中国中医药图书情报杂志2024，Vol.48Issue(2)：79-84,6.DOI:10.3969/j.issn.2095-5707.202307050
基于网络药理学和分子对接探讨清热类中药作用机制
Discussion on Mechanism of Heat-clearing Medicines Based on Network Pharmacology and Molecular Docking
摘要
Abstract
Objective To investigate the mechanism of heat-clearing medicines using network pharmacology and molecular docking.Methods Effective chemical components of five kinds of heat-clearing Chinese materia medica were retrieved from TCMSP,TCMID,and NPASS databases,and their corresponding targets were collected from DrugBank and NPASS databases.UniProt database was used to standardize target names.STRING database was used to construct a protein-protein interaction network.Cytoscape 3.9.1 software was used to screen core targets.Online software DAVID was used for GO function,KEGG pathway,and disease enrichment analysis,and unique targets were analyzed using the Metascape database.Molecular docking of common components and core targets of heat-clearing medicines was conducted using Discovery Studio 4.5.0 software.Results Totally 297 active components for clearing heat and purging fire,609 active components for clearing heat and drying dampness,1 196 active components for clearing heat and detoxifying,224 active components for clearing heat and cooling blood,389 active components for clearing deficiency and heat,corresponding to targets of 117,241,402,87,260,respectively were obtained;a total of 7 active components were obtained,corresponding to 196 targets.GO function,KEGG pathway and disease enrichment analysis showed that heat clearing medicines may play a therapeutic role in breast cancer and tumor by regulating the metabolic pathway in the exogenous metabolic process and the single carbon metabolic process.Molecular docking results showed that the core chemical substances of heat-clearing medicines for anti-tumor and anti-breast cancer might be palmitic acid,quercetin and linoleic acid.Conclusion Heat-clearing Chinese materia medica can exert therapeutic effects through multiple pathways.Among them,the biological processes and signaling pathways of clearing heat and purging fire medicine,clearing heat and drying dampness medicine,and clearing heat and detoxifying medicine are relatively similar.They can all play a role in the treatment of breast cancer by regulating exogenous metabolic process,single carbon metabolic process,negative regulation of glucuronosyltransferase activity,negative regulation of cell glucuronidation,estrogen metabolic process,and metabolic signaling pathways in cell glucuronidation.关键词
网络药理学/中药/清热药/分子机制/分子对接Key words
network pharmacology/Chinese materia medica/heat-clearing medicine/molecular mechanism/molecular docking分类
医药卫生引用本文复制引用
柯丽娟,李小阳,刘骏,雷蕾,王忠..基于网络药理学和分子对接探讨清热类中药作用机制[J].中国中医药图书情报杂志,2024,48(2):79-84,6.基金项目
中国中医科学院科技创新工程项目(CI2021A05307) （CI2021A05307）
中国中医科学院基本科研业务费自主选题项目(ZZ160333) （ZZ160333）
