中国医药科学2023，Vol.13Issue(23)：30-34,5.DOI:10.20116/j.issn2095-0616.2023.23.07
基于网络药理学和分子对接探究柴胡清肝汤治疗肉芽肿性乳腺炎的作用机制
A study on the mechanism of Chaihu Qinggan Decoction in treating granulomatous mastitis based on network pharmacology and molecular docking
摘要
Abstract
Objective To explore the mechanism of Chaihu Qinggan Decoction in the treatment of granulomatous mastitis based on network pharmacology and molecular docking technology.Methods TCMSP database and Uniprot database were used to screen the information of effective active ingredients and targets of Chaihu Qinggan Decoction,GeneCards database was used to obtain the related targets of granulomatous mastitis,and Cytoscape 3.9.1 software was used to build a drug-component-common target relationship network.The common targets of drugs and diseases were obtained by constructing Venn diagrams on Venny 2.1.0,the interaction network of core proteins was obtained by STRING database,the GO enrichment and KEGG pathway enrichment analysis of key targets were conducted by DAVID database,the key targets and corresponding active ingredients were verified by molecular docking using AutoDock and Pymol,and the potential mechanism of Chaihu Qinggan Decoction in treating granulomatous mastitis was analyzed.Results A total of 199 active ingredients of Chaihu Qinggan Decoction and 23 drug-disease targets were obtained,among which quercetin,kaempferol,β-sitosterol,stigmasterol,baicalein,and other critical active ingredients have related effects on IL-6,TNF,ALB,IL-1β,CXCL8,STAT3,CCL2,IL-4,and other targets.Regulation factor IL-17,Toll-like receptor,cytokine receptor interaction,NF-κB,TNF and other signaling pathways,and the molecular docking results showed that the main active components had good binding activity with their corresponding target proteins.Conclusion Chaihu Qinggan Decoction plays a role in the treatment of granulomatous mastitis through multi-component,multi-target,and multi-pathway effects,which may be related to the regulation of macrophage function.关键词
柴胡清肝汤/肉芽肿性乳腺炎/网络药理学/分子对接/巨噬细胞功能Key words
Chaihu Qinggan Decoction/Granulomatous mastitis/Network pharmacology/Molecular docking/Macrophage function分类
中医学引用本文复制引用
谢璐,万华,吴雪卿,冯佳梅,高晴倩,瞿文超,邵士珺,孙佳晔..基于网络药理学和分子对接探究柴胡清肝汤治疗肉芽肿性乳腺炎的作用机制[J].中国医药科学,2023,13(23):30-34,5.基金项目
上海市卫生健康委员会科研课题(202040254). （202040254）
