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10.1021/acsnano.0c02857

http://scihub22266oqcxt.onion/10.1021/acsnano.0c02857
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32286790!7163933!32286790
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suck abstract from ncbi


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pmid32286790      ACS+Nano 2020 ; 14 (4): 5143-5147
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  • Computational Design of ACE2-Based Peptide Inhibitors of SARS-CoV-2 #MMPMID32286790
  • Han Y; Kral P
  • ACS Nano 2020[Apr]; 14 (4): 5143-5147 PMID32286790show ga
  • 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 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.
  • |*Computational Chemistry[MESH]
  • |*Drug Design[MESH]
  • |*Molecular Dynamics Simulation[MESH]
  • |*Peptides/chemistry/therapeutic use[MESH]
  • |Angiotensin-Converting Enzyme 2[MESH]
  • |Betacoronavirus/*drug effects[MESH]
  • |COVID-19[MESH]
  • |COVID-19 Drug Treatment[MESH]
  • |Coronavirus Infections/*drug therapy[MESH]
  • |Humans[MESH]
  • |Pandemics[MESH]
  • |Peptidyl-Dipeptidase A/*chemistry/drug effects[MESH]
  • |Pneumonia, Viral/*drug therapy[MESH]
  • |Protein Conformation[MESH]
  • |Protein Conformation, alpha-Helical[MESH]


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