Mechanism of Huo-Xiang-Zheng-Qi in Preventing and Treating COVID-19: A Study Based on Network Pharmacology and Molecular Docking Techniques
Natural Product Communications
; 17(7), 2022.
Article
in English
| EMBASE | ID: covidwho-1956964
ABSTRACT
Objective:
The Chinese herbal formula Huo-Xiang-Zheng-Qi (HXZQ) is effective in preventing and treating coronavirus disease 19 (COVID-19) infection;however, its mechanism remains unclear. This study used network pharmacology and molecular docking techniques to investigate the mechanism of action of HXZQ in preventing and treating COVID-19.Methods:
The Traditional Chinese Medicine Systems Pharmacology Database and Analysis Platform (TCMSP) was used to search for the active ingredients and targets of the 10 traditional Chinese medicines (TCMs) of HXZQ prescription (HXZQP). GeneCards, Online Mendelian Inheritance in Man (OMIM), Pharmacogenomics Knowledge Base (PharmGKB), Therapeutic Target Database (TTD), and DrugBank databases were used to screen COVID-19-related genes and intersect them with the targets of HXZQP to obtain the drug efficacy targets. Cytoscape 3.8 software was used to construct the drug-active ingredient–target interaction network of HXZQP and perform protein–protein interaction (PPI) network construction and topology analysis. R software was used to perform Gene Ontology (GO) and Kyoto Encyclopedia of Genes and Genomes (KEGG) pathway enrichment analysis. Finally, AutoDock Vina was utilized for molecular docking of the active ingredients of TCM and drug target proteins.Results:
A total of 151 active ingredients and 250 HXZQP targets were identified. Among these, 136 active ingredients and 67 targets of HXZQP were found to be involved in the prevention and treatment of COVID-19. The core proteins identified in the PPI network were MAPK1, MAPK3, MAPK8, MAPK14, STAT3, and PTGS2. Using GO and KEGG pathway enrichment analysis, HXZQP was found to primarily participate in biological processes such as defense response to a virus, cellular response to biotic stimulus, response to lipopolysaccharide, PI3K-Akt signaling pathway, Th17 cell differentiation, HIF-1 signaling pathway, and other signaling pathways closely related to COVID-19. Molecular docking results reflected that the active ingredients of HXZQP have a reliable affinity toward EGFR, MAPK1, MAPK3, MAPK8, and STAT3 proteins.Conclusion:
Our study elucidated the main targets and pathways of HXZQP in the prevention and treatment of COVID-19. The study findings provide a basis for further investigation of the pharmacological effects of HXZQP.
adult; article; bioinformatics software; cell differentiation; Chinese medicine; controlled study; coronavirus disease 2019; drug effect; drug efficacy; gene ontology; human; KEGG; knowledge base; male; Mendelian inheritance; molecular docking; nonhuman; pathway enrichment analysis; pharmacogenomics; Pi3K/Akt signaling; prescription; protein protein interaction; qi; Severe acute respiratory syndrome coronavirus 2; signal transduction; stimulus response; systems pharmacology; Th17 cell; core protein; cyclooxygenase 2; endogenous compound; epidermal growth factor receptor; hypoxia inducible factor 1; lipopolysaccharide; mitogen activated protein kinase 1; mitogen activated protein kinase 14; mitogen activated protein kinase 3; STAT3 protein; stress activated protein kinase 1; unclassified drug
Full text:
Available
Collection:
Databases of international organizations
Database:
EMBASE
Language:
English
Journal:
Natural Product Communications
Year:
2022
Document Type:
Article
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