AI Article Synopsis
- The SARS-CoV-2 proteases M and PL are crucial targets for developing antiviral treatments for COVID-19, with 1,2,4-thiadiazole being a potential inhibitor for these enzymes.
- New FDA-approved cephalosporin antibiotics, such as ceftaroline fosamil, were studied for their interaction with SARS-CoV-2 proteases through advanced computational methods like molecular docking and dynamics.
- Findings suggest that ceftaroline fosamil and its metabolites could be effective inhibitors of the PL enzyme and may aid in creating new drugs against COVID-19 by leveraging the reactivity of the 1,2,4-thiadiazole structure.
Article Abstract
Unlabelled: The SARS-CoV-2 proteases M and PL are important targets for the development of antivirals against COVID-19. The functional group 1,2,4-thiadiazole has been indicated to inhibit cysteinyl proteases, such as papain and cathepsins. Of note, the 1,2,4-thiadiazole moiety is found in a new class of cephalosporin FDA-approved antibiotics: ceftaroline fosamil, ceftobiprole, and ceftobiprole medocaril. Here we investigated the interaction of these new antibiotics and their main metabolites with the SARS-CoV-2 proteases by molecular docking, molecular dynamics (MD), and density functional theory (DFT) calculations. Our results indicated the PL enzyme as a better target for the new antibacterial cephalosporins. The results with ceftaroline fosamil and the dephosphorylate metabolite compounds should be tested as potential inhibitor of PL, M, and SARS-CoV-2 replication . In addition, the data here reported can help in the design of new potential drugs against COVID-19 by exploiting the S atom reactivity in the 1,2,4-thiadiazole moiety.
Supplementary Information: The online version contains supplementary material available at 10.1007/s11224-022-02036-5.
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| http://www.ncbi.nlm.nih.gov/pmc/articles/PMC9463509 | PMC |
| http://dx.doi.org/10.1007/s11224-022-02036-5 | DOI Listing |
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