[1]杨竹青,郭敏,徐文倩,等.基于网络药理学和分子对接技术探究绝经后肝纤维化的中药用药规律[J].西部中医药,2025,38(09):46-53.[doi:10.12174/j.issn.2096-9600.2025.09.10]
　YANG Zhuqing,GUO Min,XU Wenqian,et al.Exploring Medication Rules of Traditional Chinese Medicine in the Treatment of Postmenopausal Liver Fibrosis Based on Network Pharmacology and Molecular Docking[J].Western Journal of Traditional Chinese Medicine,2025,38(09):46-53.[doi:10.12174/j.issn.2096-9600.2025.09.10]
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基于网络药理学和分子对接技术探究绝经后肝纤维化的中药用药规律()
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《西部中医药》[ISSN:2096-9600/CN:62-1204/R]

卷:
38
期数:
2025年09期
页码:
46-53
栏目:
二次研究
出版日期:
2025-09-15

文章信息/Info

Title:
Exploring Medication Rules of Traditional Chinese Medicine in the Treatment of Postmenopausal Liver Fibrosis Based on Network Pharmacology and Molecular Docking
作者:
杨竹青1,2, 郭敏1, 徐文倩1,2, 刘镇亚1,2, 王璐1,2, 姚翠翠1,2, 李合国1
1.河南中医药大学第一附属医院脾胃肝胆科，河南 郑州 450000
2.河南中医药大学第一临床医学院，河南 郑州 450046
Author(s):
YANG Zhuqing1,2, GUO Min1, XU Wenqian1,2, LIU Zhenya1,2, WANG Lu1,2, YAO Cuicui1,2, LI Heguo1
1.Gastroenterology and Hepatobiliary Medicine, The First Affiliated Hospital of Henan University of CM, Zhengzhou 450000, China
2.The First Clinical Medical College, Henan University of Chinese Medicine, Zhengzhou 450046, China
关键词:
肝纤维化; 绝经; 网络药理学; 分子对接; 中医药
Keywords:
liver fibrosis;  postmenopausal; network pharmacology; molecular docking; TCM
分类号:
R259
DOI:
10.12174/j.issn.2096-9600.2025.09.10
文献标志码:
A
摘要:
目的采用网络药理学和分子对接方法探究中药干预绝经后肝纤维化的物质基础和用药规律。 方法利用人类基因数据库（the human gene database，GeneCards）检索并筛选绝经后肝纤维化的相关靶点，通过中药系统药理学数据库与分析平台（traditional Chinese medicine systems pharmacology database and analysis platform，TCMSP）匹配可作用于靶点的化合物和中药，对潜在靶点使用核心靶基因导入基因功能注释数据库（the database for annotation visualization and integrated discovery，DAVID）进行京都基因与基因组百科全书（Kyoto encyclopedia of genes and genomes，KEGG）通路富集分析。通过Cytoscape 3.8.2软件构建“靶点—化合物—中药”网络。使用AutoDock vina 1.1.2对核心靶点与核心化合物进行分子对接。收集中药的性味、归经等信息，分析总结所获得中药的使用规律。 结果共获得中药干预绝经后肝纤维化的25个潜在作用靶点（其中核心靶点有KDR、CASP3、TNF、TP53、IL6、AKT1、EGFR）、120个候选化合物（其中核心化合物有槲皮素、表没食子儿茶素没食子酸酯、漆黄素、山柰酚、木犀草素、柚皮素、汉黄芩素）、352味中药（其中核心中药有土茯苓、白果、甘草、余甘子、杜仲、桑葚、枇杷叶、红芪）；分子对接结果显示，核心靶点与核心化合物均具有较好的结合活性；发现13个“靶点-化合物”网络外的核心靶点化合物新组合；中药多属于苦、辛、甘味，药性多为寒性，多归肝、肺、胃、脾、肾经。 结论本研究较为系统地预测了具有干预绝经后肝纤维化作用的物质基础及其相关机制，中药归经等信息；提示针对绝经后肝纤维化可从肝肾、脾胃、肺等脏腑着手论治。
Abstract:
ObjectiveTo survey the material basis and medication rules of TCM for the intervention of postmenopausal liver fibrosis by using network pharmacology and molecular docking. MethodsGeneCards was used to identify disease-related targets, TCM and TCM-derived compounds acting on the targets were identified using TCMSP, KEGG pathway enrichment analysis was conducted on the potential targets after they were imported into DAVID. The network of "targets-compound-TCM" was built via Cytoscape 3.8.2, molecular docking between core targets and core compounds was performed using AutoDock vina 1.1.2. Following the collection of data on herbal properties (including nature, flavor, and meridian tropism), the medication rules of the herbs employed were analyzed and summarized. ResultsAll 15 potential targets, 120 candidate compounds and 352 herbs were identified for herbal intervention in postmenopausal liver fibrosis, among them, the core targets contained KDR, CASP3, and TNF, alongside TP53, IL6, AKT1 and EGFR, the core compounds covered quercetin, epigallocatechin gallate, and luteolin, kaempferol, luteolin, naringin, and gallocatechin, and the core herbs included Tufuling (Smilacis glabrae rhizoma), Baiguo (Ginkgo semen), and Gancao(Glycyrrhizae radix et rhizoma), Yuganzi (Phyllanthi fructus), Duzhong (Eucommiae cortex), mulberry, Pipaye(Eriobotryae folium), and Hongqi (Hedysari radix). Molecular docking results demonstrated strong binding affinity between core targets and core compounds; a new combination of 13 core target compounds outside the "target-compound" network was found; most of herbs have bitter, pungent and sweet flavors, and they are of cold nature, entering the meridians of liver, lung, stomach, spleen and kidney. ConclusionThe research systematically identifies the material basis for the intervention of postmenopausal liver fibrosis and its relevant mechanism; the data including meridian tropism and others suggest that the treatment for the disease start on the foundation of liver and kidney, spleen and stomach, and lung.

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备注/Memo

备注/Memo:
杨竹青（1998—），男，硕士学位。研究方向：中医药防治消化系统疾病。国家自然科学基金（81904161）。
更新日期/Last Update: 2025-09-15