Discovery of alliin as a putative inhibitor of the main protease of SARS-CoV-2 by molecular docking
The outbreak of viral pneumonia caused by the novel coronavirus SARS-CoV-2 that began in December 2019 caused high mortality. It has been suggested that the main protease (Mpro) of SARS-CoV-2 may be an important target to discover pharmaceutical compounds for the therapy of this life-threatening dis...
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| Format: | Article |
| Language: | English |
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Taylor & Francis Group
2020-08-01
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| Series: | BioTechniques |
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| Online Access: | https://www.future-science.com/doi/10.2144/btn-2020-0038 |
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| author | Bijun Cheng Tianjiao Li |
| author_facet | Bijun Cheng Tianjiao Li |
| author_sort | Bijun Cheng |
| collection | DOAJ |
| description | The outbreak of viral pneumonia caused by the novel coronavirus SARS-CoV-2 that began in December 2019 caused high mortality. It has been suggested that the main protease (Mpro) of SARS-CoV-2 may be an important target to discover pharmaceutical compounds for the therapy of this life-threatening disease. Remdesivir, ritonavir and chloroquine have all been reported to play a role in suppressing SARS-CoV-2. Here, we applied a molecular docking method to study the binding stability of these drugs with SARS-CoV-2 Mpro. It appeared that the ligand–protein binding stability of the alliin and SARS-CoV-2 Mpro complex was better than others. The results suggested that alliin may serve as a good candidate as an inhibitor of SARS-CoV-2 Mpro. Therefore, the present research may provide some meaningful guidance for the prevention and treatment of SARS-CoV-2. |
| format | Article |
| id | doaj-art-544f44528d4846cb8e9ca6b0cc56d86c |
| institution | OA Journals |
| issn | 0736-6205 1940-9818 |
| language | English |
| publishDate | 2020-08-01 |
| publisher | Taylor & Francis Group |
| record_format | Article |
| series | BioTechniques |
| spelling | doaj-art-544f44528d4846cb8e9ca6b0cc56d86c2025-08-20T02:25:50ZengTaylor & Francis GroupBioTechniques0736-62051940-98182020-08-0169210811210.2144/btn-2020-0038Discovery of alliin as a putative inhibitor of the main protease of SARS-CoV-2 by molecular dockingBijun Cheng0Tianjiao Li11College of Food Engineering, Jilin Agricultural Science and Technology University, Jilin, Jilin Province 132101, People’s Republic of China1College of Food Engineering, Jilin Agricultural Science and Technology University, Jilin, Jilin Province 132101, People’s Republic of ChinaThe outbreak of viral pneumonia caused by the novel coronavirus SARS-CoV-2 that began in December 2019 caused high mortality. It has been suggested that the main protease (Mpro) of SARS-CoV-2 may be an important target to discover pharmaceutical compounds for the therapy of this life-threatening disease. Remdesivir, ritonavir and chloroquine have all been reported to play a role in suppressing SARS-CoV-2. Here, we applied a molecular docking method to study the binding stability of these drugs with SARS-CoV-2 Mpro. It appeared that the ligand–protein binding stability of the alliin and SARS-CoV-2 Mpro complex was better than others. The results suggested that alliin may serve as a good candidate as an inhibitor of SARS-CoV-2 Mpro. Therefore, the present research may provide some meaningful guidance for the prevention and treatment of SARS-CoV-2.https://www.future-science.com/doi/10.2144/btn-2020-0038alliinmolecular dockingremdesivirritonavirSARS-CoV-2 Mpro |
| spellingShingle | Bijun Cheng Tianjiao Li Discovery of alliin as a putative inhibitor of the main protease of SARS-CoV-2 by molecular docking BioTechniques alliin molecular docking remdesivir ritonavir SARS-CoV-2 Mpro |
| title | Discovery of alliin as a putative inhibitor of the main protease of SARS-CoV-2 by molecular docking |
| title_full | Discovery of alliin as a putative inhibitor of the main protease of SARS-CoV-2 by molecular docking |
| title_fullStr | Discovery of alliin as a putative inhibitor of the main protease of SARS-CoV-2 by molecular docking |
| title_full_unstemmed | Discovery of alliin as a putative inhibitor of the main protease of SARS-CoV-2 by molecular docking |
| title_short | Discovery of alliin as a putative inhibitor of the main protease of SARS-CoV-2 by molecular docking |
| title_sort | discovery of alliin as a putative inhibitor of the main protease of sars cov 2 by molecular docking |
| topic | alliin molecular docking remdesivir ritonavir SARS-CoV-2 Mpro |
| url | https://www.future-science.com/doi/10.2144/btn-2020-0038 |
| work_keys_str_mv | AT bijuncheng discoveryofalliinasaputativeinhibitorofthemainproteaseofsarscov2bymoleculardocking AT tianjiaoli discoveryofalliinasaputativeinhibitorofthemainproteaseofsarscov2bymoleculardocking |