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Computational modeling predicts potential effects of the herbal infusion “horchata” against COVID-19

Bioactive plant-derived molecules have emerged as therapeutic alternatives in the fight against the COVID-19 pandemic. In this investigation, principal bioactive compounds of the herbal infusion “horchata” from Ecuador were studied as potential novel inhibitors of the SARS-CoV-2 virus. The chemical...

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Autores principales: Tejera, Eduardo, Pérez-Castillo, Yunierkis, Toscano, Gisselle, Noboa, Ana Lucía, Ochoa-Herrera, Valeria, Giampieri, Francesca, Álvarez-Suarez, José M.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Elsevier Ltd. 2022
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8314115/
https://www.ncbi.nlm.nih.gov/pubmed/34311241
http://dx.doi.org/10.1016/j.foodchem.2021.130589
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author Tejera, Eduardo
Pérez-Castillo, Yunierkis
Toscano, Gisselle
Noboa, Ana Lucía
Ochoa-Herrera, Valeria
Giampieri, Francesca
Álvarez-Suarez, José M.
author_facet Tejera, Eduardo
Pérez-Castillo, Yunierkis
Toscano, Gisselle
Noboa, Ana Lucía
Ochoa-Herrera, Valeria
Giampieri, Francesca
Álvarez-Suarez, José M.
author_sort Tejera, Eduardo
collection PubMed
description Bioactive plant-derived molecules have emerged as therapeutic alternatives in the fight against the COVID-19 pandemic. In this investigation, principal bioactive compounds of the herbal infusion “horchata” from Ecuador were studied as potential novel inhibitors of the SARS-CoV-2 virus. The chemical composition of horchata was determined through a HPLC-DAD/ESI-MS(n) and GC–MS analysis while the inhibitory potential of the compounds on SARS-CoV-2 was determined by a computational prediction using various strategies, such as molecular docking and molecular dynamics simulations. Up to 51 different compounds were identified. The computational analysis of predicted targets reveals the compounds’ possible anti-inflammatory (no steroidal) and antioxidant effects. Three compounds were identified as candidates for M(pro) inhibition: benzoic acid, 2-(ethylthio)-ethyl ester, l-Leucine-N-isobutoxycarbonyl-N-methyl-heptyl and isorhamnetin and for PL(pro): isorhamnetin-3-O-(6-Orhamnosyl-galactoside), dihydroxy-methoxyflavanone and dihydroxyphenyl)-5-hydroxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid. Our results suggest the potential of Ecuadorian horchata infusion as a starting scaffold for the development of new inhibitors of the SARS-CoV-2 M(pro) and PL(pro) enzymes.
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spelling pubmed-83141152021-07-27 Computational modeling predicts potential effects of the herbal infusion “horchata” against COVID-19 Tejera, Eduardo Pérez-Castillo, Yunierkis Toscano, Gisselle Noboa, Ana Lucía Ochoa-Herrera, Valeria Giampieri, Francesca Álvarez-Suarez, José M. Food Chem Article Bioactive plant-derived molecules have emerged as therapeutic alternatives in the fight against the COVID-19 pandemic. In this investigation, principal bioactive compounds of the herbal infusion “horchata” from Ecuador were studied as potential novel inhibitors of the SARS-CoV-2 virus. The chemical composition of horchata was determined through a HPLC-DAD/ESI-MS(n) and GC–MS analysis while the inhibitory potential of the compounds on SARS-CoV-2 was determined by a computational prediction using various strategies, such as molecular docking and molecular dynamics simulations. Up to 51 different compounds were identified. The computational analysis of predicted targets reveals the compounds’ possible anti-inflammatory (no steroidal) and antioxidant effects. Three compounds were identified as candidates for M(pro) inhibition: benzoic acid, 2-(ethylthio)-ethyl ester, l-Leucine-N-isobutoxycarbonyl-N-methyl-heptyl and isorhamnetin and for PL(pro): isorhamnetin-3-O-(6-Orhamnosyl-galactoside), dihydroxy-methoxyflavanone and dihydroxyphenyl)-5-hydroxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid. Our results suggest the potential of Ecuadorian horchata infusion as a starting scaffold for the development of new inhibitors of the SARS-CoV-2 M(pro) and PL(pro) enzymes. Elsevier Ltd. 2022-01-01 2021-07-14 /pmc/articles/PMC8314115/ /pubmed/34311241 http://dx.doi.org/10.1016/j.foodchem.2021.130589 Text en © 2021 Elsevier Ltd. All rights reserved. Since January 2020 Elsevier has created a COVID-19 resource centre with free information in English and Mandarin on the novel coronavirus COVID-19. The COVID-19 resource centre is hosted on Elsevier Connect, the company's public news and information website. Elsevier hereby grants permission to make all its COVID-19-related research that is available on the COVID-19 resource centre - including this research content - immediately available in PubMed Central and other publicly funded repositories, such as the WHO COVID database with rights for unrestricted research re-use and analyses in any form or by any means with acknowledgement of the original source. These permissions are granted for free by Elsevier for as long as the COVID-19 resource centre remains active.
spellingShingle Article
Tejera, Eduardo
Pérez-Castillo, Yunierkis
Toscano, Gisselle
Noboa, Ana Lucía
Ochoa-Herrera, Valeria
Giampieri, Francesca
Álvarez-Suarez, José M.
Computational modeling predicts potential effects of the herbal infusion “horchata” against COVID-19
title Computational modeling predicts potential effects of the herbal infusion “horchata” against COVID-19
title_full Computational modeling predicts potential effects of the herbal infusion “horchata” against COVID-19
title_fullStr Computational modeling predicts potential effects of the herbal infusion “horchata” against COVID-19
title_full_unstemmed Computational modeling predicts potential effects of the herbal infusion “horchata” against COVID-19
title_short Computational modeling predicts potential effects of the herbal infusion “horchata” against COVID-19
title_sort computational modeling predicts potential effects of the herbal infusion “horchata” against covid-19
topic Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8314115/
https://www.ncbi.nlm.nih.gov/pubmed/34311241
http://dx.doi.org/10.1016/j.foodchem.2021.130589
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