基于网络药理学–分子对接技术探讨银翘散对小儿急性上呼吸道感染及川崎病的异病同治作用机制

Exploring the Mechanism of Action of Yin Qiao San on Paediatric Acute Upper Respiratory Tract Infections and Kawasaki Disease Based on Network Pharmacology-Molecular Docking Technique for Heterogeneous Disease Treatment

摘要: 目的：基于网络药理学及分子对接技术探讨银翘散“异病同治”小儿急性上呼吸道感染(AURIC)与川崎病(KD)的共同潜在靶点及作用机制。方法：通过TCMSP数据库中查找银翘散中药物的潜在的活性化合物及靶点，通过Drug Bank，Gene Cards，TTD，OMIM和Pharm GKB数据库得到与AURIC、KD相关的靶基因。构建“药物–成分–靶点”网络，对交集靶蛋白进行GO和KEGG分析。最后对预测靶标和化合物进行分子对接验证。结果：获得108个活性成分，对应靶点257个，筛选疾病药物共同靶标142个，KEGG通路富集显示IL-17、PI3K/Akt、TNF是AURIC、KD相关的疾病通路。分子对接结果表明银翘散与BCL2、ESR1、TP53、MAPK1、AKT1均具有较强的结合活性。结论：银翘散对治疗AURIC、KD的异病同治作用具有多成分、靶点、多通路的特点。

Abstract: Objective: To investigate the common potential targets and mechanisms of action of Yin Qiao San in the treatment of paediatric acute upper respiratory tract infection (AURIC) and Kawasaki disease (KD) based on network pharmacology and molecular docking technology. Methods: The potential active compounds and targets of Yin Qiao San were identified in TCMSP database, and the target genes related to AURIC and KD were obtained from Drug Bank, Gene Cards, TTD, OMIM and Pharm GKB databases. A drug-component-target network was constructed, and GO and KEGG analyses were performed on the intersecting target proteins. Finally, the predicted targets and compounds were verified by molecular docking. Result: The results showed that 108 active ingredients were obtained, corresponding to 257 targets, and 142 common targets were screened. KEGG pathway enrichment showed that IL-17, PI3K/Akt, and TNF were the disease pathways related to AURIC and KD. The molecular docking results showed that Yin Qiao San had strong binding activity with BCL2, ESR1, TP53, MAPK1, AKT1. Conclusion: The heterogeneous and homoeopathic effects of Yin Qiao San on the treatment of AURIC and KD are characterised by multiple components, targets and pathways.