Identification of Anti-HIV/Migraine Drugs as Potential Inhibitors of SARS-Cov2 Main Protease Using in Silico Assessments
Background The acute respiratory syndrome named “COVID-19” is caused by a novel coronavirus called Severe Acute Respiratory Syndrome Coronavirus 2 (SARS-CoV-2). Lack of specific antiviral drugs or proper vaccination has led to the development of new therapeutic methods against this virus. Objective...
Ausführliche Beschreibung
Gespeichert in:
| Autor*in: |
Hanifeh Shariatifar [verfasserIn] Amir Hooshmand [verfasserIn] Nematollah Gheibi [verfasserIn] Alireza Farasat [verfasserIn] |
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| Format: |
E-Artikel |
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| Sprache: |
Persisch |
| Erschienen: |
2022 |
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| Schlagwörter: |
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| Übergeordnetes Werk: |
In: The Journal of Qazvin University of Medical Sciences - Qazvin University of Medical Sciences & Health Services, 2015, 25(2022), 3, Seite 153-160 |
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| Übergeordnetes Werk: |
volume:25 ; year:2022 ; number:3 ; pages:153-160 |
| Links: |
Link aufrufen |
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| DOI / URN: |
10.32598/JQUMS.25.3.1 |
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| Katalog-ID: |
DOAJ026699559 |
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| 520 | |a Background The acute respiratory syndrome named “COVID-19” is caused by a novel coronavirus called Severe Acute Respiratory Syndrome Coronavirus 2 (SARS-CoV-2). Lack of specific antiviral drugs or proper vaccination has led to the development of new therapeutic methods against this virus. Objective The Mpro 3Clpro is the main protease of the SARS-CoV-2 which plays an important role in replication and transcription of the virus. Therefore, targeting this enzyme is a valuable approach for drug development. Methods In the present study, the structural properties of 69 anti-migraine and 212 antiHIV drugs were first obtained from Drug Bank database. To select the appropriate drugs for the enzyme inhibition, the AutoDock Vina software was used. The molecular dynamics (MD) simulation method was applied for better recognition of the structural changes. Results We identified Rimegepant (PubChem ID: 51049968), Dihydroergotamine (PubChem ID: 10531) and Ergotamine (PubChem ID: 8223) as potential inhibitors of Mpro 3Clpro. These complexes were equilibrated after 70 ns. Conclusion Among these compounds, the anti-migraine drug “Rimegepant” showed the highest affinity for binding to the Mpro 3Clpro (-60.8 kJ/mol). This study provides enough evidence for further accomplishment of the identified compounds in the development of effective therapeutics methods against COVID-19. | ||
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10.32598/JQUMS.25.3.1 doi (DE-627)DOAJ026699559 (DE-599)DOAJ4c7281b7ebf44abe83b05ec5bdaf18f0 DE-627 ger DE-627 rakwb per Hanifeh Shariatifar verfasserin aut Identification of Anti-HIV/Migraine Drugs as Potential Inhibitors of SARS-Cov2 Main Protease Using in Silico Assessments 2022 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier Background The acute respiratory syndrome named “COVID-19” is caused by a novel coronavirus called Severe Acute Respiratory Syndrome Coronavirus 2 (SARS-CoV-2). Lack of specific antiviral drugs or proper vaccination has led to the development of new therapeutic methods against this virus. Objective The Mpro 3Clpro is the main protease of the SARS-CoV-2 which plays an important role in replication and transcription of the virus. Therefore, targeting this enzyme is a valuable approach for drug development. Methods In the present study, the structural properties of 69 anti-migraine and 212 antiHIV drugs were first obtained from Drug Bank database. To select the appropriate drugs for the enzyme inhibition, the AutoDock Vina software was used. The molecular dynamics (MD) simulation method was applied for better recognition of the structural changes. Results We identified Rimegepant (PubChem ID: 51049968), Dihydroergotamine (PubChem ID: 10531) and Ergotamine (PubChem ID: 8223) as potential inhibitors of Mpro 3Clpro. These complexes were equilibrated after 70 ns. Conclusion Among these compounds, the anti-migraine drug “Rimegepant” showed the highest affinity for binding to the Mpro 3Clpro (-60.8 kJ/mol). This study provides enough evidence for further accomplishment of the identified compounds in the development of effective therapeutics methods against COVID-19. mpro 3clpro anti-migraine anti-hiv rimegepant sars-cov-2 Medicine R Amir Hooshmand verfasserin aut Nematollah Gheibi verfasserin aut Alireza Farasat verfasserin aut In The Journal of Qazvin University of Medical Sciences Qazvin University of Medical Sciences & Health Services, 2015 25(2022), 3, Seite 153-160 (DE-627)176059122X 22287213 nnns volume:25 year:2022 number:3 pages:153-160 https://doi.org/10.32598/JQUMS.25.3.1 kostenfrei https://doaj.org/article/4c7281b7ebf44abe83b05ec5bdaf18f0 kostenfrei https://journal.qums.ac.ir/article-1-3260-en.html kostenfrei https://doaj.org/toc/1561-3666 Journal toc kostenfrei https://doaj.org/toc/2228-7213 Journal toc kostenfrei GBV_USEFLAG_A SYSFLAG_A GBV_DOAJ AR 25 2022 3 153-160 |
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10.32598/JQUMS.25.3.1 doi (DE-627)DOAJ026699559 (DE-599)DOAJ4c7281b7ebf44abe83b05ec5bdaf18f0 DE-627 ger DE-627 rakwb per Hanifeh Shariatifar verfasserin aut Identification of Anti-HIV/Migraine Drugs as Potential Inhibitors of SARS-Cov2 Main Protease Using in Silico Assessments 2022 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier Background The acute respiratory syndrome named “COVID-19” is caused by a novel coronavirus called Severe Acute Respiratory Syndrome Coronavirus 2 (SARS-CoV-2). Lack of specific antiviral drugs or proper vaccination has led to the development of new therapeutic methods against this virus. Objective The Mpro 3Clpro is the main protease of the SARS-CoV-2 which plays an important role in replication and transcription of the virus. Therefore, targeting this enzyme is a valuable approach for drug development. Methods In the present study, the structural properties of 69 anti-migraine and 212 antiHIV drugs were first obtained from Drug Bank database. To select the appropriate drugs for the enzyme inhibition, the AutoDock Vina software was used. The molecular dynamics (MD) simulation method was applied for better recognition of the structural changes. Results We identified Rimegepant (PubChem ID: 51049968), Dihydroergotamine (PubChem ID: 10531) and Ergotamine (PubChem ID: 8223) as potential inhibitors of Mpro 3Clpro. These complexes were equilibrated after 70 ns. Conclusion Among these compounds, the anti-migraine drug “Rimegepant” showed the highest affinity for binding to the Mpro 3Clpro (-60.8 kJ/mol). This study provides enough evidence for further accomplishment of the identified compounds in the development of effective therapeutics methods against COVID-19. mpro 3clpro anti-migraine anti-hiv rimegepant sars-cov-2 Medicine R Amir Hooshmand verfasserin aut Nematollah Gheibi verfasserin aut Alireza Farasat verfasserin aut In The Journal of Qazvin University of Medical Sciences Qazvin University of Medical Sciences & Health Services, 2015 25(2022), 3, Seite 153-160 (DE-627)176059122X 22287213 nnns volume:25 year:2022 number:3 pages:153-160 https://doi.org/10.32598/JQUMS.25.3.1 kostenfrei https://doaj.org/article/4c7281b7ebf44abe83b05ec5bdaf18f0 kostenfrei https://journal.qums.ac.ir/article-1-3260-en.html kostenfrei https://doaj.org/toc/1561-3666 Journal toc kostenfrei https://doaj.org/toc/2228-7213 Journal toc kostenfrei GBV_USEFLAG_A SYSFLAG_A GBV_DOAJ AR 25 2022 3 153-160 |
