Journal
ACS NANO
Volume 14, Issue 4, Pages 5143-5147Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acsnano.0c02857
Keywords
SARS-CoV-2; COVID-19; peptide inhibitors; molecular dynam cs simulations; therapeutics
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Funding
- Dean's Scholar Fellowship (UIC)
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Peptide inhibitors against the SARS-CoV-2 corona-virus, currently causing a worldwide pandemic, are designed and simulated. The inhibitors are mostly formed by two sequential self-supporting alpha-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 alpha-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.
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