中国中医药图书情报杂志2024，Vol.48Issue(3)：56-63,8.DOI:10.3969/j.issn.2095-5707.202310002
基于网络药理学与分子对接探讨护胃散治疗化疗性恶心和呕吐的作用机制
Discussion on the Mechanism of Huwei Powder in Treating Chemotherapy-induced Nausea and Vomiting Based on Network Pharmacology and Molecular Docking Technology
摘要
Abstract
Objective To explore the key targets and pathways of Huwei Powder in the treatment of chemotherapy-induced nausea and vomiting(CINV)using network pharmacology and molecular docking technology;To explore its mechanism.Methods The active components of Huwei Powder were screened out by TCMSP and BATMAN-TCM databases,and the target prediction was predicted by SwissTargetPrediction.The OMIM,GeneCards,and TTD databases were used to screen CINV disease genes,and the screened drug targets were intersected with disease genes as potential targets for Huwei Powder in the treatment of CINV.Through STRING database screening combined with Cytoscape 3.7.2 software,the PPI network diagram of"TCM components-CINV-targets"was constructed,and the Metascape database was used to perform GO and KEGG enrichment analysis of intersection targets.AutoDock Vina molecular docking was used to verify the binding force of drugs and targets.Results A total of 384 potential targets for Huwei Powder,413 related targets for CINV,and 109 targets for intersection genes were screened.A total of 10 pieces of core target information were obtained by analyzing the network topology parameters of the Network Analyzer tool.GO enrichment analysis obtained a total of 1 173 related items,and the results showed that biological processes were mainly related to positive regulation of protein phosphorylation,gland development and apoptotic signaling pathways.Cellular component mainly involved response to nitrogen compounds,positive regulation of migration of cells and their components,negative regulation of proliferation,and positive regulation of apoptotic signaling pathways.Molecular functions included protein binding,identical protein binding,enzyme binding,and neurotransmitter receptor activity.A total of 198 KEGG signaling pathways were obtained,and the most enriched pathways were cancer pathway and hepatitis B.The molecular docking results showed that STAT3,TP53,MAPK3,AKT1,MAPK1 and HSP90AA1 had a binding energy of≤-5 kcal/mol with the active components of β-sitosterol,quercetin,kaempferol,forsythoside,baicalein and betulinic acid,and the binding ability was stable.Conclusion By regulating potential targets such as STAT3,TP53,MAPK3,AKT1,MAPK1,HSP90AA1,and participating in cancer pathways,apoptosis,cell senescence and other pathways,Huwei Powder can treat CINV,with multi-pathway and multi-target pharmacological effects.关键词
护胃散/化疗性恶心和呕吐/网络药理学/作用机制/分子对接Key words
Huwei Powder/chemotherapy-induced nausea and vomiting/network pharmacology/mechanism/molecular docking分类
医药卫生引用本文复制引用
弓鹏,芦亦旻,邓晓鹏,李曼,李孝波..基于网络药理学与分子对接探讨护胃散治疗化疗性恶心和呕吐的作用机制[J].中国中医药图书情报杂志,2024,48(3):56-63,8.基金项目
山西特色优势名方验方和诊疗技术研发引导专项-门氏功能五态诊疗技术建设(2023PY-YS-29) （2023PY-YS-29）
山西中医药管理局门氏中医功能态诊疗体系建设研究(2023ZYYA030) （2023ZYYA030）
中医临床基础学科基金(2023XKJS-04) （2023XKJS-04）
