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

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。

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 prediction 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 performed 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 components,and the key targets involved ESR1,EGFR and AKT1.GO analysis and KEGG analysis involved a variety of biological pathways as well as signaling pathways such as PPAR and PI3K.The results of molecular docking showed that querce‑tin,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.