THE USE OF DOCKING IN THE SEARCH FOR SECONDARY COMPOUNDS OBTAINED FROM PASSIFLORA FOETIDA AGAINST SARS-COV-2 PROTEINS

Resumo

The objective was an in-silico approach to test some phytocomposites selected from studies described in the scientific literature using Passiflora foetida against SARS-CoV-2 proteins. Applying the three-dimensional, crystallographic, and modeled structures of the structural and non-structural proteins from SARS-CoV-2 obtained from PDB (Protein Database) and from Zhang Lab, and with the Vina AutoDock software the molecular sockets were made. The flavonoids molecules played a better role of interaction with the proteins and were      selected for docking. As results from molecular docking to check the interactions we found that the Luteolin-7-O-β-D-glucopyranoside (C₂₁H₂₀O₁₁) was the molecule that exhibits a higher energy affinity with the ExoN target, so it can be considered as a potential inhibitory molecule. Molecular dynamics studies are still required to verify the stability of this interaction.