基于网络药理学和分子对接技术探讨三仁汤治疗甲流的作用机制

Discussion on the Mechanism of Sanren Decoction in the Treatment of a Flu Based on Network Pharmacology and Molecular Docking Technology

摘要: 目的：通过网络药理学及分子对接技术探讨三仁汤主要成分对甲流的作用机制。方法：通过TCMSP及HERB数据库获取三仁汤主要成分中单味药的化学成分，通过PubChem数据库得到规范化学成分名称和PubChemCID (以下简称CID)，经SwissADME数据库，筛选得到活性成分后再利用Swiss Target Prediction数据库进行靶点预测；以“InfluenzaA”为关键词，通过GeneCards、DisGeNET数据库获取与甲流相关的疾病靶点；Venny2.1.0获取三仁汤组分靶点与甲流的共有靶点；运用Cytoscape3.9.1软件构建“三仁汤–化学成分–作用靶点”网络图，并根据网络图中的degree值，筛选出三仁汤治疗甲流的核心活性成分；通过STRING数据库及Cytoscape3.9.1软件以构建交集靶点的蛋白相互作用(PPI)网络图，并筛选核心靶点；基于DAVID数据库对交集靶点的基因进行GO与KEGG富集分析，预测三仁汤治疗甲流的潜在作用通路，最后利用分子对接技术，对有效成分和对应靶点的组合能力进行验证。结果：筛选出三仁汤化学成分20个，化学成分靶点与甲流疾病共同靶点97个。“三仁汤–化学成分–共有靶点–甲流”网络图筛选核心化合物5个，分别为槲皮素、山柰酚、木犀草素、葛根素、7-甲氧基-2甲基异黄酮。PPI网络分析和KEGG富集分析发现，三仁汤可通过作用于信信号通路等核心靶点发挥治疗甲流的作用。分子对接验证其主要成分和关键靶点的相互作用，其中10,11-Dimethoxynareline与核心靶点RAF1、PRKCQ、PIK3CG的对接亲和度较高。结论：网络药理学及分子对接技术联合揭示三仁汤可以通过多靶点、多成分、多途径治疗甲流，为进一步研究及临床应用提供新思路与理论依据。

Abstract: Objective: To explore the mechanism of the main components of Sanren Decoction on methylation through network pharmacology and molecular docking. Method: Drug components and targets are screened through TCMSP and HERB databases, and disease targets are obtained with the help of GeneCards and DisGeNET databases. The “drug-active ingredients-target” network diagram is built with Cytoscape 3.9.1 software, and the genes of intersection targets are analyzed with GO and KEGG based on the DAVID database, and molecular binding energy is calculated with the help of Autodock operation. Results: 20 chemical components of Sanren decoction were screened, and 97 common targets of chemical composition targets and strients of strilearly. “Sanren decoction - chemical composition - total target - methyl flow” network diagram screen screening 5 core compounds, namely Quercetin, Kaempferol, Luteolin, Puerarin, 7-methoxy-2 methyl isoflavones. PPI network topology analysis and KEGG pathway enrichment analysis found that Sanren decoction can play a role in treating thyroid flow by acting on core targets such as signaling pathways. Molecular docking verifies the interaction between its main components and key targets, of which 10,11-Dimethoxynareline has a high docking affinity with the core targets RAF1, PRKCQ and PIK3CG. Conclusion: Network pharmacology combined with molecular docking technology reveals that Sanren Decoction can treat strients, targets and multiple pathways, providing new ideas and theoretical basis for further in-depth research and clinical application.