Preprint Article Version 1 Preserved in Portico This version is not peer-reviewed

Potential Inhibitor of COVID-19 Main Protease (Mpro) From Several Medicinal Plant Compounds by Molecular Docking Study

Version 1 : Received: 12 March 2020 / Approved: 13 March 2020 / Online: 13 March 2020 (03:19:02 CET)



How to cite: Khaerunnisa, S.; Kurniawan, H.; Awaluddin, R.; Suhartati, S.; Soetjipto, S. Potential Inhibitor of COVID-19 Main Protease (Mpro) From Several Medicinal Plant Compounds by Molecular Docking Study. Preprints 2020, 2020030226 (doi: 10.20944/preprints202003.0226.v1). Khaerunnisa, S.; Kurniawan, H.; Awaluddin, R.; Suhartati, S.; Soetjipto, S. Potential Inhibitor of COVID-19 Main Protease (Mpro) From Several Medicinal Plant Compounds by Molecular Docking Study. Preprints 2020, 2020030226 (doi: 10.20944/preprints202003.0226.v1). Copy

Cite as: Khaerunnisa, S.; Kurniawan, H.; Awaluddin, R.; Suhartati, S.; Soetjipto, S. Potential Inhibitor of COVID-19 Main Protease (Mpro) From Several Medicinal Plant Compounds by Molecular Docking Study. Preprints 2020, 2020030226 (doi: 10.20944/preprints202003.0226.v1). Khaerunnisa, S.; Kurniawan, H.; Awaluddin, R.; Suhartati, S.; Soetjipto, S. Potential Inhibitor of COVID-19 Main Protease (Mpro) From Several Medicinal Plant Compounds by Molecular Docking Study. Preprints 2020, 2020030226 (doi: 10.20944/preprints202003.0226.v1). Copy CANCEL COPY CITATION DETAILS

Abstract

COVID-19, a new strain of c oronavirus (CoV ), was identified in Wuhan, China , in 2019. No specific therapies are available and investigations regarding COVID-19 treatment are lacking. Liu et al . (2020) successfully crystalli s ed the COVID-19 main protease (M p ro ), which is a potential drug target . The present study aimed to assess bioactive compounds found in medicinal plant s as potential COVID-19 Mpro inhibitors, using a molecular docking study. Molecular docking was performed using Autodock 4.2 , with the Lamarckian Genetic Algorithm , to analy s e the probability of docking. COVID-19 M p ro was docked with several compounds , and docking was analy sed by Autodock 4.2, Pymol version 1.7.4.5 Edu , and Biovia Discovery Studio 4.5. Nelfinavir and lopinavir were used as standards for comparison. The binding energ ies obtained from the docking of 6LU7 with n ative ligand, nelfinavir, lopinavir, kaempferol, quercetin, luteolin -7-glucoside, demethoxycurcumin, naringenin, apigenin -7-glucoside, oleuropein, curcumin, catechin, epicatechin -gallate , zingerol, gingerol, and allicin were -8 . 37, -10 . 72, -9 . 41, -8.58, -8.47, -8 . 17, -7 . 99, -7.89, -7 . 83, -7 . 31, -7 . 05, -7 . 24, -6 . 67, -5 . 40, -5 . 38, and -4 . 03 kcal/mol, respectively. Therefore, nelfinavir and lopinavir may represent potential treatment options, and kaempferol, quercetin, luteolin -7-glucoside, demethoxycurcumin, naringenin, apigenin -7-glucoside, oleuropein, curcumin, catechin, and epicatechin -gallate appeared to have the best potential to act as COVID-19 Mpro inhibitors . However, further research is necessary to investigate the ir potential medicinal use .

Subject Areas

COVID-2019; Mpro; 6LU7; medicinal plant compounds; docking

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.

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