About: Crystallographic and electrophilic fragment screening of the SARS-CoV-2 main protease

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About: Crystallographic and electrophilic fragment screening of the SARS-CoV-2 main protease Goto Sponge NotDistinct Permalink

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

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type	Academic Article research paper schema:ScholarlyArticle
isDefinedBy	Covid-on-the-Web dataset
title	Crystallographic and electrophilic fragment screening of the SARS-CoV-2 main protease
Creator	Walsh, Martin Jones, S Waring, Michael Wild, Aimon, Anthony »more»
source	BioRxiv
abstract	COVID-19, caused by SARS-CoV-2, lacks effective therapeutics. Additionally, no antiviral drugs or vaccines were developed against the closely related coronavirus, SARS-CoV-1 or MERS-CoV, despite previous zoonotic outbreaks. To identify starting points for such therapeutics, we performed a large-scale screen of electrophile and non-covalent fragments through a combined mass spectrometry and X-ray approach against the SARS-CoV-2 main protease, one of two cysteine viral proteases essential for viral replication. Our crystallographic screen identified 71 hits that span the entire active site, as well as 3 hits at the dimer interface. These structures reveal routes to rapidly develop more potent inhibitors through merging of covalent and non-covalent fragment hits; one series of low-reactivity, tractable covalent fragments was progressed to discover improved binders. These combined hits offer unprecedented structural and reactivity information for on-going structure-based drug design against SARS-CoV-2 main protease.
has issue date	2020-05-27(xsd:dateTime)
bibo:doi	10.1101/2020.05.27.118117
has license	biorxiv
sha1sum (hex)	36b0dbb77b20cf42bf809a0638f0e07a6a54bd0b
schema:url	https://doi.org/10.1101/2020.05.27.118117
resource representing a document's title	Crystallographic and electrophilic fragment screening of the SARS-CoV-2 main protease
schema:publication	bioRxiv
resource representing a document's body	covid:36b0dbb77b20cf42bf809a0638f0e07a6a54bd0b#body_text
is schema:about of	named entity 'COMBINED' named entity 'ANTIVIRAL' named entity 'BASED' named entity 'CORONAVIRUS' named entity 'SERIES' »more»

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