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10.1021/acsnano.0c04674

http://scihub22266oqcxt.onion/10.1021/acsnano.0c04674
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32833435!7448377!32833435
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suck abstract from ncbi


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pmid32833435      ACS+Nano 2020 ; 14 (9): 11821-11830
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  • Computational Alanine Scanning and Structural Analysis of the SARS-CoV-2 Spike Protein/Angiotensin-Converting Enzyme 2 Complex #MMPMID32833435
  • Laurini E; Marson D; Aulic S; Fermeglia M; Pricl S
  • ACS Nano 2020[Sep]; 14 (9): 11821-11830 PMID32833435show ga
  • The recent emergence of the pathogen severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2), the etiological agent for the coronavirus disease 2019 (COVID-19), is causing a global pandemic that poses enormous challenges to global public health and economies. SARS-CoV-2 host cell entry is mediated by the interaction of the viral transmembrane spike glycoprotein (S-protein) with the angiotensin-converting enzyme 2 gene (ACE2), an essential counter-regulatory carboxypeptidase of the renin-angiotensin hormone system that is a critical regulator of blood volume, systemic vascular resistance, and thus cardiovascular homeostasis. Accordingly, this work reports an atomistic-based, reliable in silico structural and energetic framework of the interactions between the receptor-binding domain of the SARS-CoV-2 S-protein and its host cellular receptor ACE2 that provides qualitative and quantitative insights into the main molecular determinants in virus/receptor recognition. In particular, residues D38, K31, E37, K353, and Y41 on ACE2 and Q498, T500, and R403 on the SARS-CoV-2 S-protein receptor-binding domain are determined as true hot spots, contributing to shaping and determining the stability of the relevant protein-protein interface. Overall, these results could be used to estimate the binding affinity of the viral protein to different allelic variants of ACE2 receptors discovered in COVID-19 patients and for the effective structure-based design and development of neutralizing antibodies, vaccines, and protein/protein inhibitors against this terrible new coronavirus.
  • |*Protein Domains[MESH]
  • |Angiotensin-Converting Enzyme 2[MESH]
  • |Betacoronavirus/*metabolism[MESH]
  • |COVID-19[MESH]
  • |Computational Biology[MESH]
  • |Coronavirus Infections/metabolism[MESH]
  • |Humans[MESH]
  • |Pandemics[MESH]
  • |Peptidyl-Dipeptidase A/*metabolism[MESH]
  • |Pneumonia, Viral/metabolism[MESH]
  • |Protein Binding[MESH]
  • |Protein Conformation[MESH]
  • |SARS-CoV-2[MESH]


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