基于分子对接和系统药理学小青龙汤治疗哮喘的作用机制

为从分子层面阐述小青龙汤治疗哮喘的作用机制,探索小青龙汤的潜在靶标,本研究检索中药系统药理学数据库及分析平台(TCMSP)并根据口服生物利用度(oralbioavailability,OB)、药物相似性(drug-likeness,DL)筛选出小青龙汤的活性成分,利用Pharmmapper数据库筛选小青龙汤潜在作用靶点,挖掘CTD、Genecards数据库以筛选与哮喘相关的作用靶点,利用Cytoscape 3.6.1软件构建小青龙汤的蛋白互作网络图、化合物靶点图,并通过计算拓扑学参数找到小青龙汤中关键的作用靶点和化合物。对小青龙汤对哮喘的作用靶点进行GO分析和KEGG分析。利用iGEMDOCK软件进行分子对接,预测作用靶点和主要化合物的结合度。通过筛选得到小青龙汤活性成分、潜在作用靶点;GO分析得到43个生物学过程、11个细胞组成和9个分子功能;KEGG分析包括PI3K-Akt信号通路、HIF-1信号通路、Wnt信号通路等。初步验证和预测了小青龙汤对治疗哮喘的作用机制,并为进一步深入揭示其作用机制提供参考。

Molecular docking and network pharmacology of Xiaoqinglong decoction on asthma

To elucidate the mechanism of Xiaoqinglong decoction in the treatment of asthma from the molecular level and explore the potential target of Xiaoqinglong decoction.This study searched the Chinese medicine system pharmacology database and analysis platform(TCMSP) and screened the active ingredients of Xiaoqinglong decoction according to oral bioavailability(OB) and drug-likeness(DL),Pharmmapper database was screened as well.The potential target of Xiaoqinglong decoction,mining CTD,Genecards database to screen the target related to asthma,using Cytoscape 3.6.1 software to construct the protein interaction network map of Xiaoqinglong decoction,compound target map and find small by calculating topological parameters Key targets and compounds in Xiaoqinglong decoction.GO analysis and KEGG analysis were performed on the target of Xiaoqinglong decoction on asthma.The iGEMDOCK software was used to predict the binding of the target to the main compound by molecular docking.The active components and potential targets of Xiaoqinglong decoction were obtained by screening;43 biological processes,11 cell components and 9 molecular functions were obtained by GO analysis;KEGG analysis included PI3 K-Akt signaling pathway,HIF-1 signaling pathway,Wnt signal Pathway and other pathways.The mechanism of Xiaoqinglong decoction on the treatment of asthma was preliminarily verified and predicted.Additionally,a reference for further studies was provided.