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Phenylethanoid glycosides as a possible COVID-19 protease inhibitor: a virtual screening approach
From the beginning of pandemic, more than 240 million people have been infected with a death rate higher than 2%. Indeed, the current exit strategy involving the spreading of vaccines must be combined with progress in effective treatment development. This scenario is sadly supported by the vaccine’s...
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/PMC8565174/ https://www.ncbi.nlm.nih.gov/pubmed/34731296 http://dx.doi.org/10.1007/s00894-021-04963-2 |
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author | Bernardi, Mario Ghaani, Mohammad Reza Bayazeid, Omer |
author_facet | Bernardi, Mario Ghaani, Mohammad Reza Bayazeid, Omer |
author_sort | Bernardi, Mario |
collection | PubMed |
description | From the beginning of pandemic, more than 240 million people have been infected with a death rate higher than 2%. Indeed, the current exit strategy involving the spreading of vaccines must be combined with progress in effective treatment development. This scenario is sadly supported by the vaccine’s immune activation time and the inequalities in the global immunization schedule. Bringing the crises under control means providing the world population with accessible and impactful new therapeutics. We screened a natural product library that contains a unique collection of 2370 natural products into the binding site of the severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) main protease (M(pro)). According to the docking score and to the interaction at the active site, three phenylethanoid glycosides (forsythiaside A, isoacteoside, and verbascoside) were selected. In order to provide better insight into the atomistic interaction and test the impact of the three selected compounds at the binding site, we resorted to a half microsecond-long molecular dynamics simulation. As a result, we are showing that forsythiaside A is the most stable molecule and it is likely to possess the highest inhibitory effect against SARS-CoV-2 M(pro). Phenylethanoid glycosides also have been reported to have both protease and kinase activity. This kinase inhibitory activity is very beneficial in fighting viruses inside the body as kinases are required for viral entry, metabolism, and/or reproduction. The dual activity (kinase/protease) of phenylethanoid glycosides makes them very promising anit-COVID-19 agents. SUPPLEMENTARY INFORMATION: The online version contains supplementary material available at 10.1007/s00894-021-04963-2. |
format | Online Article Text |
id | pubmed-8565174 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2021 |
publisher | Springer Berlin Heidelberg |
record_format | MEDLINE/PubMed |
spelling | pubmed-85651742021-11-04 Phenylethanoid glycosides as a possible COVID-19 protease inhibitor: a virtual screening approach Bernardi, Mario Ghaani, Mohammad Reza Bayazeid, Omer J Mol Model Original Paper From the beginning of pandemic, more than 240 million people have been infected with a death rate higher than 2%. Indeed, the current exit strategy involving the spreading of vaccines must be combined with progress in effective treatment development. This scenario is sadly supported by the vaccine’s immune activation time and the inequalities in the global immunization schedule. Bringing the crises under control means providing the world population with accessible and impactful new therapeutics. We screened a natural product library that contains a unique collection of 2370 natural products into the binding site of the severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) main protease (M(pro)). According to the docking score and to the interaction at the active site, three phenylethanoid glycosides (forsythiaside A, isoacteoside, and verbascoside) were selected. In order to provide better insight into the atomistic interaction and test the impact of the three selected compounds at the binding site, we resorted to a half microsecond-long molecular dynamics simulation. As a result, we are showing that forsythiaside A is the most stable molecule and it is likely to possess the highest inhibitory effect against SARS-CoV-2 M(pro). Phenylethanoid glycosides also have been reported to have both protease and kinase activity. This kinase inhibitory activity is very beneficial in fighting viruses inside the body as kinases are required for viral entry, metabolism, and/or reproduction. The dual activity (kinase/protease) of phenylethanoid glycosides makes them very promising anit-COVID-19 agents. SUPPLEMENTARY INFORMATION: The online version contains supplementary material available at 10.1007/s00894-021-04963-2. Springer Berlin Heidelberg 2021-11-03 2021 /pmc/articles/PMC8565174/ /pubmed/34731296 http://dx.doi.org/10.1007/s00894-021-04963-2 Text en © The Author(s), under exclusive licence to Springer-Verlag GmbH Germany, part of Springer Nature 2021 This article is made available via the PMC Open Access Subset for unrestricted research re-use and secondary analysis in any form or by any means with acknowledgement of the original source. These permissions are granted for the duration of the World Health Organization (WHO) declaration of COVID-19 as a global pandemic. |
spellingShingle | Original Paper Bernardi, Mario Ghaani, Mohammad Reza Bayazeid, Omer Phenylethanoid glycosides as a possible COVID-19 protease inhibitor: a virtual screening approach |
title | Phenylethanoid glycosides as a possible COVID-19 protease inhibitor: a virtual screening approach |
title_full | Phenylethanoid glycosides as a possible COVID-19 protease inhibitor: a virtual screening approach |
title_fullStr | Phenylethanoid glycosides as a possible COVID-19 protease inhibitor: a virtual screening approach |
title_full_unstemmed | Phenylethanoid glycosides as a possible COVID-19 protease inhibitor: a virtual screening approach |
title_short | Phenylethanoid glycosides as a possible COVID-19 protease inhibitor: a virtual screening approach |
title_sort | phenylethanoid glycosides as a possible covid-19 protease inhibitor: a virtual screening approach |
topic | Original Paper |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8565174/ https://www.ncbi.nlm.nih.gov/pubmed/34731296 http://dx.doi.org/10.1007/s00894-021-04963-2 |
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