| 郑慧,王思为,蓝天,楼丽君,张峰.基于网络药理学和分子对接探讨理气中药枳壳改善非酒精性脂肪性肝病的作用机制[J].浙江中西医结合杂志,2022,32(2): |
| 基于网络药理学和分子对接探讨理气中药枳壳改善非酒精性脂肪性肝病的作用机制 |
| Mechanism of Qi-regulating Chinese medicine Aurantii Fructus on treatment of non-alcoholic fatty liver disease based on network pharmacology and molecular docking |
| 投稿时间：2021-07-20 修订日期：2021-11-24 |
| DOI： |
| 中文关键词: 网络药理学 枳壳 NAFLD 机制研究 |
| 英文关键词:Network Pharmacology Aurantii Fructus NAFLD Mechanism |
| 基金项目:浙江省中医药科技计划项目(2021ZB328)；浙江省医药卫生科技计划项目(2019PY089)；衢州市科技计划竞争性分配项目(2018K20) |
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| 中文摘要: |
| 摘要：目的 基于网络药理学和分子对接研究枳壳改善非酒精性脂肪性肝病（NAFLD）的作用机制。方法 以化合物的口服生物利用度（OB）和类药性（DL）为标准，采用中药系统药理学分析平台（TCMSP）、GeneCards、OMIM、TTD、DisGeNET等数据库，并结合课题组前期对枳壳成分分析研究，筛选枳壳主要活性成分及改善NAFLD的作用靶点。采用Cytoscape3.7.2软件构建中药-活性成分-靶点网络，采用STRING系统进行PPI网络分析提取核心网络，通过Metascape平台进行基因功能（GO）和通路注释（KEGG）富集分析。最后通过分子对接验证枳壳关键活性成分与核心靶点的作用特点。结果 经筛选得到枳壳干预NAFLD的主要有效成分为β-谷甾醇、柚皮苷、川陈皮素、新橙皮苷；关键靶点为AKT1、TNF、TP53、CAT、JUN、MAPK8等；GO分析包括患者体内营养水平、氧化应激等；KEGG主要涉及NAFLD、AGE-RAGE、TNF等信号通路。分子对接结果显示枳壳活性成分与核心靶点有较好的结合力。结论 枳壳活性成分可通过多靶点、多通路发挥改善NAFLD的作用，其中主要涉及胰岛素抵抗、氧化应激和炎症反应等机制。 |
| 英文摘要: |
| ABSTRACT: OBJECTIVE To study the mechanism of Aurantii Fructus on treatment of non-alcoholic fatty liver disease (NAFLD) based on network pharmacology and molecular docking. METHODS Taking the oral bioavailability (OB) and drug-like properties (DL) of the compounds as the standards, the main active ingredients of Aurantii Fructus were screened by TCMSP platform and combining with the analysis of Aurantii Fructus in early research. GeneCards, OMIM, TTD and DisGeNET were used to screen the non-alcoholic fatty liver disease related genes. Cytoscape 3.7.2 was used to construct the drug-ingredient-target network, then STRING was used to extract the core network by analyzing the network topology of the PPI. Finally, Metascape was used to analyze the Gene ontology and KEGG pathways. Finally, molecular docking was used to verify the characteristics of key components and core targets of Fructus Aurantii. RESULTS The main active ingredients of Aurantii Fructus in intervention of NAFLD were beta-sitosterol, naringenin, nobiletin and neohesperidin. The key targets were AKT1, TNF, TP53, CAT, JUN and MAPK8. GO enrichment analysis mainly included nutrient levels、oxidoreductase activity and so on , and KEGG pathway analysis involved such as NAFLD, AGE-RAGE signaling pathway in diabetic complications and TNF signaling pathway. The results of molecular docking showed that the active ingredients of Fructus Aurantii had a good affinity with the core targets. CONCLUSION The active ingredients of Aurantii Fructus on treatment of NAFLD through multi-target and multi-pathway, mainly involving the mechanisms of insulin resistance, oxidative stress and inflammatory response. |
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