About: An integrated drug repurposing strategy for the rapid identification of potential SARS-CoV-2 viral inhibitors

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About: An integrated drug repurposing strategy for the rapid identification of potential SARS-CoV-2 viral inhibitors Goto Sponge NotDistinct Permalink

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

Attributes	Values
type	Academic Article research paper schema:ScholarlyArticle
isDefinedBy	Covid-on-the-Web dataset
has title	An integrated drug repurposing strategy for the rapid identification of potential SARS-CoV-2 viral inhibitors
Creator	Spiga, Ottavia Prischi, Filippo Iovinelli, Daniele Santucci, Annalisa Trezza, Alfonso
Source	Medline; PMC
abstract	The Coronavirus disease 2019 (COVID-19) is an infectious disease caused by the severe acute respiratory syndrome-coronavirus 2 (SARS-CoV-2). The virus has rapidly spread in humans, causing the ongoing Coronavirus pandemic. Recent studies have shown that, similarly to SARS-CoV, SARS-CoV-2 utilises the Spike glycoprotein on the envelope to recognise and bind the human receptor ACE2. This event initiates the fusion of viral and host cell membranes and then the viral entry into the host cell. Despite several ongoing clinical studies, there are currently no approved vaccines or drugs that specifically target SARS-CoV-2. Until an effective vaccine is available, repurposing FDA approved drugs could significantly shorten the time and reduce the cost compared to de novo drug discovery. In this study we attempted to overcome the limitation of in silico virtual screening by applying a robust in silico drug repurposing strategy. We combined and integrated docking simulations, with molecular dynamics (MD), Supervised MD (SuMD) and Steered MD (SMD) simulations to identify a Spike protein – ACE2 interaction inhibitor. Our data showed that Simeprevir and Lumacaftor bind the receptor-binding domain of the Spike protein with high affinity and prevent ACE2 interaction.
has issue date	2020-08-17(xsd:dateTime)
bibo:doi	10.1038/s41598-020-70863-9
bibo:pmid	32807895
has license	cc-by
sha1sum (hex)	bbcea2b8daad44bcd6227ea030e58c5d64e661f5
schema:url	https://doi.org/10.1038/s41598-020-70863-9
resource representing a document's title	An integrated drug repurposing strategy for the rapid identification of potential SARS-CoV-2 viral inhibitors
has PubMed Central identifier	PMC7431416
has PubMed identifier	32807895
schema:publication	Sci Rep
resource representing a document's body	covid:bbcea2b8daad44bcd6227ea030e58c5d64e661f5#body_text
is schema:about of	named entity 'COVID-19' named entity 'prevent' named entity 'Coronavirus disease 2019' named entity 'event' named entity 'compared' named entity 'DE NOVO' named entity 'envelope' named entity 'shorten' named entity 'affinity' named entity 'high' named entity 'protein' named entity 'interaction' named entity 'ACE2' named entity 'molecular dynamics' named entity 'glycoprotein' named entity 'rapidly' named entity 'integrated' named entity 'Simeprevir' named entity 'virtual screening' named entity 'ongoing Coronavirus pandemic' named entity 'SARS-CoV-2' named entity 'vaccine' named entity 'drug repurposing' named entity 'glycoprotein' named entity 'viral entry' named entity 'ACE2' named entity 'SARS-CoV-2' named entity 'molecular dynamics' named entity 'viral' named entity 'interaction' named entity 'inhibitor' named entity 'ACE2' named entity 'Simeprevir' named entity 'HIV' named entity 'SARS-associated coronavirus' named entity 'SARS-CoV-2' named entity 'transmembrane protein' named entity 'Lumacaftor' named entity 'Lumacaftor' named entity 'Lumacaftor' named entity 'Simeprevir' named entity 'RBD' named entity 'ACE2' named entity 'viral RNA' named entity 'respiratory failure' named entity 'protein' named entity 'CFTR' named entity 'ACE2' named entity 'supervised machine learning' named entity 'homology modelling' named entity 'linear function' named entity 'Lumacaftor' named entity 'PPI' named entity 'Lumacaftor' named entity 'binding energy' named entity 'protein' named entity 'Lumacaftor' named entity 'alveolar cells' named entity 'clinical studies' named entity 'transmembrane domain' named entity '8.5' named entity 'protein' named entity 'protein' named entity 'SARS-CoV-2' named entity 'Lumacaftor' named entity 'Simeprevir' named entity 'binding pocket' named entity 'SARS-CoV' named entity 'receptor' named entity 'virus' named entity 'binding site' named entity 'ligand' named entity 'polar bonds' named entity 'barostat' named entity 'conformational flexibility' named entity 'RBD' named entity 'Protein'

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