中西医结合慢性病杂志2025，Vol.2Issue(2)：22-28,7.
基于网络药理学及分子对接分析当归-酸枣仁-茯神治疗失眠的作用机制
Analysis of the Mechanism of Action of Danggui Suanzaoren Fushen in Treating Insomnia Based on Network Pharmacology and Molecular Docking
摘要
Abstract
Objective To retrieve the bioactive components of the core formula from the traditional Chinese medicine system pharmacology platform.Based on ADEM analysis,components with drug similarity(DL)≥0.18 and oral bioavailability(OB)≥30％ were selected as the bioactive components of the core formula.The identified targets related to the bioactive components were standardized in the Uniprot database.Methods Retrieve disease-related targets from PharmGKB,DisGeNET,OMIM,and GeneCards databases.Finally,the intersection of the targets of the active ingredients in the core formula and the disease targets is further taken to obtain the core potential targets.Construct a multi-level network association diagram between components and targets using Cytoscape software.Perform GO and KEGG functional enrichment analysis on cross targets using relevant data packages in R software(enrichplot,clusterProfiler,ggplot2,Enrichplot,pathview).Calculate the corresponding P-value and apply error detection rate correction.Schrödinger molecular docking software was used to determine ligand protein interactions.Results After meeting the screening criteria(OB≥30％,DL≥0.18),the biological active ingredients and targets of three traditional Chinese medicines in the core formula were finally obtained through TCMSP retrieval,and 52 targets related to these ingredients were also discovered.A total of 6535 disease-related targets were retrieved for disease target prediction.A total of 48 cross target genes were obtained by plotting Venn maps using R software for the targets of bioactive ingredients in the core formula and the retrieved disease targets.832 GO items(P＜0.05)were obtained from the GO ontology analysis results,including 638 biological process GO items(BP),60 cellular component GO items(CC),and 134 molecular functional GO items(MF).In KEGG analysis,a threshold of P＜0.05 was used to obtain a total of 86 signaling pathways.It can be found that the core formula for treating diseases is multi-target and multi pathway.Conclusion By analyzing the multi-component,multi-target,multi pathway,and related component target network effect diagram of Danggui Suanzaoren Fushen,data network support is provided for the mechanism research of its treatment of insomnia,and the foundation is also laid for later experimental research.关键词
失眠/网络药理学/靶点/分子对接Key words
insomnia/network pharmacology/target/molecular docking分类
医药卫生引用本文复制引用
董博华,黄春元,李学涛..基于网络药理学及分子对接分析当归-酸枣仁-茯神治疗失眠的作用机制[J].中西医结合慢性病杂志,2025,2(2):22-28,7.基金项目
辽宁省自然科学基金项目(2024-MSLH-289) （2024-MSLH-289）
