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Disrupting SARS-CoV-2 Spike Protein Activity: A Virtual Screening and Binding Assay Study
Luís Queirós-Reis1, Rui Alvites1,2,3,4, Ana Colette Maurício1,2,3
1Abel Salazar Institute of Biomedical Sciences (ICBAS), University of Porto, 4050-313 Porto, Portugal.
International Journal of Molecular Sciences
|January 11, 2025
Summary
Researchers identified compounds that inhibit SARS-CoV-2 entry by targeting the spike protein
Area of Science:
- Virology
- Drug Discovery
- Structural Biology
Background:
- Severe Acute Respiratory Syndrome Coronavirus 2 (SARS-CoV-2) causes the COVID-19 pandemic.
- The SARS-CoV-2 spike protein's receptor binding domain (RBD) mediates viral entry via ACE2.
- Fatty acids, like linoleic acid (LA), can modulate spike protein interaction with ACE2.
Purpose of the Study:
- To investigate the fatty acid binding pocket (FABP) on the SARS-CoV-2 spike protein as a potential drug target.
- To identify novel compounds that inhibit SARS-CoV-2 host cell entry.
Main Methods:
- Docking-based virtual screening of drug-like compounds against the FABP.
- In vitro assays to assess inhibition of virus-host interaction.
- Cytotoxicity assays to evaluate compound safety.
Main Results:
- Multiple compounds were identified through virtual screening.
- Several compounds demonstrated significant inhibitory activity against the spike-ACE2 interaction.
- The identified compounds exhibited low cytotoxicity.
Conclusions:
- The FABP is a viable drug target for inhibiting SARS-CoV-2 entry.
- This study identified promising drug candidates for COVID-19 treatment.
- Further research can explore these compounds for therapeutic development.
