PropertyValue
?:abstract
  • A virtual screening approach using docking and free energy pertubation was successfully validated with previously characterized inhibitors of SARS-CoV-2 main protease (Mpro) This approach and then used to estimate the binding affinity to Mpro of more than 6300 compounds in the ZINC15 database Delamanid, an anti-tuberculosis agent, has a predicted nanomolar binding affinity for SARS-CoV-2 Mpro and is thus a promissing drug candiate for COVID-19 In addition, several compounds including three antibiotics exhibits femtomolar affinity for SARS-CoV-2 Mpro The residues around positions 24, 45, 143, 165, and 190 were found to be involved in the binding of the strongest inhibitors
is ?:annotates of
?:creator
?:license
  • unk
?:publication_isRelatedTo_Disease
is ?:relation_isRelatedTo_publication of
?:source
  • WHO
?:title
  • Assessing Potential Inhibitors for SARS-CoV-2 Main Protease from Available Drugs using Free Energy Perturbation Simulations
?:type
?:who_covidence_id
  • #399
?: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/10wlbilp>
<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/10wlbilp>
<http://purl.org/net/provenance/ns#createdBy>
Anon_1   (more)
expand all