In silico studies of M^pro and PL^pro from SARS-CoV-2 and a new class of cephalosporin drugs containing 1,2,4-thiadiazole.

ABSTRACT: The SARS-CoV-2 proteases M^pro and PL^pro 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^pro enzyme as a better in silico target for the new antibacterial cephalosporins. The results with ceftaroline fo

SUBMITTER: Delgado CP 

PROVIDER: S-EPMC9463509 | biostudies-literature | 2022

REPOSITORIES: biostudies-literature