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Ligand-Based and Structured-Based In Silico Repurposing Approaches to Predict Inhibitors of SARS-CoV-2 Mpro Protein
| Content Provider | MDPI |
|---|---|
| Author | Alfredo, Juárez-Saldívar Edgar, Lara-Ramírez Alma, Paz-González Reyes-Espinosa, Francisco Villalobos-Rocha, Juan Rivera, Gildardo |
| Copyright Year | 2020 |
| Description | 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. |
| Starting Page | 54 |
| e-ISSN | 22180532 |
| DOI | 10.3390/scipharm88040054 |
| Journal | Scientia Pharmaceutica |
| Issue Number | 4 |
| Volume Number | 88 |
| Language | English |
| Publisher | MDPI |
| Publisher Date | 2020-11-19 |
| Access Restriction | Open |
| Subject Keyword | Scientia Pharmaceutica Medicinal Chemistry Sars-cov-2 Docking Virtual Screening Repurposing |
| Content Type | Text |
| Resource Type | Article |
