About: RMSD plot of the conformation stability of SARS-CoV-2 Mpro alone and of the complexes formed by docking of RcAlb-PepII in green, PepGAT in purple, and PepKAA in yellow on SARS-CoV-2 Mpro as a function of time (ns).

6M03

Quantum biochemistry, molecular docking, and dynamics simulation revealed synthetic peptides induced conformational changes affecting the topology of the catalytic site of SARS-CoV-2 main protease 1

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Details.

Scientist
Jackson L Amaral 1, Jose T A Oliveira 1, Francisco E S Lopes 1 2, Cleverson D T Freitas 1, Valder N Freire 3, Leonardo V Abreu 1, Pedro F N Souza
Protein
SARS-CoV-2 main protease
Ligand
RcAlb-PepI, PepGAT, and PepKAA
Simulation Duration
not available
InChIKey
N/A
SMILES
N/A
Molecular Formula
N/A
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
RcAlb-PepI, RcAlb-PepII, RcAlb-PepIII (Dias et al., 2020), PepGAT, and PepKAA (Souza et al., 2020), which were designed based on plant proteins purified by our research group, could physically interact with SARS-CoV-2 Mpro and inhibit both its binding to ACE2 cell membrane receptor and its crucial activity.
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