Ligand-based and structured-based in silico repurposing approaches to predict inhibitors of sars-cov-2 mpro protein

Alfredo Juárez-Saldívar, Edgar E. Lara-Ramírez, Francisco Reyes-Espinosa, Alma D. Paz-González, Juan Carlos Villalobos-Rocha, Gildardo Rivera

Research output: Contribution to journalArticlepeer-review

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.

Original languageEnglish
Article number54
Pages (from-to)1-14
Number of pages14
JournalScientia Pharmaceutica
Volume88
Issue number4
DOIs
StatePublished - Dec 2020

Keywords

  • Docking
  • Repurposing
  • SARS-CoV-2
  • Virtual screening

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