About: Time evolution plots of Molecular Dynamics Simulation trajectories of Mpro-Lymecycline complex and Mpro-Mizolastine complex

6lu7

An in-silico evaluation of COVID-19 main protease with clinically approved drugs 1

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Details.

Scientist
Wafa Tachoua,a,∗ Mohamed Kabrine,b Mamona Mushtaq,c and Zaheer Ul-Haqc
Protein
COVID-19 main protease 6lu7
Ligand
Lymecycline and Mizolastine
Simulation Duration
100ns
InChIKey
PZTCVADFMACKLU-UEPZRUIBSA-N
SMILES
C[C@@]1([C@H]2C[C@H]3[C@@H](C(=O)C(=C([C@]3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)NCNCCCC[C@@H](C(=O)O)N)N(C)C)O
Molecular Formula
C29H38N4O10
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
Lymecycline is a broad-spectrum second-generation tetracycline antibiotic. Mizolastine is a long-acting, orally active antihistamine that was introduced for the symptomatic relief of seasonal and perennial allergic rhinoconjuctivitis
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