About: Root-mean-square-deviation (RMSD) of the backbone atoms from the initial structure for Cobicistat (in black) and DB02388 (in red) with the SARS-CoV-2 main protease (Mpro) through 100 ns MD simulations

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In-silico drug repurposing and molecular dynamics puzzled out potential SARS-CoV-2 main protease inhibitors 1

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Scientist
Mahmoud A A Ibrahim 1, Alaa H M Abdelrahman 1, Mohamed-Elamir F Hegazy
Protein
SARS-CoV-2 Mpro
Ligand
DB02388 , Cobicistat
Simulation Duration
100ns
InChIKey
ZCIGNRJZKPOIKD-CQXVEOKZSA-N
SMILES
CC(C)C1=NC(=CS1)CN(C)C(=O)N[C@@H](CCN2CCOCC2)C(=O)N[C@H](CC[C@H](CC3=CC=CC=C3)NC(=O)OCC4=CN=CS4)CC5=CC=CC=C5
Molecular Formula
C40H53N7O5S2
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
DB02388 compound belongs to the class of organic compounds known as phenylimidazoles. These are polycyclic aromatic compounds containing a benzene ring linked to an imidazole ring through a CC or CN bond, Cobicistat is a CYP3A inhibitor used to increase the systemic exposure of atazanavir or darunavir in combination with other antiretroviral agents
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