About: RMSD plots for N3, 11a,13b, 14b in complex with the SARS-CoV-2 3CLpro plotted along the 100-ns MD simulations.

6M2Q

Computational study on peptidomimetic inhibitors against SARS-CoV-2 main protease

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Details.

Scientist
Thanyada Rungrotmongkol
Protein
SARS-CoV-2 3CLpro
Ligand
N3 Inhibitors, 11a Inhibitors, 13b Inhibitors, 14b Inhibitors
Simulation Duration
100 ns
InChIKey
N/A
SMILES
N/A
Molecular Formula
N/A
Protein Details
SARS-CoV-2 3CLpro belongs to the cysteine protease family. The enzyme 3-chymotrypsin-like protease (3CLpro) plays a crucial role in processing the viral RNA
Ligand Details
N3, 11a, 13b, and 14b are the four peptidomimetic inhibitors recently co-crystalized with SARS-CoV-2 3CLpro. N3 is an irreversible Michael acceptor inhibito that covalently binds with SARS-CoV-2 Mpro through Michael reaction, blocking its active site.
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