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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...

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Autores principales: Tiwari, Abhay, Singh, Garima, Choudhir, Gourav, Motiwale, Mohit, Joshi, Nidhi, Sharma, Vasudha, Srivastava, Rupesh K., Sharma, Satyawati, Tutone, Marco, Singour, Pradeep Kumar
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2022
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.
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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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