In silico molecular docking analysis for repurposing approved antiviral drugs against SARS-CoV-2 main protease
Developing a safe and effective antiviral treatment takes a decade, however, when it comes to the coronavirus disease (COVID-19), time is a sensitive matter to slow the spread of the pandemic. Screening approved antiviral drugs against COVID-19 would speed the process of finding therapeutic treatmen...
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| Format: | Article |
| Language: | English |
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Elsevier
2021-09-01
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| Series: | Biochemistry and Biophysics Reports |
| Subjects: | |
| Online Access: | http://www.sciencedirect.com/science/article/pii/S2405580821001266 |
| _version_ | 1818721499043856384 |
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| author | Ibrahim Khater Aaya Nassar |
| author_facet | Ibrahim Khater Aaya Nassar |
| author_sort | Ibrahim Khater |
| collection | DOAJ |
| description | Developing a safe and effective antiviral treatment takes a decade, however, when it comes to the coronavirus disease (COVID-19), time is a sensitive matter to slow the spread of the pandemic. Screening approved antiviral drugs against COVID-19 would speed the process of finding therapeutic treatment. The current study examines commercially approved drugs to repurpose them against COVID-19 virus main protease using structure-based in-silico screening. The main protease of the coronavirus is essential in the viral replication and is involved in polyprotein cleavage and immune regulation, making it an effective target when developing the treatment. A Number of approved antiviral drugs were tested against COVID-19 virus using molecular docking analysis by calculating the free natural affinity of the binding ligand to the active site pocket and the catalytic residues without forcing the docking of the ligand to active site. COVID-19 virus protease solved structure (PDB ID: 6LU7) is targeted by repurposed drugs. The molecular docking analysis results have shown that the binding of Remdesivir and Mycophenolic acid acyl glucuronide with the protein drug target has optimal binding features supporting that Remdesivir and Mycophenolic acid acyl glucuronide can be used as potential anti-viral treatment against COVID-19 disease. |
| first_indexed | 2024-12-17T20:39:42Z |
| format | Article |
| id | doaj.art-e54d62ae973340fe80bfabeeea9a5db7 |
| institution | Directory Open Access Journal |
| issn | 2405-5808 |
| language | English |
| last_indexed | 2024-12-17T20:39:42Z |
| publishDate | 2021-09-01 |
| publisher | Elsevier |
| record_format | Article |
| series | Biochemistry and Biophysics Reports |
| spelling | doaj.art-e54d62ae973340fe80bfabeeea9a5db72022-12-21T21:33:22ZengElsevierBiochemistry and Biophysics Reports2405-58082021-09-0127101032In silico molecular docking analysis for repurposing approved antiviral drugs against SARS-CoV-2 main proteaseIbrahim Khater0Aaya Nassar1Biophysics Department, Faculty of Science, Cairo University, Giza, EgyptBiophysics Department, Faculty of Science, Cairo University, Giza, Egypt; Department of Clinical Research and Leadership, School of Medicine and Health Sciences, George Washington University, Washington DC, USA; Corresponding author. Biophysics Department, Faculty of Science, Cairo University, Giza, Egypt.Developing a safe and effective antiviral treatment takes a decade, however, when it comes to the coronavirus disease (COVID-19), time is a sensitive matter to slow the spread of the pandemic. Screening approved antiviral drugs against COVID-19 would speed the process of finding therapeutic treatment. The current study examines commercially approved drugs to repurpose them against COVID-19 virus main protease using structure-based in-silico screening. The main protease of the coronavirus is essential in the viral replication and is involved in polyprotein cleavage and immune regulation, making it an effective target when developing the treatment. A Number of approved antiviral drugs were tested against COVID-19 virus using molecular docking analysis by calculating the free natural affinity of the binding ligand to the active site pocket and the catalytic residues without forcing the docking of the ligand to active site. COVID-19 virus protease solved structure (PDB ID: 6LU7) is targeted by repurposed drugs. The molecular docking analysis results have shown that the binding of Remdesivir and Mycophenolic acid acyl glucuronide with the protein drug target has optimal binding features supporting that Remdesivir and Mycophenolic acid acyl glucuronide can be used as potential anti-viral treatment against COVID-19 disease.http://www.sciencedirect.com/science/article/pii/S2405580821001266Coronavirus treatmentRemdesivirMycophenolic acid acyl glucuronideMolecular dockingAnti-protease drugs |
| spellingShingle | Ibrahim Khater Aaya Nassar In silico molecular docking analysis for repurposing approved antiviral drugs against SARS-CoV-2 main protease Biochemistry and Biophysics Reports Coronavirus treatment Remdesivir Mycophenolic acid acyl glucuronide Molecular docking Anti-protease drugs |
| title | In silico molecular docking analysis for repurposing approved antiviral drugs against SARS-CoV-2 main protease |
| title_full | In silico molecular docking analysis for repurposing approved antiviral drugs against SARS-CoV-2 main protease |
| title_fullStr | In silico molecular docking analysis for repurposing approved antiviral drugs against SARS-CoV-2 main protease |
| title_full_unstemmed | In silico molecular docking analysis for repurposing approved antiviral drugs against SARS-CoV-2 main protease |
| title_short | In silico molecular docking analysis for repurposing approved antiviral drugs against SARS-CoV-2 main protease |
| title_sort | in silico molecular docking analysis for repurposing approved antiviral drugs against sars cov 2 main protease |
| topic | Coronavirus treatment Remdesivir Mycophenolic acid acyl glucuronide Molecular docking Anti-protease drugs |
| url | http://www.sciencedirect.com/science/article/pii/S2405580821001266 |
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