Determination the binding ability of N-acetyl cysteine and its derivatives with SARS-COV-2 main protease using molecular docking and molecular dynamics studies
N-acetyl cysteine (NAC) drug has been used as an antioxidant and anti-inflammatory agent in clinical practice and more recently in the treatment of COVID-19 patients. Using docking analysis and molecular dynamics studies we compare the interaction between of N-acetyl cysteine and its derivatives wi...
| Main Authors: | , , , |
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| Format: | Article |
| Language: | English |
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National Academy of Sciences of Ukraine, Palladin Institute of Biochemistry
2021-10-01
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| Series: | The Ukrainian Biochemical Journal |
| Subjects: | |
| Online Access: | http://ukrbiochemjournal.org/wp-content/uploads/2021/10/Shntaif_5_21.pdf |
| _version_ | 1797668815545303040 |
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| author | A. H. Shntaif N. A. Alrazzak A. Bader A. M. Almarzoqi |
| author_facet | A. H. Shntaif N. A. Alrazzak A. Bader A. M. Almarzoqi |
| author_sort | A. H. Shntaif |
| collection | DOAJ |
| description | N-acetyl cysteine (NAC) drug has been used as an antioxidant and anti-inflammatory agent in clinical practice and more recently in the treatment of COVID-19 patients. Using docking analysis and molecular dynamics studies we compare the interaction between of N-acetyl cysteine and its derivatives with SARS-COV-2 main protease (Mpro) which is essential for processing the proteins translated from the viral RNA. The results obtained from this study showed that NAC benzyl ester (NACBn), NAC ethyl ester (NACEt) and NAC amide (NACA) could bind with SARS-COV-2 protease better than NAC drug. |
| first_indexed | 2024-03-11T20:34:01Z |
| format | Article |
| id | doaj.art-14cc9e77baa7441c8f52e614a9b0a144 |
| institution | Directory Open Access Journal |
| issn | 2409-4943 2413-5003 |
| language | English |
| last_indexed | 2024-03-11T20:34:01Z |
| publishDate | 2021-10-01 |
| publisher | National Academy of Sciences of Ukraine, Palladin Institute of Biochemistry |
| record_format | Article |
| series | The Ukrainian Biochemical Journal |
| spelling | doaj.art-14cc9e77baa7441c8f52e614a9b0a1442023-10-02T07:19:17ZengNational Academy of Sciences of Ukraine, Palladin Institute of BiochemistryThe Ukrainian Biochemical Journal2409-49432413-50032021-10-01935435110.15407/ubj93.05.043Determination the binding ability of N-acetyl cysteine and its derivatives with SARS-COV-2 main protease using molecular docking and molecular dynamics studiesA. H. Shntaif0https://orcid.org/0000-0003-0723-5622N. A. Alrazzak1https://orcid.org/0000-0003-0711-3211A. Bader2A. M. Almarzoqi3University of Babylon, College of Science for Women, IraqUniversity of Babylon, College of Science for Women, IraqUniversity of Babylon, College of Science for Women, IraqUniversity of Babylon, College of Science for Women, IraqN-acetyl cysteine (NAC) drug has been used as an antioxidant and anti-inflammatory agent in clinical practice and more recently in the treatment of COVID-19 patients. Using docking analysis and molecular dynamics studies we compare the interaction between of N-acetyl cysteine and its derivatives with SARS-COV-2 main protease (Mpro) which is essential for processing the proteins translated from the viral RNA. The results obtained from this study showed that NAC benzyl ester (NACBn), NAC ethyl ester (NACEt) and NAC amide (NACA) could bind with SARS-COV-2 protease better than NAC drug.http://ukrbiochemjournal.org/wp-content/uploads/2021/10/Shntaif_5_21.pdfcovid-19main proteasemolecular dockingn-acetyl cysteinen-acetyl cysteine derivativessars-cov-2 |
| spellingShingle | A. H. Shntaif N. A. Alrazzak A. Bader A. M. Almarzoqi Determination the binding ability of N-acetyl cysteine and its derivatives with SARS-COV-2 main protease using molecular docking and molecular dynamics studies The Ukrainian Biochemical Journal covid-19 main protease molecular docking n-acetyl cysteine n-acetyl cysteine derivatives sars-cov-2 |
| title | Determination the binding ability of N-acetyl cysteine and its derivatives with SARS-COV-2 main protease using molecular docking and molecular dynamics studies |
| title_full | Determination the binding ability of N-acetyl cysteine and its derivatives with SARS-COV-2 main protease using molecular docking and molecular dynamics studies |
| title_fullStr | Determination the binding ability of N-acetyl cysteine and its derivatives with SARS-COV-2 main protease using molecular docking and molecular dynamics studies |
| title_full_unstemmed | Determination the binding ability of N-acetyl cysteine and its derivatives with SARS-COV-2 main protease using molecular docking and molecular dynamics studies |
| title_short | Determination the binding ability of N-acetyl cysteine and its derivatives with SARS-COV-2 main protease using molecular docking and molecular dynamics studies |
| title_sort | determination the binding ability of n acetyl cysteine and its derivatives with sars cov 2 main protease using molecular docking and molecular dynamics studies |
| topic | covid-19 main protease molecular docking n-acetyl cysteine n-acetyl cysteine derivatives sars-cov-2 |
| url | http://ukrbiochemjournal.org/wp-content/uploads/2021/10/Shntaif_5_21.pdf |
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