Identifying the molecular targets and mechanisms of xuebijing injection for the treatment of COVID-19 via network pharmacology and molecular docking

ABSTRACT

Xuebijing Injection have been found to improve the clinical symptoms of COVID-19 and alleviate disease severity, but the mechanisms are currently unclear. This study aimed to investigate the potential molecular targets and mechanisms of the Xuebijing injection in treating COVID-19 via network pharmacology and molecular docking analysis. The main active ingredients and therapeutic targets of the Xuebijing injection, and the pathogenic targets of COVID-19 were screened using the TCMSP, UniProt, and GeneCard databases. According to the ‘Drug-Ingredients-Targets-Disease’ network built by STRING and Cytoscape, AKT1 was identified as the core target, and baicalein, luteolin, and quercetin were identified as the active ingredients of the Xuebijing injection in connection with AKT1. R language was used for enrichment analysis that predict the mechanisms by which the Xuebijing injection may inhibit lipopolysaccharide-mediated inflammatory response, modulate NOS activity, and regulate the TNF signal pathway by affecting the role of AKT1. Based on the results of network pharmacology, a molecular docking was performed with AKT1 and the three active ingredients, the results indicated that all three active ingredients could stably bind with AKT1. These findings identify potential molecular mechanisms by which Xuebijing Injection inhibit COVID-19 by acting on AKT1.

GRAPHICAL ABSTRACT

KEYWORDS:

• AKT1
• covid-19
• molecular docking
• network pharmacology
• xuebijing injection

Abbreviations

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Disclosure of potential conflicts of interest

No potential conflict of interest was reported by the author(s).

Data availability statement

Publicly available datasets were analyzed in this study. This data can be found here: [GeneCards] at [https://www.genecards.org/], [Traditional Chinese Medicine Systems Pharmacology Database (TCMSP)] at [http://tcmspw.com/tcmsp.php], [UniProt] at [https://www.uniprot.org/], [STRING] at [https://STRING-db.org/cgi/input.pl], [Pubchem] at [https://pubchem.ncbi.nlm.nih.gov/], [RCSB Protein Data Bank] at [http://www.rcsb.org/].

Highlight

(1) AKT1 was identified as the core target of Xuebijing injection used to treat COVID-19.

(2) Xuebijing injection may inhibit lipopolysaccharide-mediated inflammatory response.

(3) Xuebijing injection may regulate nitric-oxide synthase activity and the TNF signal pathway.

(4) Baicalein, luteolin, and quercetin may be the active ingredients of Xuebijing injection connected with AKT1.

Correction Statement

This article has been republished with minor changes. These changes do not impact the academic content of the article.

Additional information

Funding

This work was supported by the [Comprehensive Evaluation System for Hospital Drugs released by Ministry of Science and Technology] under Grant [number 1871].