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10.32598/JQUMS.25.3.1 doi (DE-627)DOAJ026699559 (DE-599)DOAJ4c7281b7ebf44abe83b05ec5bdaf18f0 DE-627 ger DE-627 rakwb per Hanifeh Shariatifar verfasserin aut Identification of Anti-HIV/Migraine Drugs as Potential Inhibitors of SARS-Cov2 Main Protease Using in Silico Assessments 2022 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier Background The acute respiratory syndrome named “COVID-19” is caused by a novel coronavirus called Severe Acute Respiratory Syndrome Coronavirus 2 (SARS-CoV-2). Lack of specific antiviral drugs or proper vaccination has led to the development of new therapeutic methods against this virus. Objective The Mpro 3Clpro is the main protease of the SARS-CoV-2 which plays an important role in replication and transcription of the virus. Therefore, targeting this enzyme is a valuable approach for drug development. Methods In the present study, the structural properties of 69 anti-migraine and 212 antiHIV drugs were first obtained from Drug Bank database. To select the appropriate drugs for the enzyme inhibition, the AutoDock Vina software was used. The molecular dynamics (MD) simulation method was applied for better recognition of the structural changes. Results We identified Rimegepant (PubChem ID: 51049968), Dihydroergotamine (PubChem ID: 10531) and Ergotamine (PubChem ID: 8223) as potential inhibitors of Mpro 3Clpro. These complexes were equilibrated after 70 ns. Conclusion Among these compounds, the anti-migraine drug “Rimegepant” showed the highest affinity for binding to the Mpro 3Clpro (-60.8 kJ/mol). This study provides enough evidence for further accomplishment of the identified compounds in the development of effective therapeutics methods against COVID-19. mpro 3clpro anti-migraine anti-hiv rimegepant sars-cov-2 Medicine R Amir Hooshmand verfasserin aut Nematollah Gheibi verfasserin aut Alireza Farasat verfasserin aut In The Journal of Qazvin University of Medical Sciences Qazvin University of Medical Sciences & Health Services, 2015 25(2022), 3, Seite 153-160 (DE-627)176059122X 22287213 nnns volume:25 year:2022 number:3 pages:153-160 https://doi.org/10.32598/JQUMS.25.3.1 kostenfrei https://doaj.org/article/4c7281b7ebf44abe83b05ec5bdaf18f0 kostenfrei https://journal.qums.ac.ir/article-1-3260-en.html kostenfrei https://doaj.org/toc/1561-3666 Journal toc kostenfrei https://doaj.org/toc/2228-7213 Journal toc kostenfrei GBV_USEFLAG_A SYSFLAG_A GBV_DOAJ AR 25 2022 3 153-160 |
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10.32598/JQUMS.25.3.1 doi (DE-627)DOAJ026699559 (DE-599)DOAJ4c7281b7ebf44abe83b05ec5bdaf18f0 DE-627 ger DE-627 rakwb per Hanifeh Shariatifar verfasserin aut Identification of Anti-HIV/Migraine Drugs as Potential Inhibitors of SARS-Cov2 Main Protease Using in Silico Assessments 2022 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier Background The acute respiratory syndrome named “COVID-19” is caused by a novel coronavirus called Severe Acute Respiratory Syndrome Coronavirus 2 (SARS-CoV-2). Lack of specific antiviral drugs or proper vaccination has led to the development of new therapeutic methods against this virus. Objective The Mpro 3Clpro is the main protease of the SARS-CoV-2 which plays an important role in replication and transcription of the virus. Therefore, targeting this enzyme is a valuable approach for drug development. Methods In the present study, the structural properties of 69 anti-migraine and 212 antiHIV drugs were first obtained from Drug Bank database. To select the appropriate drugs for the enzyme inhibition, the AutoDock Vina software was used. The molecular dynamics (MD) simulation method was applied for better recognition of the structural changes. Results We identified Rimegepant (PubChem ID: 51049968), Dihydroergotamine (PubChem ID: 10531) and Ergotamine (PubChem ID: 8223) as potential inhibitors of Mpro 3Clpro. These complexes were equilibrated after 70 ns. Conclusion Among these compounds, the anti-migraine drug “Rimegepant” showed the highest affinity for binding to the Mpro 3Clpro (-60.8 kJ/mol). This study provides enough evidence for further accomplishment of the identified compounds in the development of effective therapeutics methods against COVID-19. mpro 3clpro anti-migraine anti-hiv rimegepant sars-cov-2 Medicine R Amir Hooshmand verfasserin aut Nematollah Gheibi verfasserin aut Alireza Farasat verfasserin aut In The Journal of Qazvin University of Medical Sciences Qazvin University of Medical Sciences & Health Services, 2015 25(2022), 3, Seite 153-160 (DE-627)176059122X 22287213 nnns volume:25 year:2022 number:3 pages:153-160 https://doi.org/10.32598/JQUMS.25.3.1 kostenfrei https://doaj.org/article/4c7281b7ebf44abe83b05ec5bdaf18f0 kostenfrei https://journal.qums.ac.ir/article-1-3260-en.html kostenfrei https://doaj.org/toc/1561-3666 Journal toc kostenfrei https://doaj.org/toc/2228-7213 Journal toc kostenfrei GBV_USEFLAG_A SYSFLAG_A GBV_DOAJ AR 25 2022 3 153-160 |
