Molecular Docking Demonstration of the Liquorice Chemical Molecules on the Protease and ACE2 of COVID-19 Virus

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Author(s): İsmail Koyuncu*, Mustafa Durgun, Nuri Yorulmaz, Sahin Toprak, Ataman Gonel, Nihayet Bayraktar, Murat Caglayan

Journal Name: Current Enzyme Inhibition


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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 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 use of Autodock 4.2 to analyse the probability of docking. Several compounds that extracted from the root of the licorice plant (glycyrrhizic acid, glabridin, 6-azauridine, pyrazofurin and mycophenolic acid) was docked COVID-19 Mpro and docking results were analysed by Autodock 4.2 and Biovia Discovery Studio Visualizer 2020. The evaluation 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 to have.

Conclusion: These results suggests that Glabridin appeared to have the best potential to act as a COVID-19 Mpro inhibitors. However, further research is necessary to investigate their potential medicinal use.

Keywords: Coronavirus, Glycyrrhiza glabra, Molecular docking, GlabridinCoronavirus, Glycyrrhiza glabra, Molecular docking, Glabridin

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Article Details

(E-pub Ahead of Print)
DOI: 10.2174/1573408016999201228193118
Price: $95

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