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Computational design of ACE2-based short peptide inhibitors of SARS-CoV-2

preprint
submitted on 02.04.2020 and posted on 04.04.2020 by Yanxiao Han, Petr Kral
Peptide inhibitors against the SARS-CoV-2 coronavirus, currently causing a worldwide pandemic, are designed and simulated. The inhibitors are formed by two sequential self-supporting alpha-helices (bundle) extracted from the protease domain (PD) of angiotensin-converting enzyme 2 (ACE2), which binds to the SARS-CoV-2 receptor binding domains. Molecular dynamics simulations revealed that the peptides maintain their secondary structure and provide a highly specific and stable binding (blocking) to SARS-CoV-2, determined by their sequences and conformations. The proposed peptide inhibitors could provide simple therapeutics against the COVID-19 disease.

History

Email Address of Submitting Author

pkral@uic.edu

Institution

University of Illinois at Chicago

Country

United States

ORCID For Submitting Author

0000-0003-2992-9027

Declaration of Conflict of Interest

no conflict of interest

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