[1]张红军,王淑美,赵凤林,等.基于网络药理学和分子对接方法探讨温阳化饮汤方抗慢性心力衰竭心肌纤维化的作用机制[J].医学信息,2026,39(05):34-41.[doi:10.3969/j.issn.1006-1959.2026.05.006]
　ZHANG Hongjun,WANG Shumei,ZHAO Fenglin,et al.Exploring the Mechanism of Wenyang Huayin Decoction on Anti-myocardial Fibrosis in Chronic Heart Failure Based on Network Pharmacology and Molecular Docking Method[J].Journal of Medical Information,2026,39(05):34-41.[doi:10.3969/j.issn.1006-1959.2026.05.006]
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基于网络药理学和分子对接方法探讨温阳化饮汤方抗慢性心力衰竭心肌纤维化的作用机制()

医学信息[ISSN:1006-1959/CN:61-1278/R]

卷:
39卷
期数:
2026年05期
页码:
34-41
栏目:
中医药信息学
出版日期:
2026-03-01

文章信息/Info

Title:
Exploring the Mechanism of Wenyang Huayin Decoction on Anti-myocardial Fibrosis in Chronic Heart Failure Based on Network Pharmacology and Molecular Docking Method
文章编号:
1006-1959（2026）05-0034-08
作者:
张红军1; 王淑美1; 2; 赵凤林3; 黄路梅3
1.重庆医科大学中医药学院，重庆 400016；2.重庆中医药学院中西医结合学院，重庆 402760；3.重庆中医药学院附属垫江医院心病科，重庆 408399
Author(s):
ZHANG Hongjun1;  WANG Shumei1; 2;  ZHAO Fenglin3;  HUANG Lumei3
1.College of Traditional Chinese Medicine, Chongqing Medical University, Chongqing 400016, China; 2.College of Chinese and Modern Medicine, Chongqing University of Chinese Medicine, Chongqing 402760, China;3.Department of Cardiology, Dianjiang Hospital Affiliated to Chongqing University of Chinese Medicine, Chongqing 408399, China
关键词:
温阳化饮汤方; 慢性心力衰竭; 心肌纤维化; 网络药理学; 分子对接; 信号通路
Keywords:
Wenyang Huayin decoction;  Chronic heart failure;  Myocardial fibrosis;  Network pharmacology;  Molecular docking;  Signaling pathway
分类号:
R541.6
DOI:
10.3969/j.issn.1006-1959.2026.05.006
文献标志码:
A
摘要:
目的 通过网络药理学和分子对接方法探讨温阳化饮汤方抗慢性心力衰竭心肌纤维化的作用机制。方法 基于本草组鉴-HERB数据库，以Lipinski类药五原则和胃肠吸收为“high”筛选温阳化饮汤方各药味的成分及治疗靶点，借助GeneCards、DisGeNET、OMIM、PharmGKB、TTD及DrugBank数据库，筛选慢性心力衰竭（CHF）与心肌纤维化（MF）相关靶点，作韦恩图以取成分-疾病交集靶点；通过String数据库构建蛋白质相互作用（PPI）网络，经Cytoscape3.8.0的CytoNCA插件筛选核心靶点，并借助Cytoscape软件进行“药物-疾病-成分-靶点”拓扑分析；将PPI网络中的核心靶点导入David数据库进行GO功能注释和KEGG通路富集分析；最后运用AutoDock Vina软件与PyMol软件进行分子对接及可视化处理。结果 共获得744个活性成分，1330个药物靶点，672个CHF、MF靶点，176个交集基因。中药核心成分为异鼠李素、槲皮素、山奈酚、邻苯二甲酸二丁酯、橙花醇乙酸酯。核心靶点为SRC、AKT1、TP53、STAT3和IL6蛋白。GO分析主要富集于炎症反应、细胞迁移的正向调控、质膜、细胞外区域、蛋白质结合、相同的蛋白质结合等。KEGG主要通路为癌症的发病途径、血脂与动脉粥样硬化、癌症中的蛋白聚糖、PI3K-Akt 信号通路以及人类巨细胞病毒感染信号通路。分子对接结果显示，核心成分与核心靶点蛋白具有良好的结合效果。结论 温阳化饮汤方抗CHF、MF的作用机制，可能与其4个核心成分作用于SRC、AKT1、TP53、STAT3、IL6核心靶点，调控多个通路，发挥抑制炎症反应、调节能量代谢、抑制细胞凋亡和抗心肌纤维化等作用有关。
Abstract:
Objective To explore the mechanism of Wenyang Huayin decoction on anti-myocardial fibrosis in chronic heart failure by network pharmacology and molecular docking. Methods Based on the HERB database, we screened the components and therapeutic targets of Wenyang Huayin decoction using Lipinski′s five principles and gastrointestinal absorption as the "high". Relevant targets associated with chronic heart failure (CHF) and myocardial fibrosis (MF) were screened using the GeneCards, DisGeNET, OMIM, PharmGKB, TTD, and DrugBank databases. A Venn diagram was constructed to identify intersecting targets between component-related and disease-related genes. A protein-protein interaction (PPI) network was subsequently established using the STRING database, and core targets were identified through topological analysis via the CytoNCA plugin in Cytoscape (version 3.8.0). Furthermore, a "drug-disease-component-target" network was constructed and topologically analyzed using Cytoscape software. To elucidate the biological functions and signaling pathways of the core targets, Gene Ontology (GO) functional annotation and Kyoto Encyclopedia of Genes and Genomes (KEGG) pathway enrichment analyses were performed using the DAVID database. Finally, molecular docking simulations were conducted using AutoDock Vina, and the docking results were visualized with PyMol software. Results A total of 744 active ingredients, 1330 drug targets, 672 CHF and MF targets and 176 intersecting genes were obtained. The core components of TCM were isorhamnetin, quercetin, kaempferol, dibutyl benzene dicarboxylate, and nerolidol acetate. Core targets were SRC, AKT1, TP53, STAT3 and IL6 proteins. GO analysis was mainly enriched in inflammatory response, positive regulation of cell migration, plasma membrane, extracellular region, protein binding,and binding of identical proteins. KEGG major pathways were pathways of cancer, lipids and atherosclerosis, proteoglycans in cancer, PI3K-Akt signaling pathway, and the human cytomegalovirus infection signaling pathway. The results of molecular docking showed that the core components had good binding effects with the core target proteins. Conclusion The mechanism of anti-CHF and anti-MF of Wenyang Huayin decoction may be related to the fact that its four core components act on the core targets of SRC, AKT1, TP53, STAT3 and IL6, modulate multiple pathways, and play a role in inhibiting inflammation, regulating energy metabolism, inhibiting apoptosis, and resisting myocardial fibrosis.

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更新日期/Last Update: 1900-01-01