Although vaccine development is being carried out quickly, but until now, there is no effective antiviral drug for the severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) that causes COVID-19. Therefore, this study explores the possibilities offered by quercetin derivatives with glucose groups found in the okra plant as a prospective antiviral drug to fight viruses. Previous research showed that okra plants containing Quercetin derivative compounds with glucose groups are an alternative treatment for diabetes mellitus. On the one hand, patients with COVID-19 who have comorbidities, such as hypertension or diabetes mellitus, are bound to foster a more thoughtful course and movement of the illness. A total of 10 quercetin derivative compounds with glucose groups were tested through molecular docking against SARS-CoV-2 Main Protease (Mpro) using AutoDock Vina. The result of our study showed that quercetin 3-O-diglucoside had the lowest binding free energy of -9.5 kcal/mol, followed by quercetin 3-O-rutinoside, quercetin 3-galactoside were -9.1 and -8.9 kcal/mol, respectively. Both screened compounds had lower binding free energy than the positive controls, which valued -8.2 kcal/mol (Lopinavir) and -7.8 kcal/mol (Ritonavir). The potential inhibitor of SARS-CoV-2 Mpro by the three compounds from this research can be a starting point in the process of developing COVID-19 therapeutic drugs from natural compounds. However, further exploration in research is vital to examine their possible restorative use.
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27 January 2023
THE 3RD INTERNATIONAL CONFERENCE ON SCIENCE, MATHEMATICS, ENVIRONMENT, AND EDUCATION: Flexibility in Research and Innovation on Science, Mathematics, Environment, and education for sustainable development
27–28 July 2021
Surakarta, Indonesia
Research Article|
January 27 2023
Molecular docking study on COVID-19 drug activity of quercetin derivatives with glucose groups as potential main protease inhibitor
Imam Samodra;
Imam Samodra
1
Department of Chemistry, Faculty of Mathematics and Science, Sebelas Maret University
, Surakarta, Indonesia
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Fajar Rakhman Wibowo;
Fajar Rakhman Wibowo
a)
1
Department of Chemistry, Faculty of Mathematics and Science, Sebelas Maret University
, Surakarta, Indonesia
a)Corresponding author: [email protected]
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Sri Mulyani
Sri Mulyani
2
Department of Chemistry Education, Faculty of Education and Teachers Training, Sebelas Maret University
, Surakarta, Indonesia
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Imam Samodra
1
Fajar Rakhman Wibowo
1,a)
Sri Mulyani
2
1
Department of Chemistry, Faculty of Mathematics and Science, Sebelas Maret University
, Surakarta, Indonesia
2
Department of Chemistry Education, Faculty of Education and Teachers Training, Sebelas Maret University
, Surakarta, Indonesia
a)Corresponding author: [email protected]
AIP Conf. Proc. 2540, 050008 (2023)
Citation
Imam Samodra, Fajar Rakhman Wibowo, Sri Mulyani; Molecular docking study on COVID-19 drug activity of quercetin derivatives with glucose groups as potential main protease inhibitor. AIP Conf. Proc. 27 January 2023; 2540 (1): 050008. https://doi.org/10.1063/5.0105741
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