Comparative In-Silico Molecular Docking of Silymarin for SARS-CoV-2 Receptor
COVID-19 pandemic has spread across the world in over 185 countries, with millions of infections and hundreds of thousands of deaths. The current pandemic has made the situation worse, forcing the development of better treatment. In this work, the binding ability of covid receptors with silymarin ha...
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| Format: | Article |
| Language: | English |
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Institute for Researches and Community Services Universitas Muhammadiyah Palangkaraya
2022-06-01
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| Series: | Journal of Molecular Docking |
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| Online Access: | https://journal.umpr.ac.id/index.php/jmd/article/view/3270 |
| _version_ | 1797958246870286336 |
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| author | Michael Antony Samy Amutha Gnana Arasi Sapthasri Ravichandran Irudayam Iayaraman |
| author_facet | Michael Antony Samy Amutha Gnana Arasi Sapthasri Ravichandran Irudayam Iayaraman |
| author_sort | Michael Antony Samy Amutha Gnana Arasi |
| collection | DOAJ |
| description | COVID-19 pandemic has spread across the world in over 185 countries, with millions of infections and hundreds of thousands of deaths. The current pandemic has made the situation worse, forcing the development of better treatment. In this work, the binding ability of covid receptors with silymarin has been analyzed using AutoDock 1.4.6. Further, it is compared with the standard drug remdesivir. Silymarin, a potential phytochemical compound obtained from the seeds of the Silybum marianum (milk thistle) plant, has been documented as the antiviral agent against several viruses. So silymarin can also be an effective compound in the treatment of COVID-19. This study aims to determine the binding ability of COVID-19 receptors towards silymarin and further comparative analysis by remdesivir. Drug Discovery Studio version 2021 software was been used to analyse ligand and target. AutoDock 1.4.6 software was used to perform the docking study. Among the various receptors, 5N11 (Human beta1-coronavirus (β1CoV) OC43), 7MJP (SARS-CoV-2 receptor binding domain in complex with neutralizing antibody COVA2-39), 7JMO (SARS-CoV-2 receptor-binding domain in complex with neutralizing antibody COVA2-04) receptors showed the highest binding ability of -8.09, -7.23, -6.96 towards silymarin compared to the standard remdesivir having the docking score of -5.21, -3.76, -2.97, respectively. By the comparative analysis, silymarin has a better and highest binding ability.
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| first_indexed | 2024-04-11T00:16:19Z |
| format | Article |
| id | doaj.art-53e53c11eed74649875ef940f74fdbd6 |
| institution | Directory Open Access Journal |
| issn | 2798-138X |
| language | English |
| last_indexed | 2024-04-11T00:16:19Z |
| publishDate | 2022-06-01 |
| publisher | Institute for Researches and Community Services Universitas Muhammadiyah Palangkaraya |
| record_format | Article |
| series | Journal of Molecular Docking |
| spelling | doaj.art-53e53c11eed74649875ef940f74fdbd62023-01-09T00:08:37ZengInstitute for Researches and Community Services Universitas Muhammadiyah PalangkarayaJournal of Molecular Docking2798-138X2022-06-012110.33084/jmd.v2i1.3270Comparative In-Silico Molecular Docking of Silymarin for SARS-CoV-2 ReceptorMichael Antony Samy Amutha Gnana Arasi0Sapthasri Ravichandran1Irudayam Iayaraman2The Tamil Nadu Dr. M.G.R. Medical UniversityThe Tamil Nadu Dr. M.G.R. Medical UniversityAnna UniversityCOVID-19 pandemic has spread across the world in over 185 countries, with millions of infections and hundreds of thousands of deaths. The current pandemic has made the situation worse, forcing the development of better treatment. In this work, the binding ability of covid receptors with silymarin has been analyzed using AutoDock 1.4.6. Further, it is compared with the standard drug remdesivir. Silymarin, a potential phytochemical compound obtained from the seeds of the Silybum marianum (milk thistle) plant, has been documented as the antiviral agent against several viruses. So silymarin can also be an effective compound in the treatment of COVID-19. This study aims to determine the binding ability of COVID-19 receptors towards silymarin and further comparative analysis by remdesivir. Drug Discovery Studio version 2021 software was been used to analyse ligand and target. AutoDock 1.4.6 software was used to perform the docking study. Among the various receptors, 5N11 (Human beta1-coronavirus (β1CoV) OC43), 7MJP (SARS-CoV-2 receptor binding domain in complex with neutralizing antibody COVA2-39), 7JMO (SARS-CoV-2 receptor-binding domain in complex with neutralizing antibody COVA2-04) receptors showed the highest binding ability of -8.09, -7.23, -6.96 towards silymarin compared to the standard remdesivir having the docking score of -5.21, -3.76, -2.97, respectively. By the comparative analysis, silymarin has a better and highest binding ability. https://journal.umpr.ac.id/index.php/jmd/article/view/3270Covid-19SilymarinRemdesivirSARS-CoV-2Docking |
| spellingShingle | Michael Antony Samy Amutha Gnana Arasi Sapthasri Ravichandran Irudayam Iayaraman Comparative In-Silico Molecular Docking of Silymarin for SARS-CoV-2 Receptor Journal of Molecular Docking Covid-19 Silymarin Remdesivir SARS-CoV-2 Docking |
| title | Comparative In-Silico Molecular Docking of Silymarin for SARS-CoV-2 Receptor |
| title_full | Comparative In-Silico Molecular Docking of Silymarin for SARS-CoV-2 Receptor |
| title_fullStr | Comparative In-Silico Molecular Docking of Silymarin for SARS-CoV-2 Receptor |
| title_full_unstemmed | Comparative In-Silico Molecular Docking of Silymarin for SARS-CoV-2 Receptor |
| title_short | Comparative In-Silico Molecular Docking of Silymarin for SARS-CoV-2 Receptor |
| title_sort | comparative in silico molecular docking of silymarin for sars cov 2 receptor |
| topic | Covid-19 Silymarin Remdesivir SARS-CoV-2 Docking |
| url | https://journal.umpr.ac.id/index.php/jmd/article/view/3270 |
| work_keys_str_mv | AT michaelantonysamyamuthagnanaarasi comparativeinsilicomoleculardockingofsilymarinforsarscov2receptor AT sapthasriravichandran comparativeinsilicomoleculardockingofsilymarinforsarscov2receptor AT irudayamiayaraman comparativeinsilicomoleculardockingofsilymarinforsarscov2receptor |