Identification of potential therapeutic targets and mechanisms of COVID-19 through network analysis and screening of chemicals and herbal ingredients

Abstract After experiencing the COVID-19 pandemic, it is widely acknowledged that a rapid drug repurposing method is highly needed. A series of useful drug repurposing tools have been developed based on data-driven modeling and network pharmacology. Based on the disease module, we identified several...

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Bibliographic Details
Published in:Briefings in Bioinformatics 2022-01, Vol.23 (1)
Main Authors: Wang, Hong, Zhang, Jingqing, Lu, Zhigang, Dai, Weina, Ma, Chuanjiang, Xiang, Yun, Zhang, Yonghong
Format: Article
Language:English
Subjects:
Antiviral Agents - chemistry
Antiviral Agents - therapeutic use
Chemicals
Coronaviruses
COVID-19
COVID-19 - drug therapy
COVID-19 - epidemiology
Drug development
Drug Repositioning
Drug screening
Drugs
Drugs, Chinese Herbal - chemistry
Drugs, Chinese Herbal - therapeutic use
Feasibility studies
Humans
Ingredients
Molecular docking
Molecular Docking Simulation
Network analysis
Pandemics
Pharmacology
Problem Solving Protocol
Proteins
SARS-CoV-2
Screening
Therapeutic targets
Viral diseases
Viruses
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Summary:Abstract After experiencing the COVID-19 pandemic, it is widely acknowledged that a rapid drug repurposing method is highly needed. A series of useful drug repurposing tools have been developed based on data-driven modeling and network pharmacology. Based on the disease module, we identified several hub proteins that play important roles in the onset and development of the COVID-19, which are potential targets for repositioning approved drugs. Moreover, different network distance metrics were applied to quantify the relationship between drug targets and COVID-19 disease targets in the protein–protein-interaction (PPI) network and predict COVID-19 therapeutic effects of bioactive herbal ingredients and chemicals. Furthermore, the tentative mechanisms of candidates were illustrated through molecular docking and gene enrichment analysis. We obtained 15 chemical and 15 herbal ingredient candidates and found that different drugs may play different roles in the process of virus invasion and the onset and development of the COVID-19 disease. Given pandemic outbreaks, our method has an undeniable immense advantage in the feasibility analysis of drug repurposing or drug screening, especially in the analysis of herbal ingredients.
ISSN:1467-5463
1477-4054
DOI:10.1093/bib/bbab373