Multi-Targeted Approaches and Drug Repurposing Reveal Possible SARS-CoV-2 Inhibitors
The COVID-19 pandemic caused by SARS-CoV-2 is unprecedented in recent memory owing to the non-stop escalation in number of infections and deaths in almost every country of the world. The lack of treatment options further worsens the scenario, thereby necessitating the exploration of already existing...
| Main Authors: | , , |
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| Format: | Article |
| Language: | English |
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MDPI AG
2021-12-01
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| Series: | Vaccines |
| Subjects: | |
| Online Access: | https://www.mdpi.com/2076-393X/10/1/24 |
| _version_ | 1797489877798879232 |
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| author | Khalid Mashay Alanazi Mohammad Abul Farah Yan-Yan Hor |
| author_facet | Khalid Mashay Alanazi Mohammad Abul Farah Yan-Yan Hor |
| author_sort | Khalid Mashay Alanazi |
| collection | DOAJ |
| description | The COVID-19 pandemic caused by SARS-CoV-2 is unprecedented in recent memory owing to the non-stop escalation in number of infections and deaths in almost every country of the world. The lack of treatment options further worsens the scenario, thereby necessitating the exploration of already existing US FDA-approved drugs for their effectiveness against COVID-19. In the present study, we have performed virtual screening of nutraceuticals available from DrugBank against 14 SARS-CoV-2 proteins. Molecular docking identified several inhibitors, two of which, rutin and NADH, displayed strong binding affinities and inhibitory potential against SARS-CoV-2 proteins. Further normal model-based simulations were performed to gain insights into the conformational transitions in proteins induced by the drugs. The computational analysis in the present study paves the way for experimental validation and development of multi-target guided inhibitors to fight COVID-19. |
| first_indexed | 2024-03-10T00:23:53Z |
| format | Article |
| id | doaj.art-84a224f0baf643e98cb10c6405931ab8 |
| institution | Directory Open Access Journal |
| issn | 2076-393X |
| language | English |
| last_indexed | 2024-03-10T00:23:53Z |
| publishDate | 2021-12-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Vaccines |
| spelling | doaj.art-84a224f0baf643e98cb10c6405931ab82023-11-23T15:38:06ZengMDPI AGVaccines2076-393X2021-12-011012410.3390/vaccines10010024Multi-Targeted Approaches and Drug Repurposing Reveal Possible SARS-CoV-2 InhibitorsKhalid Mashay Alanazi0Mohammad Abul Farah1Yan-Yan Hor2Department of Zoology, College of Science, King Saud University, Riyadh 11451, Saudi ArabiaDepartment of Zoology, College of Science, King Saud University, Riyadh 11451, Saudi ArabiaDepartment of Biotechnology, Yeungnam University, 280 Daehak-ro, Gyeongsan 38541, Gyeongbuk-do, KoreaThe COVID-19 pandemic caused by SARS-CoV-2 is unprecedented in recent memory owing to the non-stop escalation in number of infections and deaths in almost every country of the world. The lack of treatment options further worsens the scenario, thereby necessitating the exploration of already existing US FDA-approved drugs for their effectiveness against COVID-19. In the present study, we have performed virtual screening of nutraceuticals available from DrugBank against 14 SARS-CoV-2 proteins. Molecular docking identified several inhibitors, two of which, rutin and NADH, displayed strong binding affinities and inhibitory potential against SARS-CoV-2 proteins. Further normal model-based simulations were performed to gain insights into the conformational transitions in proteins induced by the drugs. The computational analysis in the present study paves the way for experimental validation and development of multi-target guided inhibitors to fight COVID-19.https://www.mdpi.com/2076-393X/10/1/24COVID-19drug repurposingmulti-targeted inhibitorsstructural proteinsnon-structural proteins |
| spellingShingle | Khalid Mashay Alanazi Mohammad Abul Farah Yan-Yan Hor Multi-Targeted Approaches and Drug Repurposing Reveal Possible SARS-CoV-2 Inhibitors Vaccines COVID-19 drug repurposing multi-targeted inhibitors structural proteins non-structural proteins |
| title | Multi-Targeted Approaches and Drug Repurposing Reveal Possible SARS-CoV-2 Inhibitors |
| title_full | Multi-Targeted Approaches and Drug Repurposing Reveal Possible SARS-CoV-2 Inhibitors |
| title_fullStr | Multi-Targeted Approaches and Drug Repurposing Reveal Possible SARS-CoV-2 Inhibitors |
| title_full_unstemmed | Multi-Targeted Approaches and Drug Repurposing Reveal Possible SARS-CoV-2 Inhibitors |
| title_short | Multi-Targeted Approaches and Drug Repurposing Reveal Possible SARS-CoV-2 Inhibitors |
| title_sort | multi targeted approaches and drug repurposing reveal possible sars cov 2 inhibitors |
| topic | COVID-19 drug repurposing multi-targeted inhibitors structural proteins non-structural proteins |
| url | https://www.mdpi.com/2076-393X/10/1/24 |
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