About: Virtual screening of approved drugs as potential SARS-CoV-2 main protease inhibitors

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About: Virtual screening of approved drugs as potential SARS-CoV-2 main protease inhibitors 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	Virtual screening of approved drugs as potential SARS-CoV-2 main protease inhibitors
Creator	Alicia, Jiménez-Alberto Gerardo, Aparicio-Ozores Juan, Castelán-Vega Rosa María, Ribas-Aparicio
source	Elsevier; Medline; PMC
abstract	The global emergency caused by COVID-19 makes the discovery of drugs capable of inhibiting SARS-CoV-2 a priority, to reduce the mortality and morbidity of this disease. Repurposing approved drugs can provide therapeutic alternatives that promise rapid and ample coverage because they have a documented safety record, as well as infrastructure for large-scale production. The main protease of SARS-CoV-2 (Mpro) is an excellent therapeutic target because it is critical for viral replication; however, Mpro has a highly flexible active site that must be considered when performing computer-assisted drug discovery. In this work, potential inhibitors of the main protease (Mpro) of SARS-Cov-2 were identified through a docking-assisted virtual screening procedure. A total of 4384 drugs, all approved for human use, were screened against three conformers of Mpro. The ligands were further studied through molecular dynamics simulations and binding free energy analysis. A total of nine currently approved molecules are proposed as potential inhibitors of SARS-CoV-2. These molecules can be further tested to speed the development of therapeutics against COVID-19.
has issue date	2020-06-25(xsd:dateTime)
bibo:doi	10.1016/j.compbiolchem.2020.107325
bibo:pmid	32623357
has license	no-cc
sha1sum (hex)	e1db12b3919465c1c77de6f7863a9e9441e14400
schema:url	https://doi.org/10.1016/j.compbiolchem.2020.107325
resource representing a document's title	Virtual screening of approved drugs as potential SARS-CoV-2 main protease inhibitors
has PubMed Central identifier	PMC7316061
has PubMed identifier	32623357
schema:publication	Comput Biol Chem
resource representing a document's body	covid:e1db12b3919465c1c77de6f7863a9e9441e14400#body_text
is schema:about of	named entity 'active site' named entity 'Tel' named entity 'Supervision' named entity 'AND' named entity 'Gerardo' »more»

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