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Manuscript_peptide_inhibitor_v1.pdf (2.21 MB)

ACE-2-derived Biomimetic Peptides for the Inhibition of Spike Protein of SARS-CoV-2

submitted on 20.05.2020 and posted on 21.05.2020 by Saroj Kumar Panda, Parth Sarthi Sen Gupta, Satyaranjan Biswal, Abhik Kumar Ray, Malay Kumar Rana

SARS-CoV-2, a novel coronavirus causing overwhelming death and infection worldwide, has emerged as a pandemic. Compared to its predecessor SARS-CoV, SARS-CoV-2 is more infective for being highly contagious and exhibiting tighter binding with host angiotensin-converting enzyme 2 (hACE-2). The entry of the virus into host cells is mediated by the interaction of its spike protein with hACE-2. Thus, a peptide that has a resemblance to hACE-2 but can overpower the spike protein-hACE-2 interaction will be a potential therapeutic to contain this virus. The non-interacting residues in the receptor-binding domain of hACE-2 have been mutated to generate a library of 136 new peptides. Out of this library, docking and virtual screening discover seven peptides that can exert a stronger interaction with the spike protein than hACE-2. A peptide derived from simultaneous mutation of all the non-interacting residues of hACE-2 yields two-fold stronger interaction than hACE-2 and thus turns out here to be the best peptide-inhibitor of the novel coronavirus. The binding of the spike protein and the best peptide-inhibitor with hACE-2 is explored further by molecular dynamics, free energy, and principal component analysis to demonstrate its efficacy. Further, the inhibition assay study with the best peptide inhibitor is in progress.




Email Address of Submitting Author


Indian Institute of Science Education and Research (IISER) Berhampur



ORCID For Submitting Author


Declaration of Conflict of Interest

The authors report no conflicts of interest.