Computational Design of ACE2-Based Peptide Inhibitors of SARS-CoV-2.
basic_science · Level V
Where this comes from
- Record sourced from PubMed, PMID 32286790.
- Also identified by DOI 10.1021/acsnano.0c02857 and PMC identifier 7163933.
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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.
Medical subject headings
- Betacoronavirus
- Computational Chemistry
- Coronavirus Infections
- Drug Design
- Molecular Dynamics Simulation
- Peptides
- Peptidyl-Dipeptidase A
- Pneumonia, Viral