Coronavirus

2019-20 coronavirus outbreak

Biology

Peptide

Virology

Receptor

Biochemistry

Severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2)

Plasma protein binding

Outbreak

Coronavirus disease 2019 (COVID-19)

Combinatorial chemistry

Protein secondary structure

Binding site

Protease

Enzyme

Infectious disease (medical specialty)

Medicine

Chemistry

Biophysics

Disease

Pathology

Severe acute respiratory syndrome coronavirus

ACS Nano

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.

Computational Design of ACE2-Based Peptide Inhibitors of SARS-CoV-2