Preprint Article Version 1 Preserved in Portico This version is not peer-reviewed

Identification of Potent COVID-19 Main Protease (Mpro) Inhibitors from Natural Polyphenols: An in Silico Strategy Unveils a Hope against CORONA

Version 1 : Received: 21 March 2020 / Approved: 23 March 2020 / Online: 23 March 2020 (04:30:47 CET)



How to cite: Adem, S.; Eyupoglu, V.; Sarfraz, I.; Rasul, A.; Ali, M. Identification of Potent COVID-19 Main Protease (Mpro) Inhibitors from Natural Polyphenols: An in Silico Strategy Unveils a Hope against CORONA. Preprints 2020, 2020030333 (doi: 10.20944/preprints202003.0333.v1). Adem, S.; Eyupoglu, V.; Sarfraz, I.; Rasul, A.; Ali, M. Identification of Potent COVID-19 Main Protease (Mpro) Inhibitors from Natural Polyphenols: An in Silico Strategy Unveils a Hope against CORONA. Preprints 2020, 2020030333 (doi: 10.20944/preprints202003.0333.v1). Copy

Cite as: Adem, S.; Eyupoglu, V.; Sarfraz, I.; Rasul, A.; Ali, M. Identification of Potent COVID-19 Main Protease (Mpro) Inhibitors from Natural Polyphenols: An in Silico Strategy Unveils a Hope against CORONA. Preprints 2020, 2020030333 (doi: 10.20944/preprints202003.0333.v1). Adem, S.; Eyupoglu, V.; Sarfraz, I.; Rasul, A.; Ali, M. Identification of Potent COVID-19 Main Protease (Mpro) Inhibitors from Natural Polyphenols: An in Silico Strategy Unveils a Hope against CORONA. Preprints 2020, 2020030333 (doi: 10.20944/preprints202003.0333.v1). Copy CANCEL COPY CITATION DETAILS

Abstract

COVID-19, a rapidly spreading new strain of coronavirus, has affected more than 150 countries and received worldwide attention. The lack of efficacious drugs or vaccines against SARS-CoV-2 has further worsened the situation. Thus, there is an urgent need to boost up research for the development of effective therapeutics and affordable diagnostic against COVID-19. The crystallized form of SARS-CoV-2 main protease (Mpro) was demonstrated by a Chinese researcher Liu et al. (2020) which is a novel therapeutic drug target. This study was conducted to evaluate the efficacy of medicinal plant-based bioactive compounds against COVID-19 Mpro by molecular docking study. Molecular docking investigations were performed by using Molegro Virtual Docker 7 to analyze the inhibition probability of these compounds against COVID-19. COVID-19 Mpro was docked with 80 flavonoid compounds and the binding energies were obtained from the docking of (PDB ID: 6LU7: Resolution 2.16 Å) with the native ligand. According to obtained results, hesperidin, rutin, diosmin, apiin, diacetylcurcumin, (E)-1-(2-Hydroxy-4-methoxyphenyl)-3-[3-[(E)-3-(2-hydroxy-4- methoxyphenyl)-3-oxoprop-1-enyl]phenyl]prop-2-en-1-one, and beta,beta'-(4-Methoxy-1,3- phenylene)bis(2'-hydroxy-4',6'-dimethoxyacrylophenone have been found as more effective on COVID-19 than nelfinavir. So, this study will pave a way for doing advanced experimental research to evaluate the real medicinal potential of these compounds to cure COVID-19.

Subject Areas

COVID-19; SARS-CoV-2; molecular docking; flavonoids

Copyright: This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.

Comments (1)

We encourage comments and feedback from a broad range of readers. See criteria for comments and our diversity statement.