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Computational modeling pbkp_redicts 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 pbkp_rediction using various strategies, such as molecular docking and molecular dynamics simulations. Up to 51 different compounds were identified. The computational analysis of pbkp_redicted 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.