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ACE-2-Derived Biomimetic Peptides for the Inhibition of Spike Protein of SARS-CoV-2.
Panda, Saroj Kumar; Sen Gupta, Parth Sarthi; Biswal, Satyaranjan; Ray, Abhik Kumar; Rana, Malay Kumar.
  • Panda SK; Department of Chemical Sciences, Indian Institute of Science Education and Research (IISER) Berhampur, Berhampur 760010 Odisha, India.
  • Sen Gupta PS; Department of Chemical Sciences, Indian Institute of Science Education and Research (IISER) Berhampur, Berhampur 760010 Odisha, India.
  • Biswal S; Department of Chemical Sciences, Indian Institute of Science Education and Research (IISER) Berhampur, Berhampur 760010 Odisha, India.
  • Ray AK; Department of Chemical Sciences, Indian Institute of Science Education and Research (IISER) Berhampur, Berhampur 760010 Odisha, India.
  • Rana MK; Department of Chemical Sciences, Indian Institute of Science Education and Research (IISER) Berhampur, Berhampur 760010 Odisha, India.
J Proteome Res ; 20(2): 1296-1303, 2021 02 05.
Article in English | MEDLINE | ID: covidwho-1065787
ABSTRACT
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 almost three-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 best peptide inhibitor with the spike protein is explored further by molecular dynamics, free energy, and principal component analysis, which demonstrate its efficacy compared to hACE-2. The delivery of the screened inhibitors with nanocarriers like metal-organic frameworks will be worthy of further consideration to boost their efficacy.
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Full text: Available Collection: International databases Database: MEDLINE Main subject: Antiviral Agents / Peptides / Biomimetic Materials / Spike Glycoprotein, Coronavirus / Angiotensin-Converting Enzyme 2 Type of study: Observational study Limits: Humans Language: English Journal: J Proteome Res Journal subject: Biochemistry Year: 2021 Document Type: Article Affiliation country: Acs.jproteome.0c00686

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Full text: Available Collection: International databases Database: MEDLINE Main subject: Antiviral Agents / Peptides / Biomimetic Materials / Spike Glycoprotein, Coronavirus / Angiotensin-Converting Enzyme 2 Type of study: Observational study Limits: Humans Language: English Journal: J Proteome Res Journal subject: Biochemistry Year: 2021 Document Type: Article Affiliation country: Acs.jproteome.0c00686