Mechanism of Huazhi Rougan Granules in the Treatment of Non-Alcoholic Fatty Liver Disease Based on Network Pharmacology and Molecular Docking

LIU Yingying; ZHANG Jingyuan; TAN Yingying; WANG Haojia; WU Chao; FAN Xiaotian; LI Jialin; CHEN Meilin; WU Jiarui

doi:10.14009/j.issn.1672-2124.2022.04.003

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Mechanism of Huazhi Rougan Granules in the Treatment of Non-Alcoholic Fatty Liver Disease Based on Network Pharmacology and Molecular Docking

更新时间：2022-10-08

- Mechanism of Huazhi Rougan Granules in the Treatment of Non-Alcoholic Fatty Liver Disease Based on Network Pharmacology and Molecular Docking
- Vol. 22, Issue 4, Pages: 395-400(2022)
- 作者机构：
  
  北京中医药大学中药学院
- 作者简介：
- 基金信息：
- DOI：10.14009/j.issn.1672-2124.2022.04.003
  CLC： R285
- Published：2022，
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LIU Yingying, ZHANG Jingyuan, TAN Yingying, et al. Mechanism of Huazhi Rougan Granules in the Treatment of Non-Alcoholic Fatty Liver Disease Based on Network Pharmacology and Molecular Docking. [J]. 22(4):395-400(2022)
DOI：

LIU Yingying, ZHANG Jingyuan, TAN Yingying, et al. Mechanism of Huazhi Rougan Granules in the Treatment of Non-Alcoholic Fatty Liver Disease Based on Network Pharmacology and Molecular Docking. [J]. 22(4):395-400(2022) DOI： 10.14009/j.issn.1672-2124.2022.04.003.

摘要

目的：基于网络药理学和分子对接技术，探讨化滞柔肝颗粒治疗非酒精性脂肪性肝病(NAFLD)的作用机制。方法：利用中药系统药理学数据库与分析平台、中医药百科全书数据库对药物化合物靶点进行筛选，利用GeneCards数据库、DigSee数据库等对NAFLD疾病靶点进行筛选，进而构建相关网络。运用R语言对共有靶点进行基因本体功能富集分析和京都基因与基因组百科全书(KEGG)通路富集分析。最后将关键化合物与核心靶点进行分子对接验证，利用Pymol软件对结果进行可视化处理。结果：预测得到的核心化合物为槲皮素、山柰酚、木犀草素和汉黄芩素，核心靶点为信号转导及转录激活因子3、JUN、白细胞介素6、肿瘤坏死因子、CXC趋化因子配体8、血管内皮生长因子A、表皮生长因子、白细胞介素1β、趋化因子配体2和肿瘤蛋白p53。KEGG通路富集分析结果显示，作用的通路与传染病、免疫系统、内分泌和代谢性疾病相关，如糖尿病并发症中的AGE-RAGE信号通路、人巨细胞病毒感染等信号通路。结论：本研究结果验证和预测了化滞柔肝颗粒治疗NAFLD的作用机制，为进一步深入揭示其作用机制奠定了良好基础。

Abstract

OBJECTIVE: To probe into the potential mechanism of Huazhi Rougan Granules in the treatment of non-alcoholic fatty liver disease（NAFLD） based on network pharmacology and molecular docking. METHODS: The drug compound targets were screened by using the Traditional Chinese Medicine Systematic Pharmacology Database and Analysis Platform and the Encyclopedia of Chinese Medicine database

the disease targets of NAFLD were screened by using the GeneCards database and DigSee database

so that the related networks were constructed. Gene ontology function enrichment analysis and Kyoto Encyclopedia of Genes and Genomes（KEGG） pathway enrichment analysis were performed for the shared targets by using R language. Finally

the molecular docking verification of key compounds and core targets was conducted

and the results were visualized by using Pymol software. RESULTS: The predicted core compounds were quercetin

kaempferol

luteolin and wogonin

the core targets were signal transduction and activating transcription factor 3

JUN

interleukin-6

tumor necrosis factor

CXCL8

vascular endothelial growth factor A

epidermal growth factor

interleukin-1β

chemokine ligand 2 and TP53. The results of KEGG pathway enrichment analysis showed that the pathways were associated with infectious diseases

immune system

endocrine and metabolic diseases

such as the AGE-RAGE signaling pathway

human cytomegalovirus infection and other signaling pathways in diabetic complications. CONCLUSIONS: The results of this study have initially validated and predicted the mechanism of Huazhi Rougan granules in the treatment of NAFLD

which laid a good foundation for further insight into its mechanism of action.

关键词

非酒精性脂肪肝化滞柔肝颗粒网络药理学分子对接机制

Keywords

Non-alcoholic fatty liver diseaseHuazhi Rougan granulesNetwork pharmacologyMolecular dockingMechanism

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