Inhibition of SARS-CoV-2 3CL protease by the anti-viral chimeric protein RetroMAD1.

ABSTRACT: COVID-19 results from SARS-CoV-2, which mutates frequently, challenging current treatments. Therefore, it is critical to develop new therapeutic drugs against this disease. This study explores the interaction between SARS-CoV-2 3CL^pro and RetroMAD1, a well-characterized coronavirus protein and potential drug target, using in-silico methods. The analysis through the HDOCK server showed stable complex formation with a binding energy of -12.3, the lowest among reference drugs. The RetroMAD1-3CL^pro complex underwent a 100 ns molecular dynamics simulation (MDS) in an explicit solvation system, generating various trajectories, including RMSD, RMSF, hydrogen bonding, radius of gyration, and ligand binding energy. MDS results confirmed intact interactions within the RetroMAD1

SUBMITTER: Chan LC 

PROVIDER: S-EPMC10656507 | biostudies-literature | 2023 Nov

REPOSITORIES: biostudies-literature