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10.32598/JQUMS.25.3.1 doi (DE-627)DOAJ026699559 (DE-599)DOAJ4c7281b7ebf44abe83b05ec5bdaf18f0 DE-627 ger DE-627 rakwb per Hanifeh Shariatifar verfasserin aut Identification of Anti-HIV/Migraine Drugs as Potential Inhibitors of SARS-Cov2 Main Protease Using in Silico Assessments 2022 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier Background The acute respiratory syndrome named “COVID-19” is caused by a novel coronavirus called Severe Acute Respiratory Syndrome Coronavirus 2 (SARS-CoV-2). Lack of specific antiviral drugs or proper vaccination has led to the development of new therapeutic methods against this virus. Objective The Mpro 3Clpro is the main protease of the SARS-CoV-2 which plays an important role in replication and transcription of the virus. Therefore, targeting this enzyme is a valuable approach for drug development. Methods In the present study, the structural properties of 69 anti-migraine and 212 antiHIV drugs were first obtained from Drug Bank database. To select the appropriate drugs for the enzyme inhibition, the AutoDock Vina software was used. The molecular dynamics (MD) simulation method was applied for better recognition of the structural changes. Results We identified Rimegepant (PubChem ID: 51049968), Dihydroergotamine (PubChem ID: 10531) and Ergotamine (PubChem ID: 8223) as potential inhibitors of Mpro 3Clpro. These complexes were equilibrated after 70 ns. Conclusion Among these compounds, the anti-migraine drug “Rimegepant” showed the highest affinity for binding to the Mpro 3Clpro (-60.8 kJ/mol). This study provides enough evidence for further accomplishment of the identified compounds in the development of effective therapeutics methods against COVID-19. mpro 3clpro anti-migraine anti-hiv rimegepant sars-cov-2 Medicine R Amir Hooshmand verfasserin aut Nematollah Gheibi verfasserin aut Alireza Farasat verfasserin aut In The Journal of Qazvin University of Medical Sciences Qazvin University of Medical Sciences & Health Services, 2015 25(2022), 3, Seite 153-160 (DE-627)176059122X 22287213 nnns volume:25 year:2022 number:3 pages:153-160 https://doi.org/10.32598/JQUMS.25.3.1 kostenfrei https://doaj.org/article/4c7281b7ebf44abe83b05ec5bdaf18f0 kostenfrei https://journal.qums.ac.ir/article-1-3260-en.html kostenfrei https://doaj.org/toc/1561-3666 Journal toc kostenfrei https://doaj.org/toc/2228-7213 Journal toc kostenfrei GBV_USEFLAG_A SYSFLAG_A GBV_DOAJ AR 25 2022 3 153-160 |
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Identification of Anti-HIV/Migraine Drugs as Potential Inhibitors of SARS-Cov2 Main Protease Using in Silico Assessments |
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Identification of Anti-HIV/Migraine Drugs as Potential Inhibitors of SARS-Cov2 Main Protease Using in Silico Assessments |
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Hanifeh Shariatifar |
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Hanifeh Shariatifar Amir Hooshmand Nematollah Gheibi Alireza Farasat |
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identification of anti-hiv/migraine drugs as potential inhibitors of sars-cov2 main protease using in silico assessments |
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Identification of Anti-HIV/Migraine Drugs as Potential Inhibitors of SARS-Cov2 Main Protease Using in Silico Assessments |
| abstract |
