Mechanisms of Ertong Huichun Granules in treatment of respiratory virus infection diseases by network pharmacology and molecular docking
10.7501/j.issn.0253-2670.2020.19.020
- VernacularTitle: 基于网络药理学和分子对接技术探讨儿童回春颗粒治疗呼吸道病毒感染疾病的作用机制
- Author:
Xin-Ning ZHANG
1
Author Information
1. School of Pharmacy, Shanghai Jiao Tong University
- Publication Type:Journal Article
- Keywords:
7,8-didehydrocimigenol;
Cimicifugoside;
Cimigenol;
Ertong Huichun Granules;
Mechanism;
Molecular docking;
Network pharmacology;
Respiratory virus infection diseases
- From:
Chinese Traditional and Herbal Drugs
2020;51(19):5010-5018
- CountryChina
- Language:Chinese
-
Abstract:
Objective: To explore the mechanism of Ertong Huichun Granules in treatment of respiratory virus infection diseases by network pharmacology and molecular docking. Methods: TCMIP, TCMSP and BATMAN-TCM databases were used to search and summarize the meridian and components of medicinal materials from Ertong Huichun Granules. PubChem and Swiss Target Prediction database were used to query the targets corresponding to the active components, and the respiratory virus infection-related targets were inquired in the GeneCards database. The KEGG pathway and GO biological process enrichment were analyzed by DAVID database, and the relevant network was constructed by Cytoscape software. According to the analysis results of the network diagram, components and targets were selected for molecular docking. Results: The herbs in Ertong Huichun Granules were most attributed to lung, stomach, liver meridian; combining database and literature retrieval. A total of 126 Chinese native medicine ingredients and 55 targets were ensured for constructing network. KEGG pathways mainly included cancer, hepatitis related pathways, PI3K-Akt signaling pathway, TNF signaling pathway, and HIF-1 signaling pathway, which were mainly involved in inflammatory response, transmembrane receptor protein tyrosine kinase signaling pathway, hypoxia response, and other biological processes. Molecular docking results showed that 7,8-didehydrocimigenol, cimicifugoside, and cimigenol from Cimicifuga foetida had good binding capacity with PTGS2, MAPK, ACE2, and 3CL hydrolase (3CLpro), and maybe have potential anti-respiratory virus effects. Conclusion: Gallic acid, 7,8-didehydrocimigenoll, ccimicifugoside, baicalin, and other ingredients from Ertong Huichun Granules can be through PTGS2, EGFR, MAPK, IL2, ACE2, and 3CLpro targets for reducing inflammatory reaction, interference virus invasion of the host and inhibiting the virus replication to play the role of treating the respiratory virus infection diseases.
