Preliminary exploration of the mechanism of Qingfei Paidu decoction against novel coronavirus pneumonia based on network pharmacology and molecular docking technology
10.16438/j.0513-4870.2020-0136
- VernacularTitle:基于网络药理学和分子对接技术初步探索“清肺排毒汤”抗新型冠状病毒肺炎作用机制
- Author:
Hao WU
1
;
Jia-qi WANG
1
;
Yu-wei YANG
1
;
Tian-yi LI
1
;
Yi-jia CAO
1
;
Yu-xia QU
1
;
Yu-jie JIN
2
;
Chen-ning ZHANG
1
,
3
;
Yi-kun SUN
1
Author Information
1. School of Chinese Materia Medica, Beijing University of Chinese Medicine, Beijing 102488, China
2. Taihe Hospital, Hubei University of Medicine, Shiyan 442000, China
3. Taihe Hospital, Hubei University of Medicine, Shiyan 442000, China
- Publication Type:Research Article
- Keywords:
COVID-19;
Qingfei Paidu decoction;
network pharmacology;
molecular docking technology;
preliminary exploration
- From:
Acta Pharmaceutica Sinica
2020;55(3):374-383
- CountryChina
- Language:Chinese
-
Abstract:
Traditional Chinese medicine (TCM) network pharmacology and molecular docking technology were applied to explore the mechanism of anti-coronavirus pneumonia (coronavirus disease 2019, COVID-19) of Qingfei Paidu decoction. The Chinese Pharmacopoeia (2015 edition) and Traditional Chinese Medicine Systems Pharmacology (TCMSP), OMIM (Online Mendelian Inheritance in Man), GeneCard, STRING, and others online databases are used for building a series of network, and selecting the core target and analyzing the signal pathway. Finally, we make molecular docking predictions for the important compounds. The results showed that the Qingfei Paidu decoction compound-pneumonia target network contained 292 compounds and 214 corresponding targets, and the core targets involved AKT1 (AKT serine/threonine kinase 1), IL6 (interleukin 6), MAPK8 (mitogen-activated protein kinase 8), MAPK1 (mitogen-activated protein kinase 1), and JUN (jun proto-oncogene). GO (Gene Ontology) function enrichment analysis yielded 858 GO entries, and KEGG (Kyoto Encyclopedia of Genes and Genomes) enrichment screening yielded 122 related pathways, including hypoxia inducible factor-1 (HIF-1) and Toll-like receptor (TLRs) signaling pathways related to pneumonia, as well as T-cell receptor (TCR) signaling pathway related to lung injury protection. The molecular docking results showed that some core compounds of the Chinese herbal medicine of Qingfei Paidu decoction have a certain degree of affinity for 2019-novel coronavirus (2019-nCoV) main protease (3C-like protease, 3CLpro) and angiotensin-converting enzyme 2 (ACE2). In this paper, we preliminarily explored the potential therapeutic mechanism for Qingfei Paidu decoction to against COVID-19 and predicted the active ingredients. We hope that the results will help to the further study on the active ingredients and mechanism of Qingfei Paidu decoction to COVID-19.
