Abstract

CARDENAS-HERNANDEZ, E. et al. Evaluation of bioactive compounds from medicinal plants used in Mexico, to predict potential SARS-CoV-2 inhibitors: Analysis between two molecular docking servers. Revista bio ciencias [online]. 2023, vol.10, e1395.  Epub Feb 22, 2024. ISSN 2007-3380.  https://doi.org/10.15741/revbio.10.e1395.

Plants traditionally used for medicinal use could be an alternative against SARS-CoV-2. In this study, the binding energy of 10 bioactive compounds of plants used in Mexico against COVID-19 was evaluated by molecular docking with two online servers: COVID-19 Docking Server and DockThor. Remdesivir was used as a control. The results showed that Cypellocarpin B, Cypellocarpin C, Luteolin 7-glucoside, and Syringetin glucopyranoside showed the highest binding energy towards Mpro and RdRp proteins with respect to Remdesivir. The comparison of molecular docking servers showed differences in the docking motors and proteins available on each server. The bioactive compounds evaluated can act as potential inhibitors against Mpro and RdRp proteins of COVID-19, according to in silico molecular docking.

Keywords : compounds; Molecular docking; DockThor; COVID-19; SARS-CoV-2.