About: "RMSD profiles of RBD (A) and drugs (B) during 200 ns trajectories of six RBD-drug complexes. "

6LZG

Drug repurposing against SARS-CoV-2 receptor binding domain using ensemble-based virtual screening and molecular dynamics simulations

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Details.

Scientist
Suzane Q Gomes
Protein
Ace2
Ligand
" (DB0064: Gonadorelin), (DB03147: FAD), (DB00569: Fondaparinux), (DB01076: Atorvastatin), DB06813 (Pralatrexate) and (DB08818: Hyaluronic acid). "
Simulation Duration
1000ns
InChIKey
KANJSNBRCNMZMV-ABRZTLGGSA-N
SMILES
CO[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)COS(=O)(=O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](O2)C(=O)O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COS(=O)(=O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O[C@@H]5[C@@H]([C@H]([C@@H]([C@H](O5)COS(=O)(=O)O)O)O)NS(=O)(=O)O)O)O)OS(=O)(=O)O)NS(=O)(=O)O)O)OS(=O)(=O)O)O)NS(=O)(=O)O
Molecular Formula
C31H53N3O49S8
Protein Details
Attaches the virion to the cell membrane by interacting with host receptor, initiating the infection. Binding to human ACE2 receptor and internalization of the virus into the endosomes of the host cell induces conformational changes in the Spike glycoprotein
Ligand Details
Converts angiotensin I to angiotensin 1-9, a nine-amino acid peptide with anti-hypertrophic effects in cardiomyocytes, and angiotensin II to angiotensin 1-7, which then acts as a beneficial vasodilator and anti-proliferation agent, counterbalancing the actions of the vasoconstrictor angiotensin II
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