Ligand-Based and Structured-Based In Silico Repurposing Approaches to Predict Inhibitors of SARS-CoV-2 Mpro Protein
| Autor: | Alfredo Juárez-Saldívar, Edgar E. Lara-Ramírez, Francisco Reyes-Espinosa, Alma D. Paz-González, Juan Carlos Villalobos-Rocha, Gildardo Rivera |
|---|---|
| Jazyk: | angličtina |
| Rok vydání: | 2020 |
| Předmět: | |
| Zdroj: | Scientia Pharmaceutica, Vol 88, Iss 4, p 54 (2020) |
| Druh dokumentu: | article |
| ISSN: | 88040054 2218-0532 0036-8709 |
| DOI: | 10.3390/scipharm88040054 |
| Popis: | 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. |
| Databáze: | Directory of Open Access Journals |
| Externí odkaz: |
|