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

•Up to 51 different compounds were identified in the horchata infusion.•The infusion is predicted to have anti-inflammatory and antioxidant effects.•Horchata contains potential inhibitors of the SARS-CoV-2 Mpro and PLpro enzymes. Bioactive plant-derived molecules have emerged as therapeutic alternat...

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Bibliographic Details
Published in:Food chemistry 2022-01, Vol.366, p.130589-130589, Article 130589
Main Authors: Tejera, Eduardo, Pérez-Castillo, Yunierkis, Toscano, Gisselle, Noboa, Ana Lucía, Ochoa-Herrera, Valeria, Giampieri, Francesca, Álvarez-Suarez, José M.
Format: Article
Language:English
Subjects:
COVID-19
Docking
Gene ontology
Herbal infusion
Horchata infusion
Humans
Molecular Docking Simulation
Molecular dynamics
Molecular Dynamics Simulation
Pandemics
Protease Inhibitors
SARS-CoV-2
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Summary:•Up to 51 different compounds were identified in the horchata infusion.•The infusion is predicted to have anti-inflammatory and antioxidant effects.•Horchata contains potential inhibitors of the SARS-CoV-2 Mpro and PLpro enzymes. 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-MSn 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 Mpro inhibition: benzoic acid, 2-(ethylthio)-ethyl ester, l-Leucine-N-isobutoxycarbonyl-N-methyl-heptyl and isorhamnetin and for PLpro: 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 Mpro and PLpro enzymes.
ISSN:0308-8146
1873-7072
DOI:10.1016/j.foodchem.2021.130589