.The protein interaction network was constructed through the STRING database,and the PPI network core was constructed through Cytoscape 3.8.0.The gene ontology(GO)enrichment analysis and Kyoto encyclopedia of genes and genomes(KEGG)pathway enrichment analysis were drawn using R language.Small molecule ligand files and protein receptor files were imported into Autodocktools for processing,PDBQT files were prepared and active pockets were determined,and molecular docking was performed with Vina.Results A total of 51 active ingredients and 244 targets were screened out.The results of GO and KEGG enrichment analysis showed that the mechanism of Yihuang Decoction in the treatment of cervical cancer involved 2,714 biological processes and 179 pathways.The results of molecular docking showed that the binding energies of mistletoe bombesin,(-)-epigallocatechin-3-gallate and kaempferol to JUN,signal transducer and activator of transcription 3 and mitogen-activated protein kinase 3 were≤-8.0 kcal/mol,and the docking effect was good.Conclusions The combination of Yihuang Decoction main active components quercetin,(-)-epigallocatechin-3-gallate,and kaempferol with key targets JUN,signal transducer and activator of transcription 3,and mitogen-activated protein kinase 3 may be o

关 键 词：网络药理学 易黄汤 宫颈癌 分子对接 作用机制 

分 类 号：R275[医药卫生—中医皮科]