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 iden

SUBMITTER: Tejera E 

PROVIDER: S-EPMC8314115 | biostudies-literature | 2022 Jan

REPOSITORIES: biostudies-literature