Repurposing FDA-approved drugs cetilistat, abiraterone, diiodohydroxyquinoline, bexarotene, and remdesivir as potential inhibitors against RNA dependent RNA polymerase of SARS-CoV-2: A comparative in silico perspective
Vaccines are undoubtedly the most effective means of combating viral diseases like COVID-19. However, there are risks associated with vaccination, such as incomplete viral deactivation or potential adverse effects in humans. However, designing and developing a panel of new drug molecules is always e...
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| Format: | Article |
| Language: | English |
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Elsevier
2023-01-01
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| Series: | Informatics in Medicine Unlocked |
| Subjects: | |
| Online Access: | http://www.sciencedirect.com/science/article/pii/S2352914822002842 |
| _version_ | 1797951497716105216 |
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| author | Nahid Shahabadi Saba Zendehcheshm Mohammad Mahdavi Fatemeh Khademi |
| author_facet | Nahid Shahabadi Saba Zendehcheshm Mohammad Mahdavi Fatemeh Khademi |
| author_sort | Nahid Shahabadi |
| collection | DOAJ |
| description | Vaccines are undoubtedly the most effective means of combating viral diseases like COVID-19. However, there are risks associated with vaccination, such as incomplete viral deactivation or potential adverse effects in humans. However, designing and developing a panel of new drug molecules is always encouraged. In an emergency, drug repurposing research is one of the most potent and rapid options. RdRp (RNA-dependent RNA polymerase) has been discovered to play a pivotal role in viral replication. In this study, FDA-approved drugs bexarotene, diiodohydroxyquinoline, abiraterone, cetilistat, and remdesivir were repurposed against the RdRp by molecular modeling, docking, and dynamic simulation. Furthermore, to validate the potency of these drugs, we compared them to the antiviral remdesivir, which inhibits RdRp. Our finding indicated that the selected drugs have a high potential to be developed as RdRp inhibitors and, with further validation studies, could serve as potential drugs for the treatment of COVID-19. |
| first_indexed | 2024-04-10T22:31:35Z |
| format | Article |
| id | doaj.art-258d51ca4e014dc6b661117d006355b2 |
| institution | Directory Open Access Journal |
| issn | 2352-9148 |
| language | English |
| last_indexed | 2024-04-10T22:31:35Z |
| publishDate | 2023-01-01 |
| publisher | Elsevier |
| record_format | Article |
| series | Informatics in Medicine Unlocked |
| spelling | doaj.art-258d51ca4e014dc6b661117d006355b22023-01-17T04:07:21ZengElsevierInformatics in Medicine Unlocked2352-91482023-01-0136101147Repurposing FDA-approved drugs cetilistat, abiraterone, diiodohydroxyquinoline, bexarotene, and remdesivir as potential inhibitors against RNA dependent RNA polymerase of SARS-CoV-2: A comparative in silico perspectiveNahid Shahabadi0Saba Zendehcheshm1Mohammad Mahdavi2Fatemeh Khademi3Inorganic Chemistry Department, Faculty of Chemistry, Razi University, Kermanshah, Iran; Medical Biology Research Center, Health Technology Institute, Kermanshah University of Medical Sciences, Kermanshah, Iran; Corresponding author. Faculty of Chemistry, Razi University, Kermanshah, Iran.Inorganic Chemistry Department, Faculty of Chemistry, Razi University, Kermanshah, Iran; Medical Biology Research Center, Health Technology Institute, Kermanshah University of Medical Sciences, Kermanshah, IranInorganic Chemistry Department, Faculty of Chemistry, Razi University, Kermanshah, IranMedical Biology Research Center, Health Technology Institute, Kermanshah University of Medical Sciences, Kermanshah, IranVaccines are undoubtedly the most effective means of combating viral diseases like COVID-19. However, there are risks associated with vaccination, such as incomplete viral deactivation or potential adverse effects in humans. However, designing and developing a panel of new drug molecules is always encouraged. In an emergency, drug repurposing research is one of the most potent and rapid options. RdRp (RNA-dependent RNA polymerase) has been discovered to play a pivotal role in viral replication. In this study, FDA-approved drugs bexarotene, diiodohydroxyquinoline, abiraterone, cetilistat, and remdesivir were repurposed against the RdRp by molecular modeling, docking, and dynamic simulation. Furthermore, to validate the potency of these drugs, we compared them to the antiviral remdesivir, which inhibits RdRp. Our finding indicated that the selected drugs have a high potential to be developed as RdRp inhibitors and, with further validation studies, could serve as potential drugs for the treatment of COVID-19.http://www.sciencedirect.com/science/article/pii/S2352914822002842Drug repurposingCoronavirusRNA-Dependent RNA polymeraseDockingDynamicVirtual screening |
| spellingShingle | Nahid Shahabadi Saba Zendehcheshm Mohammad Mahdavi Fatemeh Khademi Repurposing FDA-approved drugs cetilistat, abiraterone, diiodohydroxyquinoline, bexarotene, and remdesivir as potential inhibitors against RNA dependent RNA polymerase of SARS-CoV-2: A comparative in silico perspective Informatics in Medicine Unlocked Drug repurposing Coronavirus RNA-Dependent RNA polymerase Docking Dynamic Virtual screening |
| title | Repurposing FDA-approved drugs cetilistat, abiraterone, diiodohydroxyquinoline, bexarotene, and remdesivir as potential inhibitors against RNA dependent RNA polymerase of SARS-CoV-2: A comparative in silico perspective |
| title_full | Repurposing FDA-approved drugs cetilistat, abiraterone, diiodohydroxyquinoline, bexarotene, and remdesivir as potential inhibitors against RNA dependent RNA polymerase of SARS-CoV-2: A comparative in silico perspective |
| title_fullStr | Repurposing FDA-approved drugs cetilistat, abiraterone, diiodohydroxyquinoline, bexarotene, and remdesivir as potential inhibitors against RNA dependent RNA polymerase of SARS-CoV-2: A comparative in silico perspective |
| title_full_unstemmed | Repurposing FDA-approved drugs cetilistat, abiraterone, diiodohydroxyquinoline, bexarotene, and remdesivir as potential inhibitors against RNA dependent RNA polymerase of SARS-CoV-2: A comparative in silico perspective |
| title_short | Repurposing FDA-approved drugs cetilistat, abiraterone, diiodohydroxyquinoline, bexarotene, and remdesivir as potential inhibitors against RNA dependent RNA polymerase of SARS-CoV-2: A comparative in silico perspective |
| title_sort | repurposing fda approved drugs cetilistat abiraterone diiodohydroxyquinoline bexarotene and remdesivir as potential inhibitors against rna dependent rna polymerase of sars cov 2 a comparative in silico perspective |
| topic | Drug repurposing Coronavirus RNA-Dependent RNA polymerase Docking Dynamic Virtual screening |
| url | http://www.sciencedirect.com/science/article/pii/S2352914822002842 |
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