PropertyValue
?:abstract
  • Severe Acute Respiratory Syndrome Coronavirus 2 (SARS-CoV-2) is a coronavirus that causes the pandemic Coronavirus Disease 2019 (COVID-19) There is no current specific treatment for this new coronavirus In this study, we employed a virtual screening repurposing strategy to search for potential SARS-CoV-2 Mpro inhibitors The databases PDB, ChEMBL, BindingDB and DrugBank were queried with several filtering steps based on ligand-based and structure-based approaches As a result, we obtained 58 molecules (37 from ChEMBL and 21 from DrugBank) that potentially inhibit SARS-CoV-2 Mpro These molecules have on their chemical structure functional groups that favor stronger docking scores than the inhibitor N3 Several of these molecules are reported experimentally as SARS-CoV Mpro inhibitors Hence, a combined virtual screening strategy allowed finding chemical compounds with a high potential for the inhibition of SARS-CoV-2 Mpro
is ?:annotates of
?:creator
?:journal
  • Scientia_Pharmaceutica
?:license
  • unk
?:publication_isRelatedTo_Disease
is ?:relation_isRelatedTo_publication of
?:source
  • WHO
?:title
  • Ligand-Based and Structured-Based In Silico Repurposing Approaches to Predict Inhibitors of SARS-CoV-2 Mpro Protein
?:type
?:who_covidence_id
  • #934514
?:year
  • 2020

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