Analysis the Effectiveness of Remdesivir, Galidesivir, Sofosbuvir, Tenofovir and Ribavirin as Potential Therapeutic Drug target against SARS-Cov-2 RNA-Dependent RNA Polymerase (RdRp): An in Silico Docking Study
Background & Aims: The active site of RdRp-CoV is highly conserved, with two successive and surface-accessible aspartates in a beta-turn structure. Antiviral drugs Remdesivir, Galidesivir, Tenofovir, Sofosbuvir, and Ribavirin are known as inhibitors of RdRps, while lopinavir and rotinavir are k...
| Autores principales: | , |
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| Formato: | Artículo |
| Lenguaje: | English |
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Urmia University of Medical Sciences
2023-07-01
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| Colección: | Journal of Research in Applied and Basic Medical Sciences |
| Materias: | |
| Acceso en línea: | http://ijrabms.umsu.ac.ir/article-1-261-en.pdf |
| _version_ | 1827865844024082432 |
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| author | Rajneesh Prajapat Suman Jain |
| author_facet | Rajneesh Prajapat Suman Jain |
| author_sort | Rajneesh Prajapat |
| collection | DOAJ |
| description | Background & Aims: The active site of RdRp-CoV is highly conserved, with two successive and surface-accessible aspartates in a beta-turn structure. Antiviral drugs Remdesivir, Galidesivir, Tenofovir, Sofosbuvir, and Ribavirin are known as inhibitors of RdRps, while lopinavir and rotinavir are known inhibitors of main protease (MPro) of coronavirus. The aim of the present study was to in silico test of the effectiveness of anti-polymerase drugs against SARS-CoV-2 RdRp, including 5 FDA-approved antiviral medications.
Materials & Methods: RdRp-CoV (nsp12) plays an important role in virus replication; therefore, it serves as a target to development of antiviral drugs. In this study, the RdRp is modeled, validated, and then targeted using different anti-polymerase drugs that approved for use against various viruses.
Results: The five approved drugs (Galidesivir, Remdesivir, Tenofovir, Sofosbuvir, and Ribavirin) were able to bind the SARS-CoV-2 RdRp with binding energies of 42.6, 1.7, 38.4, -1.4, and -3.9 kcal/mol, respectively. For the drug ribavirin, the only interactions established upon docking were the 11 H-bonds with F165, N459, R624, P677, N791, L460, N791, T462, N628, and T462 of the SARS-CoV-2 RdRp.
Conclusion: The results suggest the effectiveness of Ribavirin, Remdesivir, Sofosbuvir, Galidesivir, and Tenofovir as potent drugs against RdRp-CoV since they tightly bind to RdRp. The availability of FDA-approved anti-RdRp drugs can help treat the infection of new variant of SARS-CoV-2 strain specifically. |
| first_indexed | 2024-03-12T14:54:02Z |
| format | Article |
| id | doaj.art-d19e67b51bca4437ab7f7e8996220ebd |
| institution | Directory Open Access Journal |
| issn | 2717-0098 |
| language | English |
| last_indexed | 2024-03-12T14:54:02Z |
| publishDate | 2023-07-01 |
| publisher | Urmia University of Medical Sciences |
| record_format | Article |
| series | Journal of Research in Applied and Basic Medical Sciences |
