About: Root mean square deviation (RMSD) of the protein SARS-CoV-2 Mpro (PDB ID 6LU7) with CM02 in black, CM06 in red and CM07 in pink complex; and ligand-heavy atoms for CM02, CM06 and CM07-SARS-CoV-2 Mpro complex (PDB ID: 6LU7)

6LU7

Optimization Rules for SARS-CoV-2 M pro Antivirals: Ensemble Docking and Exploration of the Coronavirus Protease Active Site 1

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Scientist
Shana V Stoddard 1, Serena D Stoddard 1 2, Benjamin K Oelkers 1, Kennedi Fitts 1, Kellen Whalum 1, Kaylah Whalum 1, Alexander D Hemphill 1, Jithin Manikonda 1, Linda Michelle Martinez 1, Elizabeth G Riley 1, Caroline M Roof 1, Nowreen Sarwar 1, Doni M Thomas 1, Emily Ulmer 1, Felissa E Wallace 1 3, Pankaj Pandey 4, Sudeshna Roy
Protein
SARS-CoV-2 Mpro
Ligand
CM02, CM06, and CM07
Simulation Duration
100ns
InChIKey
IKGXIBQEEMLURG-NVPNHPEKSA-N
SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O  
Molecular Formula
C27H30O16 
Protein Details
Mpro, a cysteine protease plays a critical role in viral protein maturation by cleaning proproteins after their translation into the host cell cytosol. The inhibition of viral protease can reduce the assembly of mature viral particles.
Ligand Details
cinanserin-optimized compounds CM02, CM06, and CM07
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