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Computational modeling predicts potential effects of the herbal infusion "horchata" against COVID-19.

ABSTRACT: 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 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.

SUBMITTER: Tejera E

PROVIDER: S-EPMC8314115 | biostudies-literature |

REPOSITORIES: biostudies-literature

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Project description:With the recent licensure of mRNA vaccines against COVID-19 in the 5- to 11-year-old age group, the public health impact of a childhood immunization campaign is of interest. Using a mathematical epidemiological model, we project that childhood vaccination carries minimal risk and yields modest public health benefits. These include large relative reductions in child morbidity and mortality, although the absolute reduction is small because these events are rare. Furthermore, the model predicts "altruistic" absolute reductions in adult cases, hospitalizations, and mortality. However, vaccinating children to benefit adults should be considered from an ethical as well as a public health perspective. From a global health perspective, an additional ethical consideration is the justice of giving priority to children in high-income settings at low risk of severe disease while vaccines have not been made available to vulnerable adults in low-income settings. IMPORTANCE Countries have recently begun implementation of childhood vaccination against SARS-CoV-2 with the Pfizer/BioNTech mRNA vaccine in children 5 to 11 years of age. Because SARS-CoV-2 disease severity is remarkably age dependent, vaccinating children may have modest public health benefits, relative to the unequivocal benefit of vaccinating vulnerable older adults. Furthermore, vaccinating children to "altruistically" increase herd immunity should be considered from an ethical as well as a public health perspective. An additional question is related to global social justice: should priority be given to vaccinating children in high-income settings while older adult populations in low-resource settings have limited access to vaccine? To address the risks and benefits of childhood vaccination, we provide a balanced commentary, supported by a mathematical epidemiological model, using Australia and Alberta, Canada, as case studies. We give highlights of the modeling findings in the commentary and include details in the supplemental materials for interested readers.

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Computational modeling predicts potential effects of the herbal infusion "horchata" against COVID-19.

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