Study on active ingredients of Jingfang Baidu San for preventing COVID-19 based on network pharmacology and molecular docking
10.12206/j.issn.1006-0111.202005078
- VernacularTitle:基于网络药理学和分子对接的荆防败毒散预防新型冠状病毒肺炎的活性成分研究
- Author:
Qun FENG
1
,
2
;
Yongxia GUAN
1
,
2
;
Zhiyan HUANG
2
;
Shili YE
2
;
Guoliang CHENG
2
;
Jingchun YAO
3
,
4
;
Guimin ZHANG
1
,
3
,
4
Author Information
1. Lunan Hope Pharmaceutical Co., Ltd., Linyi 276006, China
2. State Key Laboratory of Generic Manufacture Technology of Chinese Traditional Medicine, Lunan Pharmaceutical Group Co. Ltd., Linyi 276006, China.
3. State Key Laboratory of Generic Manufacture Technology of Chinese Traditional Medicine, Lunan Pharmaceutical Group Co. Ltd., Linyi 276006, China
4. Shandong New Time Pharmaceutical Co., Ltd., Linyi 273400, China.
- Keywords:
Jingfang Baidu San;
SARS-CoV-2;
COVID-19;
network pharmacology;
molecular docking
- From:
Journal of Pharmaceutical Practice
2020;38(6):485-491
- CountryChina
- Language:Chinese
-
Abstract:
Objective To investigate the active ingredients of Jingfang Baidu San for the prevention and treatment of COVID-19 by using network pharmacology and molecular docking, and to provide references for clinical applications. Methods The chemical constituents and action targets of all medicinal materials in Jingfang Baidu San were retrieved from TCMSP. Uniprot database was used to search the corresponding genes of targets. Cytoscape software was used to construct the network of medicinal materials-compounds-targets for visualization. The target proteins of COVID-19 were searched by disease databases. The intersection of both was considered to be analyzed to establish the protein-protein interaction (PPI) network by STRING database. GO function enrichment analysis and KEGG pathway enrichment analysis were performed through Metascape database to predict its mechanism. The effective strength of core constituents on preventing COVID-19 was calculated by molecular docking method. Results A total of 159 effective ingredients and 277 potential targets were obtained in Jingfang Baidu San within the given screening conditions [oral bioavailability (OB) ≥30%; drug-like (DL) ≥ 0.18], including 55 core targets with the intersection of 273 targets of COVID-19. According to the results of GO and KEGG enrichment analysis performed on the core targets, 1376 GO items and 136 KEGG pathways were obtained, involving infectious diseases, cancer, cell progress, immune system, signaling pathways etc. The results of molecular docking indicated strong binding capacity between the core ingredients and SARS-CoV-2 3CL hydrolase or angiotensin-converting enzyme II (ACE2). The hydrogen binding and hydrophobic effect were the main forms of the interaction. Conclusion The active ingredients in Jingfang Baidu San can inhibit the binding between SARS-CoV-2 protein and ACE2, thus regulating multiple targets and signal pathways, which plays a role in the prevention and the treatment of COVID-19.
