Molecular docking analysis of selected plant-based compounds for inhibition of SARS CoV 2 main protease

Abstract

The novel coronavirus is the pandemic of the 21st century, infects the lungs and causes the severe acute respiratory syndrome. It spreads quickly through any near contact with an infected person or surface. The aim of this work is to inhibit three protease: 5RUD, 5RUN and 5RUE by essential oils in silico. Using molecular docking, byAutodock4 programs, to understand the inhibition mechanism and the involved interactions inside the active site we used discovery studio for the results treatment, the minimum energy value was used to validate the docking results. The obtained results show that the Ligustillid, the α-Terpineol, the Cedrol, the Eugenol, the α-Cadinol ,the β-Eudesmol best inhibitors to proteases covid-19.