Molecular docking demonstration of the liquorice chemical molecules on the protease and ace2 of covid-19 virus

ABSTRACT

Background: COVID-19 has spread rapidly in many countries of the world and poses a serious threat to global public health, yet no specific drug has been identified or currently available for its treatment. Since it may take years to design a drug for its treatment, the shortest and most effective way now is to screen the available drugs or active substances by molecular docking methods. Objective: The aim of this study is to investigate the potential for use in COVID-19 treatment by investigating the inhibitory effects of Glycyrrhiza glabra, main active ingredients on COVID-19, main protease (SARS-CoV-2,), SARS-CoV-2-ACE2 Complex and ACE-2 by molecular docking method, which are known to have antiviral effects on SARS-CoV. Material and Methods: Molecular docking was performed by using Autodock 4.2 to analyse the proba-bility of docking. Several compounds extracted from the root of the licorice plant (glycyrrhizic acid, glabridin, 6-azauridine, pyrazofurin and mycophenolic acid) were docked to inhibit COVID-19 Mpro and docking results were analysed by Autodock 4.2 and Biovia Discovery Studio Visualizer 2020. The evalu-ation was based on the docking score (binding energies) calculated by Autodock 4.2. Nelfinavir was used as standards for comparison. Results: As a result of the study, the compounds of Glabridin in COVID-19 main protease (6LU7), ACE-2 (1R4L) and SARS-CoV-2,-ACE2 Complex (6LZG) have very low binding energy (-8.75 to-7.64) and low potential to inhibition constant has been found. Conclusion: These results suggest that Glabridin appeared to have the best potential to act as a COVID-19 Mpro inhibitor. However, further research is necessary to investigate their potential medicinal use.