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Deciphering the Potential of Pre and Pro-Vitamin D of Mushrooms against Mpro and PLpro Proteases of COVID-19: An In Silico Approach
Vitamin D’s role in combating the SARS-CoV-2 (severe acute respiratory syndrome coronavirus 2), the virus causing COVID-19, has been established in unveiling viable inhibitors of COVID-19. The current study investigated the role of pre and pro-vitamin D bioactives from edible mushrooms against Mpro...
Autores principales: | , , , , , , , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
MDPI
2022
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9458008/ https://www.ncbi.nlm.nih.gov/pubmed/36080385 http://dx.doi.org/10.3390/molecules27175620 |
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author | Tiwari, Abhay Singh, Garima Choudhir, Gourav Motiwale, Mohit Joshi, Nidhi Sharma, Vasudha Srivastava, Rupesh K. Sharma, Satyawati Tutone, Marco Singour, Pradeep Kumar |
author_facet | Tiwari, Abhay Singh, Garima Choudhir, Gourav Motiwale, Mohit Joshi, Nidhi Sharma, Vasudha Srivastava, Rupesh K. Sharma, Satyawati Tutone, Marco Singour, Pradeep Kumar |
author_sort | Tiwari, Abhay |
collection | PubMed |
description | Vitamin D’s role in combating the SARS-CoV-2 (severe acute respiratory syndrome coronavirus 2), the virus causing COVID-19, has been established in unveiling viable inhibitors of COVID-19. The current study investigated the role of pre and pro-vitamin D bioactives from edible mushrooms against Mpro and PLpro proteases of SARS-CoV-2 by computational experiments. The bioactives of mushrooms, specifically ergosterol (provitamin D(2)), 7-dehydrocholesterol (provitamin-D(3)), 22,23-dihydroergocalciferol (provitamin-D(4)), cholecalciferol (vitamin-D(3)), and ergocalciferol (vitamin D(2)) were screened against Mpro and PLpro. Molecular docking analyses of the generated bioactive protease complexes unravelled the differential docking energies, which ranged from −7.5 kcal/mol to −4.5 kcal/mol. Ergosterol exhibited the lowest binding energy (−7.5 kcal/mol) against Mpro and PLpro (−5.9 kcal/mol). The Molecular Mechanics Poisson–Boltzmann Surface Area (MMPBSA) and MD simulation analyses indicated that the generated complexes were stable, thus affirming the putative binding of the bioactives to viral proteases. Considering the pivotal role of vitamin D bioactives, their direct interactions against SARS-CoV-2 proteases highlight the promising role of bioactives present in mushrooms as potent nutraceuticals against COVID-19. |
format | Online Article Text |
id | pubmed-9458008 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2022 |
publisher | MDPI |
record_format | MEDLINE/PubMed |
spelling | pubmed-94580082022-09-09 Deciphering the Potential of Pre and Pro-Vitamin D of Mushrooms against Mpro and PLpro Proteases of COVID-19: An In Silico Approach Tiwari, Abhay Singh, Garima Choudhir, Gourav Motiwale, Mohit Joshi, Nidhi Sharma, Vasudha Srivastava, Rupesh K. Sharma, Satyawati Tutone, Marco Singour, Pradeep Kumar Molecules Article Vitamin D’s role in combating the SARS-CoV-2 (severe acute respiratory syndrome coronavirus 2), the virus causing COVID-19, has been established in unveiling viable inhibitors of COVID-19. The current study investigated the role of pre and pro-vitamin D bioactives from edible mushrooms against Mpro and PLpro proteases of SARS-CoV-2 by computational experiments. The bioactives of mushrooms, specifically ergosterol (provitamin D(2)), 7-dehydrocholesterol (provitamin-D(3)), 22,23-dihydroergocalciferol (provitamin-D(4)), cholecalciferol (vitamin-D(3)), and ergocalciferol (vitamin D(2)) were screened against Mpro and PLpro. Molecular docking analyses of the generated bioactive protease complexes unravelled the differential docking energies, which ranged from −7.5 kcal/mol to −4.5 kcal/mol. Ergosterol exhibited the lowest binding energy (−7.5 kcal/mol) against Mpro and PLpro (−5.9 kcal/mol). The Molecular Mechanics Poisson–Boltzmann Surface Area (MMPBSA) and MD simulation analyses indicated that the generated complexes were stable, thus affirming the putative binding of the bioactives to viral proteases. Considering the pivotal role of vitamin D bioactives, their direct interactions against SARS-CoV-2 proteases highlight the promising role of bioactives present in mushrooms as potent nutraceuticals against COVID-19. MDPI 2022-08-31 /pmc/articles/PMC9458008/ /pubmed/36080385 http://dx.doi.org/10.3390/molecules27175620 Text en © 2022 by the authors. https://creativecommons.org/licenses/by/4.0/Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (https://creativecommons.org/licenses/by/4.0/). |
spellingShingle | Article Tiwari, Abhay Singh, Garima Choudhir, Gourav Motiwale, Mohit Joshi, Nidhi Sharma, Vasudha Srivastava, Rupesh K. Sharma, Satyawati Tutone, Marco Singour, Pradeep Kumar Deciphering the Potential of Pre and Pro-Vitamin D of Mushrooms against Mpro and PLpro Proteases of COVID-19: An In Silico Approach |
title | Deciphering the Potential of Pre and Pro-Vitamin D of Mushrooms against Mpro and PLpro Proteases of COVID-19: An In Silico Approach |
title_full | Deciphering the Potential of Pre and Pro-Vitamin D of Mushrooms against Mpro and PLpro Proteases of COVID-19: An In Silico Approach |
title_fullStr | Deciphering the Potential of Pre and Pro-Vitamin D of Mushrooms against Mpro and PLpro Proteases of COVID-19: An In Silico Approach |
title_full_unstemmed | Deciphering the Potential of Pre and Pro-Vitamin D of Mushrooms against Mpro and PLpro Proteases of COVID-19: An In Silico Approach |
title_short | Deciphering the Potential of Pre and Pro-Vitamin D of Mushrooms against Mpro and PLpro Proteases of COVID-19: An In Silico Approach |
title_sort | deciphering the potential of pre and pro-vitamin d of mushrooms against mpro and plpro proteases of covid-19: an in silico approach |
topic | Article |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9458008/ https://www.ncbi.nlm.nih.gov/pubmed/36080385 http://dx.doi.org/10.3390/molecules27175620 |
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