Identification of a Potential Peptide Inhibitor of SARS-CoV-2 Targeting its Entry into the Host Cells

Drugs in R&D
Mirza S BaigUzma Saqib

Abstract

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. 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. 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. 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.

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Citations

Oct 20, 2020·Cellular and Molecular Bioengineering·Manikandan AlagumuthuMirza S Baig
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Software Mentioned

GROMACS
pyDock
ToxinPred
BIOVIA Discovery Studio
ZDOCK
Discovery studio visualizer ( BIOVIA
Chimera
pyDockWEB
ExPASy
HADDOCK

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