Background The acute respiratory syndrome named “COVID-19” is caused by a novel coronavirus called Severe Acute Respiratory Syndrome Coronavirus 2 (SARS-CoV-2). Lack of specific antiviral drugs or proper vaccination has led to the development of new therapeutic methods against this virus. Objective The Mpro 3Clpro is the main protease of the SARS-CoV-2 which plays an important role in replication and transcription of the virus. Therefore, targeting this enzyme is a valuable approach for drug development. Methods In the present study, the structural properties of 69 anti-migraine and 212 antiHIV drugs were first obtained from Drug Bank database. To select the appropriate drugs for the enzyme inhibition, the AutoDock Vina software was used. The molecular dynamics (MD) simulation method was applied for better recognition of the structural changes. Results We identified Rimegepant (PubChem ID: 51049968), Dihydroergotamine (PubChem ID: 10531) and Ergotamine (PubChem ID: 8223) as potential inhibitors of Mpro 3Clpro. These complexes were equilibrated after 70 ns. Conclusion Among these compounds, the anti-migraine drug “Rimegepant” showed the highest affinity for binding to the Mpro 3Clpro (-60.8 kJ/mol). This study provides enough evidence for further accomplishment of the identified compounds in the development of effective therapeutics methods against COVID-19. |
| abstractGer |
Background The acute respiratory syndrome named “COVID-19” is caused by a novel coronavirus called Severe Acute Respiratory Syndrome Coronavirus 2 (SARS-CoV-2). Lack of specific antiviral drugs or proper vaccination has led to the development of new therapeutic methods against this virus. Objective The Mpro 3Clpro is the main protease of the SARS-CoV-2 which plays an important role in replication and transcription of the virus. Therefore, targeting this enzyme is a valuable approach for drug development. Methods In the present study, the structural properties of 69 anti-migraine and 212 antiHIV drugs were first obtained from Drug Bank database. To select the appropriate drugs for the enzyme inhibition, the AutoDock Vina software was used. The molecular dynamics (MD) simulation method was applied for better recognition of the structural changes. Results We identified Rimegepant (PubChem ID: 51049968), Dihydroergotamine (PubChem ID: 10531) and Ergotamine (PubChem ID: 8223) as potential inhibitors of Mpro 3Clpro. These complexes were equilibrated after 70 ns. Conclusion Among these compounds, the anti-migraine drug “Rimegepant” showed the highest affinity for binding to the Mpro 3Clpro (-60.8 kJ/mol). This study provides enough evidence for further accomplishment of the identified compounds in the development of effective therapeutics methods against COVID-19. |
| abstract_unstemmed |
Background The acute respiratory syndrome named “COVID-19” is caused by a novel coronavirus called Severe Acute Respiratory Syndrome Coronavirus 2 (SARS-CoV-2). Lack of specific antiviral drugs or proper vaccination has led to the development of new therapeutic methods against this virus. Objective The Mpro 3Clpro is the main protease of the SARS-CoV-2 which plays an important role in replication and transcription of the virus. Therefore, targeting this enzyme is a valuable approach for drug development. Methods In the present study, the structural properties of 69 anti-migraine and 212 antiHIV drugs were first obtained from Drug Bank database. To select the appropriate drugs for the enzyme inhibition, the AutoDock Vina software was used. The molecular dynamics (MD) simulation method was applied for better recognition of the structural changes. Results We identified Rimegepant (PubChem ID: 51049968), Dihydroergotamine (PubChem ID: 10531) and Ergotamine (PubChem ID: 8223) as potential inhibitors of Mpro 3Clpro. These complexes were equilibrated after 70 ns. Conclusion Among these compounds, the anti-migraine drug “Rimegepant” showed the highest affinity for binding to the Mpro 3Clpro (-60.8 kJ/mol). This study provides enough evidence for further accomplishment of the identified compounds in the development of effective therapeutics methods against COVID-19. |
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Identification of Anti-HIV/Migraine Drugs as Potential Inhibitors of SARS-Cov2 Main Protease Using in Silico Assessments |
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https://doi.org/10.32598/JQUMS.25.3.1 https://doaj.org/article/4c7281b7ebf44abe83b05ec5bdaf18f0 https://journal.qums.ac.ir/article-1-3260-en.html https://doaj.org/toc/1561-3666 https://doaj.org/toc/2228-7213 |
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