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[1]任亚蕾,向梅先*.基于网络药理学和分子对接分析四物汤治疗月经不调的作用机制[J].武汉工程大学学报,2026,48(01):26-32.[doi:10.19843/j.cnki.CN42-1779/TQ.202510007]
　REN Yalei,XIANG Meixian*.Mechanism of Siwu Decoction in treating irregular menstruation based on network pharmacology and molecular docking[J].Journal of Wuhan Institute of Technology,2026,48(01):26-32.[doi:10.19843/j.cnki.CN42-1779/TQ.202510007]
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基于网络药理学和分子对接分析四物汤治疗月经不调的作用机制
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《武汉工程大学学报》[ISSN:1674-2869/CN:42-1779/TQ]

卷:
48
期数:
2026年01期
页码:
26-32
栏目:
现代大化工
出版日期:
2026-02-28

文章信息/Info

Title:
Mechanism of Siwu Decoction in treating irregular menstruation based on network pharmacology and molecular docking
文章编号:
1674 - 2869（2026）01 - 0026 - 07
作者:
任亚蕾; 向梅先*
中南民族大学药学院，湖北 武汉 430074
Author(s):
REN Yalei; XIANG Meixian*
School of Pharmaceutical Sciences, South-Central Minzu University , Wuhan 430074,China
关键词:
网络药理学; 分子对接; 四物汤; 月经不调; 机制
Keywords:
network pharmacology;  molecular docking;  Siwu Decoction (Four-Substance Decoction);  irregular menstruation; mechanism
分类号:
R285
DOI:
10.19843/j.cnki.CN42-1779/TQ.202510007
文献标志码:
A
摘要:
采用网络药理学与分子对接技术，探究四物汤治疗月经不调的作用机制。利用中药系统药理学数据库与分析平台（TCMSP）收集并筛选四物汤有效成分和对应的活性靶点；从OMIM、Gene Cards、Drugbank数据库检索与“irregular menstruation”相关的疾病靶点，通过Venny 2.1.0得到药物与疾病的交集靶点，Cytoscape 3.9.1 软件构建“药物-有效成分-靶点”网络，同时进行蛋白互作（PPI）网络的构建；基于 DAVID 数据库对靶点进行GO与KEGG富集分析；最终通过 AutoDock Vina 进行分子对接验证。筛选得到的活性成分共20个，药物作用靶点113个，疾病相关的作用靶点2 821个；主要活性成分包括山奈酚、β-谷甾醇和杨梅酮等，核心靶点有IL6、TNF、ESR1、AKT1、PTGS2、BCL2、PPARG、TGFB1、GSK3B等；GO 和 KEGG 富集分析结果表明，四物汤很可能是通过调节卵巢类固醇生成通路、雌激素信号通路和催乳素信号通路等起到治疗月经不调的作用。分子对接结果显示四物汤的主要活性成分与核心靶点对接结合能均小于-5.0 kcal/mol。四物汤可通过多靶点和多通路的途径发挥治疗月经不调的作用。
Abstract:
In this study, we explored the mechanism of the traditional Chinese medicine?Siwu Decoction in treating irregular menstruation using network pharmacology and molecular docking. First，active ingredients and their putative targets of Siwu Decoction were collected and screened using the TCMSP database；targets for “irregular menstruation” were retrieved from the OMIM, GeneCards, and DrugBank databases，and the shared targets were identified using Venny 2.1.0. Then，a “Siwu Decoction-active ingredient-target” network and a protein-protein interaction (PPI) network were constructed with Cytoscape 3.9.1，followed by GO and KEGG enrichment analysis of the targets based on the DAVID database.? Finally，molecular docking validation was performed using AutoDock Vina. A total of 20 active ingredients, 113 putative targets, and 2 821 targets for “irregular menstruation” were identified. And the primary active ingredients included kaempferol, b-sitosterol，and myricetin, and core targets involved IL6, TNF, ESR1, AKT1, PTGS2, BCL2, PPARG, TGFB1, and GSK3B. GO and KEGG enrichment analysis indicated that Siwu Decoction may treat menstrual irregularities by regulating pathways such as ovarian steroidogenesis, estrogen signaling, and prolactin signaling. Molecular docking revealed strong binding affinities (all values < -5.0 kcal/mol) between the primary active ingredients and the core targets. In conclusion, Siwu Decoction exerts its therapeutic effects on irregular menstruation through a multi-target and multi-pathway mechanism.

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备注/Memo

备注/Memo:
收稿日期：2025-10-22
基金项目：湖北中医药管理局重点项目（ZY2025D020）
作者简介：任亚蕾，硕士研究生。Email：2275621219@qq.com
*通信作者：向梅先，博士，教授。Email：756616131@qq.com
更新日期/Last Update: 2026-03-09