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

Download

Information

Details.

Scientist
Nicole remaliah Samantha sibyl
Protein
Mpro
Ligand
PLARIXAFOR
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
Plerixafor is an immunostimulant used to mobilize hematopoietic stem cells in cancer patients into the bloodstream. The stem cells are then extracted from the blood and transplanted back to the patient
Attachments