About: Does SARS-CoV-2 Bind to Human ACE2 More Strongly Than Does SARS-CoV?

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An Entity of Type : schema:ScholarlyArticle, within Data Space : covidontheweb.inria.fr associated with source document(s)

Attributes	Values
type	Academic Article research paper schema:ScholarlyArticle
isDefinedBy	Covid-on-the-Web dataset
title	Does SARS-CoV-2 Bind to Human ACE2 More Strongly Than Does SARS-CoV?
Creator	Li, Mai Nguyen, Quoc O'brien, Edward Hoang, Linh Lan, + Nguyen, + Nissley, Daniel Pham, Dang Thai,
source	Medline; PMC
abstract	[Image: see text] The 2019 novel coronavirus (SARS-CoV-2) epidemic, which was first reported in December 2019 in Wuhan, China, was declared a pandemic by the World Health Organization in March 2020. Genetically, SARS-CoV-2 is closely related to SARS-CoV, which caused a global epidemic with 8096 confirmed cases in more than 25 countries from 2002 to 2003. Given the significant morbidity and mortality rate, the current pandemic poses a danger to all of humanity, prompting us to understand the activity of SARS-CoV-2 at the atomic level. Experimental studies have revealed that spike proteins of both SARS-CoV-2 and SARS-CoV bind to angiotensin-converting enzyme 2 (ACE2) before entering the cell for replication. However, the binding affinities reported by different groups seem to contradict each other. Wrapp et al. (Science2020, 367, 1260–1263) showed that the spike protein of SARS-CoV-2 binds to the ACE2 peptidase domain (ACE2-PD) more strongly than does SARS-CoV, and this fact may be associated with a greater severity of the new virus. However, Walls et al. (Cell2020, 181, 281–292) reported that SARS-CoV-2 exhibits a higher binding affinity, but the difference between the two variants is relatively small. To understand the binding mechnism and experimental results, we investigated how the receptor binding domain (RBD) of SARS-CoV (SARS-CoV-RBD) and SARS-CoV-2 (SARS-CoV-2-RBD) interacts with a human ACE2-PD using molecular modeling. We applied a coarse-grained model to calculate the dissociation constant and found that SARS-CoV-2 displays a 2-fold higher binding affinity. Using steered all-atom molecular dynamics simulations, we demonstrate that, like a coarse-grained simulation, SARS-CoV-2-RBD was associated with ACE2-PD more strongly than was SARS-CoV-RBD, as evidenced by a higher rupture force and larger pulling work. We show that the binding affinity of both viruses to ACE2 is driven by electrostatic interactions.
has issue date	2020-07-29(xsd:dateTime)
bibo:doi	10.1021/acs.jpcb.0c04511
bibo:pmid	32790406
has license	no-cc
sha1sum (hex)	75d21bc3421b112b4939f801fc33b31f5ecf3acf
schema:url	https://doi.org/10.1021/acs.jpcb.0c04511
resource representing a document's title	Does SARS-CoV-2 Bind to Human ACE2 More Strongly Than Does SARS-CoV?
has PubMed Central identifier	PMC7433338
has PubMed identifier	32790406
schema:publication	J Phys Chem B
resource representing a document's body	covid:75d21bc3421b112b4939f801fc33b31f5ecf3acf#body_text
is schema:about of	named entity 'SARS-CoV' named entity 'cell' named entity 'rupture' named entity 'molecular dynamics' named entity 'SARS-CoV-2' named entity 'pandemic' named entity 'Genetically' named entity 'binding affinity' named entity 'SARS-CoV' named entity 'LEVEL' named entity 'GIVEN' named entity 'EXPERIMENTAL RESULTS' named entity 'BIND' named entity 'BINDING' named entity 'HOW' named entity 'GROUPS' named entity 'VIRUSES' named entity 'CONFIRMED' named entity 'TO CALCULATE' named entity 'RECEPTOR BINDING' named entity 'DOES' named entity 'UNDERSTAND' named entity 'PULLING' named entity 'GREATER' named entity 'STEERED' named entity 'SIMULATION' named entity 'NEW' named entity 'DISPLAYS' named entity 'APPLIED' named entity 'SMALL' named entity 'BUT' named entity 'PROTEINS' named entity 'SARS-COV' named entity 'HUMAN' named entity 'SARS-CoV-2' named entity 'SARS-CoV-2' named entity 'mortality rate' named entity 'World Health Organization' named entity 'investigated' named entity 'morbidity' named entity 'angiotensin-converting enzyme 2' named entity 'Given' named entity 'ACE2' named entity 'binding' named entity 'SARS-CoV-2' named entity 'binding affinity' named entity 'coronavirus' named entity 'coarse-grained' named entity 'ACE2' named entity 'SARS-CoV' named entity 'World Health Organization' named entity 'Wrapp' named entity 'SARS-CoV-2' named entity 'SARS-CoV-2' named entity 'atom' named entity 'SARS-CoV-2' named entity 'spike protein' named entity 'Wuhan' named entity 'electrostatic interactions' named entity 'epidemic' named entity 'mortality rate' named entity 'ACE2' named entity 'ACE2' named entity 'binding affinity' named entity 'SARS-CoV-2' named entity 'binding affinity' named entity 'dissociation constant' named entity 'peptidase' named entity 'SARS-CoV-2' named entity 'binding affinities' named entity 'ACE2' named entity 'coarse-grained modeling' named entity 'dissociation constant'

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