Antiviral Activities of Compounds Derived from Medicinal Plants against SARS-CoV-2 Based on Molecular Docking of Proteases

Mohamed Chebaibi; Ibrahim Mssillou; Aimad Allali; Mohammed Bourhia; Dalila Bousta; Rene Francisco Boschi Gonçalves; Hasnae Hoummani; Mourad A. M.  Aboul-Soud; Maria Augustyniak; John P.  Giesy; Sanae Achour

doi:10.69998/j2br1

Authors

Mohamed Chebaibi Ministry of Health and Social Protection, Higher Institute of Nursing Professions and Health Techniques, Fez, Morocco Author https://orcid.org/0000-0001-6614-9594
Ibrahim Mssillou Laboratory of Natural Substances, Pharmacology, Environment, Modeling, Health & Quality of Life (SNAMOPEQ), Faculty of Sciences Dhar El Mahraz, Sidi Mohamed Ben Abdellah University, Fez 30000, Morocco Author https://orcid.org/0000-0002-8846-6299
Aimad Allali Ministry of Health and Social Protection, Higher Institute of Nursing Professions and Health Techniques, Fez, Taza annex, Morocco Author
Mohammed Bourhia Department of Chemistry and Biochemistry, Faculty of Medicine and Pharmacy, Ibn Zohr University, Laayoune, Morocco Author
Dalila Bousta Laboratory of Neuroendocrinology and Nutritional and Climatic Environment, FSDM, University of Sidi Mohamed Ben Abdellah, Fez, Morocco Author
Rene Francisco Boschi Gonçalves Aeronautics Institute of Technology Praça Marechal Eduardo Gomes, 50 São José dos Campos/SP Brazil Zip Code: 12228-900 Author
Hasnae Hoummani Biomedical and Translational Research Laboratory, Faculty of Medicine and Pharmacy of the Fez, University of Sidi Mohamed Ben Abdellah, Fez 30000, Morocco Author
Mourad A. M. Aboul-Soud Department of Clinical Laboratory Sciences, College of Applied Medical Sciences, King Saud University, P.O. Box 10219, Riyadh 11433, Saudi Arabia. Author
Maria Augustyniak Institute of Biology, Biotechnology and Environmental Protection, Faculty of Natural Sciences, University of Silesia in Katowice, Bankowa 9, 40-007 Katowice, Poland Author
John P. Giesy Toxicology Centre, University of Saskatchewan, Saskatoon, SK S7N 5B3, Canada Author
Sanae Achour Biomedical and Translational Research Laboratory, Faculty of Medicine and Pharmacy of the Fez, University of Sidi Mohamed Ben Abdellah, Fez 30000, Morocco Author

DOI:

https://doi.org/10.69998/j2br1

Keywords:

COVID-19, 6LU7 protease, 6Y2E protease, computational virtual screening, MD simulation

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.