PropertyValue
?:abstract
  • An in-silico drug repurposing study was carried out to search for potential COVID-19 antiviral agents A dataset of 1615 FDA-approved drugs was docked in the active site of SARS CoV-2 Main protease A subset of the toscoring hit compounds was subjected to follow-umolecular dynamics simulations to further characterise the predicted binding modes The main findings are that the drugs Aliskiren, Capreomycin, Isovuconazonium, emerge as novel potential inhibitors We also observed that Ceftolozane, Cobicistat, Carfilzomiand Saquinavir are well-ranked by our protocol, in agreement with other recent in silico drug repurposing studies, however MD simulations shows only potential for the three first, as Saquinavir exhibited an unstable binding mode As many HIV-protease inhibitors has been reported as active and not active, Atazanavir and Lopinavir were included in the data set in order to rationalize the findings In addition, our protocol ranked favourably Dronedarone suggesting that this recently reported SARS-CoV-2 inhibitor targets SARS-CoV-2 Main protease
is ?:annotates of
?:creator
?:license
  • unk
?:publication_isRelatedTo_Disease
is ?:relation_isRelatedTo_publication of
?:source
  • WHO
?:title
  • Identification of Potential Inhibitors of SARS-CoV-2 Main Protease via a Rapid In-Silico Drug Repurposing Approach
?:type
?:who_covidence_id
  • #72
?:year
  • 2020

Metadata

Anon_0  
<http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://purl.org/net/provenance/ns#DataItem>
<http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.w3.org/2004/03/trix/rdfg-1/Graph>
<http://xmlns.com/foaf/0.1/primaryTopic> <https://research.tib.eu/covid-19/entity/r2qpv7wg>
<http://xmlns.com/foaf/0.1/topic> Anon_0
<http://www.ontologydesignpatterns.org/cp/owl/informationrealization.owl#realizes> <https://research.tib.eu/covid-19/data/entity/r2qpv7wg>
<http://purl.org/net/provenance/ns#createdBy>
Anon_1   (more)
expand all