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El-Demerdash, Amr 
ORCID: https://orcid.org/0000-0001-6459-2955, Hassan, Afnan, El-Aziz, Tarek Mohamed Abd, Stockand, James D. and Arafa, Reem K.
(2021)
Marine brominated tyrosine alkaloids as promising inhibitors of SARS-CoV-2.
Molecules, 26 (20).
ISSN 1420-3049
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Abstract
There have been more than 150 million confirmed cases of SARS-CoV-2 since the beginning of the pandemic in 2019. By June 2021, the mortality from such infections approached 3.9 million people. Despite the availability of a number of vaccines which provide protection against this virus, the evolution of new viral variants, inconsistent availability of the vaccine around the world, and vaccine hesitancy, in some countries, makes it unreasonable to rely on mass vaccination alone to combat this pandemic. Consequently, much effort is directed to identifying potential antiviral treatments. Marine brominated tyrosine alkaloids are recognized to have antiviral potential. We test here the antiviral capacity of fourteen marine brominated tyrosine alkaloids against five different target proteins from SARS-CoV-2, including main protease (Mpro) (PDB ID: 6lu7), spike glycoprotein (PDB ID: 6VYB), nucleocapsid phosphoprotein (PDB ID: 6VYO), membrane glycoprotein (PDB ID: 6M17), and non-structural protein 10 (nsp10) (PDB ID: 6W4H). These marine alkaloids, particularly the hexabrominated compound, fistularin-3, shows promising docking interactions with predicted binding affinities (S-score = -7.78, -7.65, -6.39, -6.28, -8.84 Kcal/mol) for the main protease (Mpro) (PDB ID: 6lu7), spike glycoprotein (PDB ID: 6VYB), nucleocapsid phosphoprotein (PDB ID: 6VYO), membrane glycoprotein (PDB ID: 6M17), and non-structural protein 10 (nsp10) (PDB ID: 6W4H), respectively, where it forms better interactions with the protein pockets than the native interaction. It also shows promising molecular dynamics, pharmacokinetics, and toxicity profiles. As such, further exploration of the antiviral properties of fistularin-3 against SARS-CoV-2 is merited.
| Item Type: | Article |
|---|---|
| Uncontrolled Keywords: | tox,brominated tyrosine alkaloids,molecular docking,molecular dynamics simulation,sars-cov-2,virtual screening,analytical chemistry,chemistry (miscellaneous),molecular medicine,pharmaceutical science,drug discovery,physical and theoretical chemistry,organic chemistry,sdg 3 - good health and well-being,sdg 14 - life below water ,/dk/atira/pure/subjectarea/asjc/1600/1602 |
| Faculty \ School: | Faculty of Science > School of Pharmacy (former - to 2024) |
| Related URLs: | |
| Depositing User: | LivePure Connector |
| Date Deposited: | 02 Aug 2024 14:30 |
| Last Modified: | 25 Sep 2024 17:59 |
| URI: | https://ueaeprints.uea.ac.uk/id/eprint/96113 |
| DOI: | 10.3390/molecules26206171 |
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