Potentially Highly Effective Drugs for COVID-19: Virtual Screening and Molecular Docking Study Through PyRx-Vina Approach
Introduction: The World Health Organization (WHO) has declared the novel coronavirus (COVID-2019) infection outbreak a global health emergency. Drug repurposing, which concerns the investigation of existing drugs for new therapeutic target indications, has emerged as a successful strategy for drug d...
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| Format: | Article |
| Language: | English |
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Hamara Afzar
2023-08-01
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| Series: | Frontiers in Health Informatics |
| Subjects: | |
| Online Access: | http://ijmi.ir/index.php/IJMI/article/view/478 |
| _version_ | 1797371033784680448 |
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| author | Fatemeh Houshmand Sara Houshmand |
| author_facet | Fatemeh Houshmand Sara Houshmand |
| author_sort | Fatemeh Houshmand |
| collection | DOAJ |
| description | Introduction: The World Health Organization (WHO) has declared the novel coronavirus (COVID-2019) infection outbreak a global health emergency. Drug repurposing, which concerns the investigation of existing drugs for new therapeutic target indications, has emerged as a successful strategy for drug discovery due to the reduced costs and expedited approval procedures.
Material and Methods: The crystal structure of a protein essential for virus replication has been filed in the Protein Data Bank recently. Based on this structure and existing experimental datasets for SARS-CoV2(COVID-19) we present results deriving from the virtual screening of a database of more than 1000 drugs in the DrugBank that have been approved by Food and Drug Administration (FDA).
Results: Results showed that some of the known protease inhibitors currently used in HIV and Cancer infections might be helpful for the therapy of COVID-19 also. Results also showed that Levomefolic acid, or vitamin B9, is recommended therapy because of its oral sources and no side effects.
Conclusion: Between all studied FDA-approved drug, VitaminB9 and Etoposide which used for HIV protease inhibitor, revealed strong interaction with protease binding pocket and placed well into the pocket even better than the lopinavir-ritonavir, and since this compound is FDA-approved and successfully passed various testing steps, therefor there is a hope that this drug, could be a potential drug to treating the COVID-19. |
| first_indexed | 2024-03-08T18:14:04Z |
| format | Article |
| id | doaj.art-c259c86716e6457ebe2d6a07b6be1a41 |
| institution | Directory Open Access Journal |
| issn | 2676-7104 |
| language | English |
| last_indexed | 2024-03-08T18:14:04Z |
| publishDate | 2023-08-01 |
| publisher | Hamara Afzar |
| record_format | Article |
| series | Frontiers in Health Informatics |
| spelling | doaj.art-c259c86716e6457ebe2d6a07b6be1a412023-12-31T18:36:20ZengHamara AfzarFrontiers in Health Informatics2676-71042023-08-0112010.30699/fhi.v12i0.478238Potentially Highly Effective Drugs for COVID-19: Virtual Screening and Molecular Docking Study Through PyRx-Vina ApproachFatemeh Houshmand0Sara Houshmand1Department of Industrial Chemistry Engineering, Technical and Vocational University (TVU), Tehran, Iran.Faculty of Engineering - Mechanical Engineering Dept, University of albertaIntroduction: The World Health Organization (WHO) has declared the novel coronavirus (COVID-2019) infection outbreak a global health emergency. Drug repurposing, which concerns the investigation of existing drugs for new therapeutic target indications, has emerged as a successful strategy for drug discovery due to the reduced costs and expedited approval procedures. Material and Methods: The crystal structure of a protein essential for virus replication has been filed in the Protein Data Bank recently. Based on this structure and existing experimental datasets for SARS-CoV2(COVID-19) we present results deriving from the virtual screening of a database of more than 1000 drugs in the DrugBank that have been approved by Food and Drug Administration (FDA). Results: Results showed that some of the known protease inhibitors currently used in HIV and Cancer infections might be helpful for the therapy of COVID-19 also. Results also showed that Levomefolic acid, or vitamin B9, is recommended therapy because of its oral sources and no side effects. Conclusion: Between all studied FDA-approved drug, VitaminB9 and Etoposide which used for HIV protease inhibitor, revealed strong interaction with protease binding pocket and placed well into the pocket even better than the lopinavir-ritonavir, and since this compound is FDA-approved and successfully passed various testing steps, therefor there is a hope that this drug, could be a potential drug to treating the COVID-19.http://ijmi.ir/index.php/IJMI/article/view/478covid-19protease inhibitorvirtual screeningdockingcorona virussars-ncov2 |
| spellingShingle | Fatemeh Houshmand Sara Houshmand Potentially Highly Effective Drugs for COVID-19: Virtual Screening and Molecular Docking Study Through PyRx-Vina Approach Frontiers in Health Informatics covid-19 protease inhibitor virtual screening docking corona virus sars-ncov2 |
| title | Potentially Highly Effective Drugs for COVID-19: Virtual Screening and Molecular Docking Study Through PyRx-Vina Approach |
| title_full | Potentially Highly Effective Drugs for COVID-19: Virtual Screening and Molecular Docking Study Through PyRx-Vina Approach |
| title_fullStr | Potentially Highly Effective Drugs for COVID-19: Virtual Screening and Molecular Docking Study Through PyRx-Vina Approach |
| title_full_unstemmed | Potentially Highly Effective Drugs for COVID-19: Virtual Screening and Molecular Docking Study Through PyRx-Vina Approach |
| title_short | Potentially Highly Effective Drugs for COVID-19: Virtual Screening and Molecular Docking Study Through PyRx-Vina Approach |
| title_sort | potentially highly effective drugs for covid 19 virtual screening and molecular docking study through pyrx vina approach |
| topic | covid-19 protease inhibitor virtual screening docking corona virus sars-ncov2 |
| url | http://ijmi.ir/index.php/IJMI/article/view/478 |
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