基于网络药理学的瓜蒌薤白半夏汤临床精准定位及药效成分研究

Exploration of Precision Clinical Application and Active Components of Gualou Xiebai Banxia Decoction Based on a Network Pharmacology Approach

中药经典名方瓜蒌薤白半夏汤具有行气解郁,通阳散结,祛痰宽胸的功效,主治胸痹。采用网络药理学的方法,初步探索瓜蒌薤白半夏汤的临床精准定位及发挥药效的成分,并阐述其作用机制。首先,通过TSMSP等中药成分数据库和文献收集瓜蒌薤白半夏汤的780个化学成分,再用FAF-Drugs4数据库预测成分的ADMET特性,筛选得到的294个类药成分上传至BATMAN-TCM平台预测潜在的药物靶标,将打分值大于20的靶标导入DAVID数据库分别进行疾病富集、组织分布富集、功能通路富集等,最终用Cytoscape 3.5.1软件绘制"成分-靶点-通路-功能"网络图。本次研究发现,瓜蒌薤白半夏汤作用的部位主要在心脏和肝脏,其现代主治病症可能是以心肌梗塞为主的心血管疾病,作用机理可能与心率调节、心肌细胞存活、免疫炎症、血管平滑肌收缩、脂质代谢等5类过程有关,并得到了邻苯二甲酸二丁酯、甲基丁香酚等潜在的药效成分。

Gualouxiebaibanxia decoctionis a classic Chinese medicine prescription which was known toactivate qi for relieving qi stagnation,activate Yang and remove obstruction,expelphlegm for relaxing chest,and it mainly deals with thoracic obstruction.In this study,network pharmacologywas used to reveal the clinical application,active components and mechanism of Gualouxiebaibanxia decoction.First,we collected 780 chemical components of Gualouxiebaibanxia decoction by TSMSP database and literature mining.Then,the ADMET characteristics of components was predicted by FAF-Drugs4 database.294 drug-like components filtered by ADMET characteristics were uploaded to BATMAN-TCM platform to predict potential drug targets.Next,we imported targets with a score greater than 20 into the DAVID database for functional enrichment of disease,tissue-specificity,Gene Ontologyand pathway.Finally,the“chemical components-target-pathway-function”network was shown by Cytoscape 3.5.1.This study found that Gualouxiebaibanxia decoction mainly acts on the heart and liver,and its main symptoms may be myocardial infarction which belongs to cardiovascular disease.The mechanism of Gualouxiebaibanxia decoctionmay be related to heart rate regulation,cardiomyocyte survival,immunity and inflammation,vascular smooth muscle contraction and lipid metabolism.This study got the potential active component of Gualouxiebaibanxia decoctionsuch as dibutyl phthalate and methyl eugenol.