About: The RMSD plots of ligands-Mpro. The ligands appear to maintain their stability within the binding pocket as they show lower RMSD fluctuations over the 100 nsec simulation period.

6W63

Inhibitory potential of repurposed drugs against the SARS-CoV-2 main protease: a computational-aided approach

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Details.

Scientist
Nicole remaliah Samantha sibyl
Protein
Mpro
Ligand
lamivudine
Simulation Duration
1000ns
InChIKey
BFYRHDVAEJIBON-UHFFFAOYSA-N
SMILES
CC(C)(C(=O)OC(COC(=O)C1=CN=CC=C1)COC(=O)C2=CN=CC=C2)OC3=CC=C(C=C3)Cl
Molecular Formula
C25H23ClN2O7
Protein Details
main protease (Mpro) of SARS-CoV-2 is an attractive drug target because of its central role in viral replication and its conservation among variants
Ligand Details
Lamivudine (Epivir-HBV) is used to treat hepatitis B infection. Lamivudine is in a class of medications called nucleoside reverse transcriptase inhibitors (NRTIs). It works by decreasing the amount of HIV and hepatitis B in the blood
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