In Silico Screening and Testing of FDA-Approved Small Molecules to Block SARS-CoV-2 Entry to the Host Cell by Inhibiting Spike Protein Cleavage

The COVID-19 pandemic began in 2019, but it is still active. The development of an effective vaccine reduced the number of deaths; however, a treatment is still needed. Here, we aimed to inhibit viral entry to the host cell by inhibiting spike (S) protein cleavage by several proteases. We developed...

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Bibliographic Details
Published in:Viruses 2022-05, Vol.14 (6), p.1129
Main Authors: Ozdemir, E. Sila, Le, Hillary H, Yildirim, Adem, Ranganathan, Srivathsan V
Format: Article
Language:English
Subjects:
Analysis
Binding sites
Computer applications
Coronaviruses
COVID-19
Drug development
drug repurposing
Drugs
Epidemics
FDA approval
in silico screening
Medical screening
Medical tests
Methods
molecular modeling
Mutation
Performance evaluation
Proteases
Proteinase
Proteins
SARS-CoV-2
Severe acute respiratory syndrome coronavirus 2
Simulation
Spike protein
Viruses
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Summary:The COVID-19 pandemic began in 2019, but it is still active. The development of an effective vaccine reduced the number of deaths; however, a treatment is still needed. Here, we aimed to inhibit viral entry to the host cell by inhibiting spike (S) protein cleavage by several proteases. We developed a computational pipeline to repurpose FDA-approved drugs to inhibit protease activity and thus prevent S protein cleavage. We tested some of our drug candidates and demonstrated a decrease in protease activity. We believe our pipeline will be beneficial in identifying a drug regimen for COVID-19 patients.
ISSN:1999-4915
1999-4915
DOI:10.3390/v14061129