Computational Design of ACE2-Based Peptide Inhibitors of SARS-CoV-2.
ACS Nano
; 14(4): 5143-5147, 2020 04 28.
Article
in English
| MEDLINE | ID: covidwho-52399
ABSTRACT
Peptide inhibitors against the SARS-CoV-2 coronavirus, currently causing a worldwide pandemic, are designed and simulated. The inhibitors are mostly formed by two sequential self-supporting α-helices (bundle) extracted from the protease domain (PD) of angiotensin-converting enzyme 2 (ACE2), which bind to the SARS-CoV-2 receptor binding domains. Molecular dynamics simulations revealed that the α-helical peptides maintain their secondary structure and provide a highly specific and stable binding (blocking) to SARS-CoV-2. To provide a multivalent binding to the SARS-CoV-2 receptors, many such peptides could be attached to the surfaces of nanoparticle carriers. The proposed peptide inhibitors could provide simple and efficient therapeutics against the COVID-19 disease.
Keywords
Full text:
Available
Collection:
International databases
Database:
MEDLINE
Main subject:
Peptides
/
Pneumonia, Viral
/
Drug Design
/
Coronavirus Infections
/
Peptidyl-Dipeptidase A
/
Molecular Dynamics Simulation
/
Betacoronavirus
/
Computational Chemistry
Limits:
Humans
Language:
English
Journal:
ACS Nano
Year:
2020
Document Type:
Article
Affiliation country:
Acsnano.0c02857
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