Virtual screening of phytochemical compounds as potential inhibitors against SARS-CoV-2 infection
Abstract Background The present pandemic situation due to coronavirus has led to the search for newer prevention, diagnostic, and treatment methods. The onset of the corona infection in a human results in acute respiratory illness followed by death if not diagnosed and treated with suitable antiretr...
| Main Authors: | , , , , |
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| Format: | Article |
| Language: | English |
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SpringerOpen
2021-01-01
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| Series: | Beni-Suef University Journal of Basic and Applied Sciences |
| Subjects: | |
| Online Access: | https://doi.org/10.1186/s43088-021-00095-x |
| _version_ | 1818934763313954816 |
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| author | Ram Kothandan Cashlin Anna Suveetha Gnana Rajan Janamitra Arjun Rejoe Raymond Michael Raj Sowfia Syed |
| author_facet | Ram Kothandan Cashlin Anna Suveetha Gnana Rajan Janamitra Arjun Rejoe Raymond Michael Raj Sowfia Syed |
| author_sort | Ram Kothandan |
| collection | DOAJ |
| description | Abstract Background The present pandemic situation due to coronavirus has led to the search for newer prevention, diagnostic, and treatment methods. The onset of the corona infection in a human results in acute respiratory illness followed by death if not diagnosed and treated with suitable antiretroviral drugs. With the unavailability of the targeted drug treatment, several repurposed drugs are being used for treatment. However, the side-effects of the drugs urges us to move to a search for newer synthetic- or phytochemical-based drugs. The present study investigates the use of various phytochemicals virtually screened from various plant sources in Western Ghats, India, and subsequently molecular docking studies were performed to identify the efficacy of the drug in retroviral infection particularly coronavirus infection. Results Out of 57 phytochemicals screened initially based on the structural and physicochemical properties, 39 were effectively used for the docking analysis. Finally, 5 lead compounds with highest hydrophobic interaction and number of H-bonds were screened. Results from the interaction analysis suggest Piperolactam A to be pocketed well with good hydrophobic interaction with the residues in the binding region R1. ADME and toxicity profiling also reveals Piperolactam A with higher LogS values indicating higher permeation and hydrophilicity. Toxicity profiling suggests that the 5 screened compounds to be relatively safe. Conclusion The in silico methods used in this study suggests that the compound Piperolactam A to be the most effective inhibitor of S-protein from binding to the GRP78 receptor. By blocking the binding of the S-protein to the CS-GRP78 cell surface receptor, they can inhibit the binding of the virus to the host. |
| first_indexed | 2024-12-20T05:09:26Z |
| format | Article |
| id | doaj.art-b7b0e0d14fbc49bc924e87837b5658dc |
| institution | Directory Open Access Journal |
| issn | 2314-8543 |
| language | English |
| last_indexed | 2024-12-20T05:09:26Z |
| publishDate | 2021-01-01 |
| publisher | SpringerOpen |
| record_format | Article |
| series | Beni-Suef University Journal of Basic and Applied Sciences |
| spelling | doaj.art-b7b0e0d14fbc49bc924e87837b5658dc2022-12-21T19:52:18ZengSpringerOpenBeni-Suef University Journal of Basic and Applied Sciences2314-85432021-01-011011710.1186/s43088-021-00095-xVirtual screening of phytochemical compounds as potential inhibitors against SARS-CoV-2 infectionRam Kothandan0Cashlin Anna Suveetha Gnana Rajan1Janamitra Arjun2Rejoe Raymond Michael Raj3Sowfia Syed4Bioinformatics Laboratory, Department of Biotechnology, Kumaraguru College of TechnologyBioinformatics Laboratory, Department of Biotechnology, Kumaraguru College of TechnologyBioinformatics Laboratory, Department of Biotechnology, Kumaraguru College of TechnologyBioinformatics Laboratory, Department of Biotechnology, Kumaraguru College of TechnologyBioinformatics Laboratory, Department of Biotechnology, Kumaraguru College of TechnologyAbstract Background The present pandemic situation due to coronavirus has led to the search for newer prevention, diagnostic, and treatment methods. The onset of the corona infection in a human results in acute respiratory illness followed by death if not diagnosed and treated with suitable antiretroviral drugs. With the unavailability of the targeted drug treatment, several repurposed drugs are being used for treatment. However, the side-effects of the drugs urges us to move to a search for newer synthetic- or phytochemical-based drugs. The present study investigates the use of various phytochemicals virtually screened from various plant sources in Western Ghats, India, and subsequently molecular docking studies were performed to identify the efficacy of the drug in retroviral infection particularly coronavirus infection. Results Out of 57 phytochemicals screened initially based on the structural and physicochemical properties, 39 were effectively used for the docking analysis. Finally, 5 lead compounds with highest hydrophobic interaction and number of H-bonds were screened. Results from the interaction analysis suggest Piperolactam A to be pocketed well with good hydrophobic interaction with the residues in the binding region R1. ADME and toxicity profiling also reveals Piperolactam A with higher LogS values indicating higher permeation and hydrophilicity. Toxicity profiling suggests that the 5 screened compounds to be relatively safe. Conclusion The in silico methods used in this study suggests that the compound Piperolactam A to be the most effective inhibitor of S-protein from binding to the GRP78 receptor. By blocking the binding of the S-protein to the CS-GRP78 cell surface receptor, they can inhibit the binding of the virus to the host.https://doi.org/10.1186/s43088-021-00095-xIn silico drug designVirtual screeningRetroviral infection |
| spellingShingle | Ram Kothandan Cashlin Anna Suveetha Gnana Rajan Janamitra Arjun Rejoe Raymond Michael Raj Sowfia Syed Virtual screening of phytochemical compounds as potential inhibitors against SARS-CoV-2 infection Beni-Suef University Journal of Basic and Applied Sciences In silico drug design Virtual screening Retroviral infection |
| title | Virtual screening of phytochemical compounds as potential inhibitors against SARS-CoV-2 infection |
| title_full | Virtual screening of phytochemical compounds as potential inhibitors against SARS-CoV-2 infection |
| title_fullStr | Virtual screening of phytochemical compounds as potential inhibitors against SARS-CoV-2 infection |
| title_full_unstemmed | Virtual screening of phytochemical compounds as potential inhibitors against SARS-CoV-2 infection |
| title_short | Virtual screening of phytochemical compounds as potential inhibitors against SARS-CoV-2 infection |
| title_sort | virtual screening of phytochemical compounds as potential inhibitors against sars cov 2 infection |
| topic | In silico drug design Virtual screening Retroviral infection |
| url | https://doi.org/10.1186/s43088-021-00095-x |
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