Puja Adhikari (Author), Neng Li (Author), Matthew Shin (Author), Nicole F. Steinmetz (Author), Reidun Twarock (Author), Rudolf Podgornik (Author), Wai-Yim Ching (Author)

Abstract

The COVID-19 pandemic poses a severe threat to human health with unprecedented social and economic disruption. Spike (S) glycoprotein in the SARS-CoV-2 virus is pivotal in understanding the virus anatomy, since it initiates the early contact with the ACE2 receptor in the human cell. The subunit S1 in chain A of S-protein has four structural domains: the receptor binding domain (RBD), the n-terminal domain (NTD) and two subdomains (SD1, SD2). We report details of the intra- and inter-molecular binding mechanism of RBD using density functional theory, including electronic structure, interatomic bonding and partial charge distribution. We identify five strong hydrogen bonds and analyze their roles in binding. This provides a pathway to a quantum-chemical understanding of the interaction between the S-protein and the ACE2 receptor with insights into the function of conserved features in the ACE2 receptor binding domain that could inform vaccine and drug development.

Keywords

COVID-19;SARS-CoV-2;ACE2 receptor;S-protein;

Data

Language: English
Year of publishing:
Typology: 1.01 - Original Scientific Article
Organization: UL FMF - Faculty of Mathematics and Physics
UDC: 544
COBISS: 43706115 Link will open in a new window
ISSN: 1463-9076
Views: 450
Downloads: 204
Average score: 0 (0 votes)
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Other data

Secondary language: English
Pages: str. 18272-18283
Volume: ǂVol. ǂ22
Issue: ǂno. ǂ33
Chronology: 2020
DOI: 10.1039/D0CP03145C
ID: 12345749
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