| spelling | doaj.art-d19e67b51bca4437ab7f7e8996220ebd2023-08-15T04:59:49ZengUrmia University of Medical SciencesJournal of Research in Applied and Basic Medical Sciences2717-00982023-07-0193143153Analysis the Effectiveness of Remdesivir, Galidesivir, Sofosbuvir, Tenofovir and Ribavirin as Potential Therapeutic Drug target against SARS-Cov-2 RNA-Dependent RNA Polymerase (RdRp): An in Silico Docking StudyRajneesh Prajapat0Suman Jain1 Department of Biochemistry, Pacific Institute of Medical Sciences, Sai Tirupati University, Udaipur, Rajasthan, India Department of Biochemistry, Pacific Institute of Medical Sciences, Sai Tirupati University, Udaipur, Rajasthan, India Background & Aims: The active site of RdRp-CoV is highly conserved, with two successive and surface-accessible aspartates in a beta-turn structure. Antiviral drugs Remdesivir, Galidesivir, Tenofovir, Sofosbuvir, and Ribavirin are known as inhibitors of RdRps, while lopinavir and rotinavir are known inhibitors of main protease (MPro) of coronavirus. The aim of the present study was to in silico test of the effectiveness of anti-polymerase drugs against SARS-CoV-2 RdRp, including 5 FDA-approved antiviral medications. Materials & Methods: RdRp-CoV (nsp12) plays an important role in virus replication; therefore, it serves as a target to development of antiviral drugs. In this study, the RdRp is modeled, validated, and then targeted using different anti-polymerase drugs that approved for use against various viruses. Results: The five approved drugs (Galidesivir, Remdesivir, Tenofovir, Sofosbuvir, and Ribavirin) were able to bind the SARS-CoV-2 RdRp with binding energies of 42.6, 1.7, 38.4, -1.4, and -3.9 kcal/mol, respectively. For the drug ribavirin, the only interactions established upon docking were the 11 H-bonds with F165, N459, R624, P677, N791, L460, N791, T462, N628, and T462 of the SARS-CoV-2 RdRp. Conclusion: The results suggest the effectiveness of Ribavirin, Remdesivir, Sofosbuvir, Galidesivir, and Tenofovir as potent drugs against RdRp-CoV since they tightly bind to RdRp. The availability of FDA-approved anti-RdRp drugs can help treat the infection of new variant of SARS-CoV-2 strain specifically.http://ijrabms.umsu.ac.ir/article-1-261-en.pdfantiviral drugsfdain silicoremdesivirrdrpsars-cov-2 |
| spellingShingle | Rajneesh Prajapat Suman Jain Analysis the Effectiveness of Remdesivir, Galidesivir, Sofosbuvir, Tenofovir and Ribavirin as Potential Therapeutic Drug target against SARS-Cov-2 RNA-Dependent RNA Polymerase (RdRp): An in Silico Docking Study Journal of Research in Applied and Basic Medical Sciences antiviral drugs fda in silico remdesivir rdrp sars-cov-2 |
| title | Analysis the Effectiveness of Remdesivir, Galidesivir, Sofosbuvir, Tenofovir and Ribavirin as Potential Therapeutic Drug target against SARS-Cov-2 RNA-Dependent RNA Polymerase (RdRp): An in Silico Docking Study |
| title_full | Analysis the Effectiveness of Remdesivir, Galidesivir, Sofosbuvir, Tenofovir and Ribavirin as Potential Therapeutic Drug target against SARS-Cov-2 RNA-Dependent RNA Polymerase (RdRp): An in Silico Docking Study |
| title_fullStr | Analysis the Effectiveness of Remdesivir, Galidesivir, Sofosbuvir, Tenofovir and Ribavirin as Potential Therapeutic Drug target against SARS-Cov-2 RNA-Dependent RNA Polymerase (RdRp): An in Silico Docking Study |
| title_full_unstemmed | Analysis the Effectiveness of Remdesivir, Galidesivir, Sofosbuvir, Tenofovir and Ribavirin as Potential Therapeutic Drug target against SARS-Cov-2 RNA-Dependent RNA Polymerase (RdRp): An in Silico Docking Study |
| title_short | Analysis the Effectiveness of Remdesivir, Galidesivir, Sofosbuvir, Tenofovir and Ribavirin as Potential Therapeutic Drug target against SARS-Cov-2 RNA-Dependent RNA Polymerase (RdRp): An in Silico Docking Study |
| title_sort | analysis the effectiveness of remdesivir galidesivir sofosbuvir tenofovir and ribavirin as potential therapeutic drug target against sars cov 2 rna dependent rna polymerase rdrp an in silico docking study |
| topic | antiviral drugs fda in silico remdesivir rdrp sars-cov-2 |
| url | http://ijrabms.umsu.ac.ir/article-1-261-en.pdf |
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