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Computational screening of FDA approved drugs of fungal origin that may interfere with SARS-CoV-2 spike protein activation, viral RNA replication, and post‐translational modification: a multiple target approach
Coronavirus spread is an emergency reported globally, and a specific treatment strategy for this significant health issue is not yet identified. COVID-19 is a highly contagious disease and needs to be controlled promptly as millions of deaths have been reported. Due to the absence of proficient rest...
Autores principales: | , , , , , , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
Springer Berlin Heidelberg
2021
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8019482/ https://www.ncbi.nlm.nih.gov/pubmed/33842191 http://dx.doi.org/10.1007/s40203-021-00089-8 |
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author | Singh, Rajveer Gautam, Anupam Chandel, Shivani Sharma, Vipul Ghosh, Arijit Dey, Dhritiman Roy, Syamal Ravichandiran, V. Ghosh, Dipanjan |
author_facet | Singh, Rajveer Gautam, Anupam Chandel, Shivani Sharma, Vipul Ghosh, Arijit Dey, Dhritiman Roy, Syamal Ravichandiran, V. Ghosh, Dipanjan |
author_sort | Singh, Rajveer |
collection | PubMed |
description | Coronavirus spread is an emergency reported globally, and a specific treatment strategy for this significant health issue is not yet identified. COVID-19 is a highly contagious disease and needs to be controlled promptly as millions of deaths have been reported. Due to the absence of proficient restorative alternatives and preliminary clinical restrictions, FDA-approved medications can be a decent alternative to deal with the coronavirus malady (COVID-19). The present study aims to meet the imperative necessity of effective COVID-19 drug treatment with a computational multi-target drug repurposing approach. This study focused on screening the FDA-approved drugs derived from the fungal source and its derivatives against the SARS-CoV-2 targets. All the selected drugs showed good binding affinity towards these targets, and out of them, bromocriptine was found to be the best candidate after the screening on the COVID-19 targets. Further, bromocriptine is analyzed by molecular simulation and MM-PBSA study. These studies suggested that bromocriptine can be the best candidate for TMPRSS2, Main protease, and RdRp protein. SUPPLEMENTARY INFORMATION: The online version contains supplementary material available at 10.1007/s40203-021-00089-8. |
format | Online Article Text |
id | pubmed-8019482 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2021 |
publisher | Springer Berlin Heidelberg |
record_format | MEDLINE/PubMed |
spelling | pubmed-80194822021-04-06 Computational screening of FDA approved drugs of fungal origin that may interfere with SARS-CoV-2 spike protein activation, viral RNA replication, and post‐translational modification: a multiple target approach Singh, Rajveer Gautam, Anupam Chandel, Shivani Sharma, Vipul Ghosh, Arijit Dey, Dhritiman Roy, Syamal Ravichandiran, V. Ghosh, Dipanjan In Silico Pharmacol Original Research Coronavirus spread is an emergency reported globally, and a specific treatment strategy for this significant health issue is not yet identified. COVID-19 is a highly contagious disease and needs to be controlled promptly as millions of deaths have been reported. Due to the absence of proficient restorative alternatives and preliminary clinical restrictions, FDA-approved medications can be a decent alternative to deal with the coronavirus malady (COVID-19). The present study aims to meet the imperative necessity of effective COVID-19 drug treatment with a computational multi-target drug repurposing approach. This study focused on screening the FDA-approved drugs derived from the fungal source and its derivatives against the SARS-CoV-2 targets. All the selected drugs showed good binding affinity towards these targets, and out of them, bromocriptine was found to be the best candidate after the screening on the COVID-19 targets. Further, bromocriptine is analyzed by molecular simulation and MM-PBSA study. These studies suggested that bromocriptine can be the best candidate for TMPRSS2, Main protease, and RdRp protein. SUPPLEMENTARY INFORMATION: The online version contains supplementary material available at 10.1007/s40203-021-00089-8. Springer Berlin Heidelberg 2021-04-04 /pmc/articles/PMC8019482/ /pubmed/33842191 http://dx.doi.org/10.1007/s40203-021-00089-8 Text en © The Author(s), under exclusive licence to Springer-Verlag GmbH Germany, part of Springer Nature 2021 |
spellingShingle | Original Research Singh, Rajveer Gautam, Anupam Chandel, Shivani Sharma, Vipul Ghosh, Arijit Dey, Dhritiman Roy, Syamal Ravichandiran, V. Ghosh, Dipanjan Computational screening of FDA approved drugs of fungal origin that may interfere with SARS-CoV-2 spike protein activation, viral RNA replication, and post‐translational modification: a multiple target approach |
title | Computational screening of FDA approved drugs of fungal origin that may interfere with SARS-CoV-2 spike protein activation, viral RNA replication, and post‐translational modification: a multiple target approach |
title_full | Computational screening of FDA approved drugs of fungal origin that may interfere with SARS-CoV-2 spike protein activation, viral RNA replication, and post‐translational modification: a multiple target approach |
title_fullStr | Computational screening of FDA approved drugs of fungal origin that may interfere with SARS-CoV-2 spike protein activation, viral RNA replication, and post‐translational modification: a multiple target approach |
title_full_unstemmed | Computational screening of FDA approved drugs of fungal origin that may interfere with SARS-CoV-2 spike protein activation, viral RNA replication, and post‐translational modification: a multiple target approach |
title_short | Computational screening of FDA approved drugs of fungal origin that may interfere with SARS-CoV-2 spike protein activation, viral RNA replication, and post‐translational modification: a multiple target approach |
title_sort | computational screening of fda approved drugs of fungal origin that may interfere with sars-cov-2 spike protein activation, viral rna replication, and post‐translational modification: a multiple target approach |
topic | Original Research |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8019482/ https://www.ncbi.nlm.nih.gov/pubmed/33842191 http://dx.doi.org/10.1007/s40203-021-00089-8 |
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