About: Rapid assessment of ligand binding to the SARS-CoV-2 main protease by saturation transfer difference NMR spectroscopy

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About: Rapid assessment of ligand binding to the SARS-CoV-2 main protease by saturation transfer difference NMR spectroscopy Goto Sponge NotDistinct Permalink

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
has title	Rapid assessment of ligand binding to the SARS-CoV-2 main protease by saturation transfer difference NMR spectroscopy
Creator	Kantsadi, Anastassia Vakonakis, Ioannis
Source	BioRxiv
abstract	Severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) is the etiological cause of the coronavirus disease 2019, for which no effective therapeutics are available. The SARS-CoV-2 main protease (Mpro) is essential for viral replication and constitutes a promising therapeutic target. Recently, crystallographic fragment screening uncovered a large number of molecules binding at the Mpro active site as well as at sites of potential allostery. However, no information on fragment affinity is available. Here, we describe an efficient protocol for screening chemical compounds for binding to Mpro using saturation transfer difference nuclear magnetic resonance (STD-NMR) spectroscopy. We characterised the relative affinity of Mpro-binding fragments using STD-NMR, revealing a ~200-fold difference in binding potential. Combined with crystallographic structures of these fragments bound to Mpro, this information can assist ongoing drug design efforts.
has issue date	2020-06-17(xsd:dateTime)
bibo:doi	10.1101/2020.06.17.156679
has license	biorxiv
sha1sum (hex)	98565e19b24749a82faa8de1812fc4866e807bde
schema:url	https://doi.org/10.1101/2020.06.17.156679
resource representing a document's title	Rapid assessment of ligand binding to the SARS-CoV-2 main protease by saturation transfer difference NMR spectroscopy
schema:publication	bioRxiv
resource representing a document's body	covid:98565e19b24749a82faa8de1812fc4866e807bde#body_text
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