Potential molecular mechanism for Chaiyin Granules against coronavirus infection based on network pharmacology and molecular docking
10.7501/j.issn.0253-2670.2020.19.019
- VernacularTitle: 基于网络药理学和分子对接技术探讨柴银颗粒抗冠状病毒感染潜在分子机制
- Author:
Yuan-Fang SUN
1
Author Information
1. School of Pharmacy, Shanghai Jiao Tong University
- Publication Type:Journal Article
- Keywords:
Baicalin;
Chaiyin Granules;
Coptisine;
Coronavirus;
Cubebin;
Molecular docking;
Molecular mechanism;
Network pharmacology
- From:
Chinese Traditional and Herbal Drugs
2020;51(19):4999-5009
- CountryChina
- Language:Chinese
-
Abstract:
Objective: To reveal the molecular mechanism of Chaiyin Granules in treatment of coronavirus infection based on network pharmacology and molecular docking. Methods: The chemical constituents of Chaiyin Granules were collected by TCMSP database. SwissTargetPrediction database and GeneCards database were used to predict the potential targets of active ingredients and coronavirus. The potential active ingredients and its targets of Chaiyin Granules in the treatment of coronavirus infection were found through Venn diagram. The potential active compounds-targets network and the PPI network were visualized by Cytoscape 3.7.0. GO-enriched analysis and KEGG pathways analysis were constructed on STRING database. The molecular docking of potential active compounds and key targets was achieved by autodock vina 1.1.2. Results: Fifty-one potential active ingredients and 14 potential targets for Chaiyin Granules on treatment of coronavirus infection were obtained. KEGG pathways analysis showed that 44 metabolic pathways were involved to Chaiyin Granules effect on coronavirus infection, including MAPK signaling pathway, PI3K-Akt signaling pathway, mTOR signaling pathway, Fc epsilon RI signaling pathway and IL-17 signaling pathway. The results of molecular docking showed that baicalin, cubebin, coptisine, daidzein-4,7-diglucoside, linarin, liquiritin, luteolin and wogonin in Chaiyin Granules had strong affinity with NTRK2, PRKCα, TNF, VEGFA, GSK3β. Conclusion: This study elaborated that baicalin, cubebin and coptisine in Chaiyin Granules interacted with NTRK2, PRKCα, TNF, VEGFA, GSK3β and regulated PI3K-Akt/mTOR, ErbB/Ras and IL-17 signaling pathways to inhibit the invasion and replication of coronavirus and enhance immunity to battle against coronavirus infection. This study provides a research basis and theoretical basis for the application of Chaiyin Granules in the treatment of anti-coronavirus infection.
