基于网络药理学和分子对接探讨马兰对非酒精性
脂肪性肝病的作用机制

周文双1; 孙云鹏1; 郁 阳1; 刘劲松1; 2; 方 玲3; 王国凯1; 2*

文章摘要

周文双1 ，孙云鹏1 ，郁阳1 ，刘劲松1,2 ，方玲3 ，王国凯1,2*.基于网络药理学和分子对接探讨马兰对非酒精性脂肪性肝病的作用机制[J].海南师范大学学报自科版,2023,36(2):158-166

基于网络药理学和分子对接探讨马兰对非酒精性脂肪性肝病的作用机制

Exploring the Mechanism of Kalimeris indica on Non-alcoholic Fatty Liver Disease Based on Network Pharmacology and Molecular Docking

DOI：10.12051/j.issn.1674-4942.2023.02.008

中文关键词: 马兰非酒精性脂肪性肝病网络药理学分子对接

英文关键词: Kalimeris indica non-alcoholic fatty liver disease network pharmacology molecular docking

基金项目:安徽省自然科学基金项目（2008085MH289）；安徽省高等学校自然科学研究重点项目（KJ2021A0597）

作者	单位
周文双1 ，孙云鹏1 ，郁阳1 ，刘劲松1,2 ，方玲3 ，王国凯1,2*	1. 安徽中医药大学药学院，安徽合肥 230012； 2. 中药研究与开发安徽省重点实验室，安徽合肥 230012； 3. 安徽医科大学第一附属医院药剂科，安徽合肥 230022

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中文摘要:

基于网络药理学与分子对接探讨马兰对非酒精性脂肪性肝病的作用机制，为后期研究提供理论依据。通过文献检索马兰的化学成分，用 Swiss target prediction 进行靶点预测；利用 OMIM、Gene Card、Drug bank获取非酒精性脂肪性肝病的疾病靶点，再利用Cytoscape 3.9.1构建药物-成分-靶点网络图；用 String 11.5 进行 PPI 分析，用 R 语言进行 GO 分析、KEGG 分析。筛选出 26个活性化合物，得到交集靶点55个，槲皮素、山柰酚和木犀草素可能是主要活性成分，关键靶点涉及 ESR1、EGFR、AKT1 等；GO 分析和 KEGG 分析涉及多种生物途径以及 PPAR、PI3K 等信号通路。分子对接结果显示槲皮素、山柰酚和木犀草素与ESR1、EGFR、AKT1之间具有较好的结合能力。马兰可能通过多成分、多靶点、多途径对非酒精性脂肪性肝病发挥治疗作用。

英文摘要:

To explore the mechanism of Kalimeris indica on non-alcoholic fatty liver disease (NAFLD) based on network pharmacology and molecular docking, the chemical constituents of Kalimeris indica were studied, and the Swiss target pre‑ diction was used for target prediction. OMIM, Gene Card, Drug bank were used to obtain disease targets of non-alcoholic fatty liver disease, the drug-component-target network diagram was constructed with Cytoscape 3.9.1. PPI analysis was per‑ formed using String 11.5, GO analysis and KEGG analysis were performed with R language. Twenty-six active compounds were screened and 55 intersection targets were obtained. Quercetin, kaempferol and luteolin may be the main active compo‑ nents, and the key targets involved ESR1, EGFR and AKT1. GO analysis and KEGG analysis involved a variety of biologi‑ cal pathways as well as signaling pathways such as PPAR and PI3K. The results of molecular docking showed that quercetin, kaempferol and luteolin had good binding ability with ESR1, EGFR, AKT1. Kalimeris indica may play a therapeutic role in non-alcoholic fatty liver disease through multiple components, multiple targets and multiple pathways, providing theoretical reference for experimental research.

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