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Identification of a Potential Peptide Inhibitor of SARS-CoV-2 Targeting its Entry into the Host Cells
Mirza S Baig1, Manikandan Alagumuthu2, Sajjan Rajpoot2
1Discipline of Biosciences and Biomedical Engineering (BSBE), Indian Institute of Technology Indore (IITI), Simrol, Indore, MP, India. msb.iit@iiti.ac.in.
Background And Objective:
Coronavirus disease (COVID-19) is an ongoing pandemic caused by severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2). Due to the incessant spread of the disease with substantial morbidity and mortality rates, there is an urgent demand for effective therapeutics and vaccines to control and diminish this pandemic. A critical step in the crosstalk between the virus and the host cell is the binding of SARS-CoV-2 spike protein to the angiotensin-converting enzyme 2 (ACE2) receptor present on the surface of the host cells. Hence, inhibition of this interaction could be a promising strategy to combat the SARS-CoV-2 infection.
Methods:
Docking and Molecular Dynamics (MD) simulation studies revealed that designed peptide maintains their secondary structure and provide a highly specific and stable binding (blocking) to SARS-CoV-2.
Results:
We have designed a novel peptide that could inhibit SARS-CoV-2 spike protein interaction with ACE2, thereby blocking the cellular entry of the virus.
Conclusion:
Our findings suggest that computationally developed inhibitory peptide may be developed as an anti-SARS-CoV-2 agent for the treatment of SARS-CoV-2 infection. We further plan to pursue the peptide in cell-based assays and eventually for clinical trials.
Insights
A novel peptide was designed to block severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) entry into host cells by inhibiting spike protein binding to ACE2 receptors. This computational approach may lead to new COVID-19 treatments.
Area of Science:
- Biochemistry
- Virology
- Computational Biology
Background:
- Coronavirus disease (COVID-19) pandemic caused by SARS-CoV-2 necessitates effective therapeutics.
- SARS-CoV-2 spike protein binding to ACE2 receptors facilitates host cell entry.
- Inhibiting this spike protein-ACE2 interaction is a key strategy against SARS-CoV-2 infection.
Purpose of the Study:
- To design a novel peptide inhibitor targeting the SARS-CoV-2 spike protein-ACE2 interaction.
- To computationally validate the peptide's efficacy in blocking viral entry.
Main Methods:
- Utilized docking and Molecular Dynamics (MD) simulations.
- Assessed peptide secondary structure stability and binding specificity to SARS-CoV-2.
Main Results:
- Successfully designed a peptide inhibitor.
- Demonstrated highly specific and stable binding of the peptide to SARS-CoV-2.
- The peptide effectively blocks SARS-CoV-2 spike protein interaction with ACE2 receptors.
Conclusions:
- The computationally designed peptide shows potential as an anti-SARS-CoV-2 therapeutic agent.
- Further development through cell-based assays and clinical trials is planned.
- This peptide represents a promising strategy for combating SARS-CoV-2 infection.
