Antiviral Activities of Compounds Derived from Medicinal Plants against SARS-CoV-2 Based on Molecular Docking of Proteases
Date
2024-07-30
Authors
CHEBAIBI, Mohamed
MSSILLOU, Ibrahim
Aimad, Allali
bourhia, mohammed
Bousta, Dalila
Gonçalves, Rene
Hoummani, Hasnae
Aboul-Soud, Mourad
Augustyniak, Maria
Giesy, John
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Fez Multidisciplinary
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Article
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Abstract
This work aimed to evaluate the inhibitory effect of the main polyphenols and flavonoids of Syzygium aromaticum and Citrus limon as well as the main organosulfur compounds of Allium sativum against SARS-CoV-2 6LU7 and 6Y2E proteases using in silico molecular docking analysis. Structures of 34 natural products found in three medicinal plants were docked to these two critical proteins. For 6LU7 protease, 24 compounds exhibited binding affinities greater than or equal to -6 Kcal/mol. While, for 6Y2E protease, 6 compounds exhibited binding affinities greater than or equal to -6 Kcal/mol. Molecules with a maximum binding affinity equal to -8.4 kcal/mol show good hydrogen bonds with the two proteases under investigation, 6LU7 and 6Y2E. Diosmin, ellagic acid, narirutin, neoeriocitrin, and neohesperidin were suggested as inhibitors of SARS-COV-2. These compounds might be used therapeutically as complementary medicines and/or to conceptualize new drugs against COVID-19.
Description
The version of record of this article, first published in the Journal of Biology and Biomedical Research, is available online at Publisher’s website: https://doi.org/10.69998/j2br1
Keywords
COVID-19, 6LU7 protease, 6Y2E protease, computational virtual screening, MD simulation
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DOI
10.69998/j2br1