Docking and Dynamics Study of Phytochemicals as Potent Inhibitors against SARS-CoV-2 Main Protease
Coronavirus Infectious Disease-19 (COVID-19) caused by coronavirus 2 is a global health hazard. The lack of medications against the disease is a major concern of the research community today. Severe Acute Respiratory Syndrome Coronavirus 2 Main Protease (SARS-CoV-2 MPro) is the most extensively stud...
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| Format: | Article |
| Language: | English |
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Institute for Researches and Community Services Universitas Muhammadiyah Palangkaraya
2022-12-01
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| Series: | Journal of Molecular Docking |
| Subjects: | |
| Online Access: | https://journal.umpr.ac.id/index.php/jmd/article/view/3969 |
| _version_ | 1797802955130273792 |
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| author | Palla Ramprasad Arunkumar Babu Suveena Sukumaran |
| author_facet | Palla Ramprasad Arunkumar Babu Suveena Sukumaran |
| author_sort | Palla Ramprasad |
| collection | DOAJ |
| description | Coronavirus Infectious Disease-19 (COVID-19) caused by coronavirus 2 is a global health hazard. The lack of medications against the disease is a major concern of the research community today. Severe Acute Respiratory Syndrome Coronavirus 2 Main Protease (SARS-CoV-2 MPro) is the most extensively studied protein responsible for spreading disease. Several plant-based products are utilized to treat the disease's symptoms. Here, we have attempted to screen 377 phytocompounds against the target computationally. We have sorted eight best-pose compounds based on docking studies for further analysis. Lipinski and Adsorption, Distribution, Metabolism, Elimination/Toxicity (ADME/T) properties were also evaluated to assess the drug-like properties and toxicity of the screened compounds. Finally, we discovered Coruscanone to be the most effective lead compound for the target. The best complex was further undertaken for dynamic simulation. RMSD, RMSF, h-bond, and Rg were analyzed and studied related to the reference compound. The study additionally continues to elucidate its inhibitory action via in vitro studies.
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| first_indexed | 2024-03-13T05:13:33Z |
| format | Article |
| id | doaj.art-e2b8c35308d340379a3a2d28e7b45b90 |
| institution | Directory Open Access Journal |
| issn | 2798-138X |
| language | English |
| last_indexed | 2024-03-13T05:13:33Z |
| publishDate | 2022-12-01 |
| publisher | Institute for Researches and Community Services Universitas Muhammadiyah Palangkaraya |
| record_format | Article |
| series | Journal of Molecular Docking |
| spelling | doaj.art-e2b8c35308d340379a3a2d28e7b45b902023-06-16T03:37:23ZengInstitute for Researches and Community Services Universitas Muhammadiyah PalangkarayaJournal of Molecular Docking2798-138X2022-12-012210.33084/jmd.v2i2.3969Docking and Dynamics Study of Phytochemicals as Potent Inhibitors against SARS-CoV-2 Main ProteasePalla Ramprasad0Arunkumar Babu1Suveena Sukumaran2Indian Institute of Technology RoparUniversity of KeralaUniversity of KeralaCoronavirus Infectious Disease-19 (COVID-19) caused by coronavirus 2 is a global health hazard. The lack of medications against the disease is a major concern of the research community today. Severe Acute Respiratory Syndrome Coronavirus 2 Main Protease (SARS-CoV-2 MPro) is the most extensively studied protein responsible for spreading disease. Several plant-based products are utilized to treat the disease's symptoms. Here, we have attempted to screen 377 phytocompounds against the target computationally. We have sorted eight best-pose compounds based on docking studies for further analysis. Lipinski and Adsorption, Distribution, Metabolism, Elimination/Toxicity (ADME/T) properties were also evaluated to assess the drug-like properties and toxicity of the screened compounds. Finally, we discovered Coruscanone to be the most effective lead compound for the target. The best complex was further undertaken for dynamic simulation. RMSD, RMSF, h-bond, and Rg were analyzed and studied related to the reference compound. The study additionally continues to elucidate its inhibitory action via in vitro studies. https://journal.umpr.ac.id/index.php/jmd/article/view/3969COVID-19SARS-CoV-2 MProLipinskiCoruscanone |
| spellingShingle | Palla Ramprasad Arunkumar Babu Suveena Sukumaran Docking and Dynamics Study of Phytochemicals as Potent Inhibitors against SARS-CoV-2 Main Protease Journal of Molecular Docking COVID-19 SARS-CoV-2 MPro Lipinski Coruscanone |
| title | Docking and Dynamics Study of Phytochemicals as Potent Inhibitors against SARS-CoV-2 Main Protease |
| title_full | Docking and Dynamics Study of Phytochemicals as Potent Inhibitors against SARS-CoV-2 Main Protease |
| title_fullStr | Docking and Dynamics Study of Phytochemicals as Potent Inhibitors against SARS-CoV-2 Main Protease |
| title_full_unstemmed | Docking and Dynamics Study of Phytochemicals as Potent Inhibitors against SARS-CoV-2 Main Protease |
| title_short | Docking and Dynamics Study of Phytochemicals as Potent Inhibitors against SARS-CoV-2 Main Protease |
| title_sort | docking and dynamics study of phytochemicals as potent inhibitors against sars cov 2 main protease |
| topic | COVID-19 SARS-CoV-2 MPro Lipinski Coruscanone |
| url | https://journal.umpr.ac.id/index.php/jmd/article/view/3969 |
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