Article ; Online: In Silico Drug Repurposing for SARS-CoV-2 Main Proteinase and Spike Proteins.
2020 Volume 19, Issue 11, Page(s) 4637–4648
Abstract: The pandemic caused by SARS-CoV-2 is currently representing a major health and economic threat to humanity. So far, no specific treatment to this viral infection has been developed and the emergency still requires an efficient intervention. In this work, ...
| Abstract | The pandemic caused by SARS-CoV-2 is currently representing a major health and economic threat to humanity. So far, no specific treatment to this viral infection has been developed and the emergency still requires an efficient intervention. In this work, we used virtual screening to facilitate drug repurposing against SARS-CoV-2, targeting viral main proteinase and spike protein with 3000 existing drugs. We used a protocol based on a docking step followed by a short molecular dynamic simulation and rescoring by the Nwat-MMGBSA approach. Our results provide suggestions for prioritizing |
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| MeSH term(s) | Antiviral Agents/chemistry ; Antiviral Agents/metabolism ; Betacoronavirus/chemistry ; Betacoronavirus/enzymology ; Betacoronavirus/metabolism ; COVID-19 ; Coronavirus Infections/virology ; Drug Repositioning/methods ; Humans ; Molecular Dynamics Simulation ; Pandemics ; Peptide Hydrolases/chemistry ; Peptide Hydrolases/metabolism ; Pneumonia, Viral/virology ; SARS-CoV-2 ; Spike Glycoprotein, Coronavirus/chemistry ; Spike Glycoprotein, Coronavirus/metabolism ; Viral Proteins/chemistry ; Viral Proteins/metabolism |
| Chemical Substances | Antiviral Agents ; Spike Glycoprotein, Coronavirus ; Viral Proteins ; spike protein, SARS-CoV-2 ; Peptide Hydrolases (EC 3.4.-) |
| Keywords | covid19 |
| Language | English |
| Publishing date | 2020-09-21 |
| Publishing country | United States |
| Document type | Journal Article |
| ZDB-ID | 2078618-9 |
| ISSN | 1535-3907 ; 1535-3893 |
| ISSN (online) | 1535-3907 |
| ISSN | 1535-3893 |
| DOI | 10.1021/acs.jproteome.0c00383 |
| Database | MEDical Literature Analysis and Retrieval System OnLINE |
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