基于网络药理学-分子对接技术探讨高粱泡叶抗炎作用的分子机制

Molecular mechanism of the anti-inflammatory effect of Rubus lamberianus Ser leaves based on network pharmacology and molecular docking

目的:本研究旨在采用网络药理学与分子对接技术,揭示高粱泡叶在抗炎治疗中的潜在作用机制。方法:通过网络药理学数据库筛选识别出高粱泡叶关联的抗炎靶点,并进行蛋白互作网络(PPI)、基因本体论(GO)富集分析及京都基因与基因组百科全书(KEGG)通路分析;同时,利用Autodock软件对关键靶点进行分子对接模拟。结果:从高粱泡叶中鉴定了30种活性成分,涉及493个潜在靶点和2004个疾病相关靶点,其中直接参与抗炎治疗的核心靶点共计131个,如IL-6、TNF-α、IL-1β、ALB、AKT1、EGFR、SRC、TP53、ATAT3、PTGS2等。GO功能富集与KEGG通路分析表明,高粱泡叶抗炎效应可能与PI3K-AKT信号通路、MAPK信号传导途径以及cAMP信号通路在内的170条生物通路密切相关。分子对接实验证实这些主要活性成分与相应靶蛋白间具有良好的结合亲和力。结论:高粱泡叶可能通过多种成分、多靶点、多信号通路发挥抗炎作用与机制,为深入研究高粱泡叶及其活性成分抗炎的作用机制提供实验依据和理论参考。

The aim of this study is to reveal the potential action mechanism of the anti-inflammatory effect of Rubus lamberianus Ser leaves by using network pharmacology and molecular docking technology.The anti-inflammatory targets associated with Rubus lamberianus Ser leaves were screened and identified through the network pharmacology database,and protein-protein interaction network(PPI),gene ontology(GO)enrichment analysis and Kyoto Encyclopedia of Genes and Genomes(KEGG)pathway analysis were performed.Meanwhile,molecular docking simulation of the key targets was carried out using Autodock software.Thirty active ingredients were identified in Rubus lamberianus Ser leaves,involving 493 potential targets and 2004 disease-related targets,of which a total of 131 core targets were directly involved in anti-inflammatory therapy,including IL-6,TNF-α,IL-1β,ALB,AKT1,EGFR,SRC,TP53,ATAT3,PTGS2,etc.GO functional enrichment and KEGG pathway analysis indicated that the anti-inflammatory effect of Rubus lamberianus Ser leaves might be closely related to 170 biological pathways,including PI3K-AKT signaling pathway,MAPK signaling pathway,and cAMP signaling pathway.Molecular docking experiments confirmed that these main active ingredients have good binding affinity with the corresponding target proteins.In conclusion,Rubus lamberianus Ser leaves may exert anti-inflammatory effect through multiple components,targets,and signaling pathways.This study has provided experimental basis and theoretical reference for the in-depth study on the anti-inflammatory mechanism of Rubus lamberianus Ser leaves and its active components.