About: RMSD plots for lopinavir (Left) and ritonavir (Right) in complex with the SARS-CoV-2 3CLpro plotted along the 100-ns MD simulation.

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Why are lopinavir and ritonavir effective against the newly emerged Coronavirus 2019?: Atomistic insights into the inhibitory mechanisms

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Details.

Scientist
Thanyada Rungrotmongkol
Protein
SARS-CoV-2 3CLpro
Ligand
lopinavir, ritonavir
Simulation Duration
100 ns
InChIKey
NFV(YDJGNLIYQSXAAM-UHFFFAOYSA-N) LPV(KJHKTHWMRKYKJE-SUGCFTRWSA-N ) DRV (CJBJHOAVZSMMDJ-HEXNFIEUSA-N ) RTV(NCDNCNXCDXHOMX-XGKFQTDJSA-N) RBV (IWUCXVSUMQZMFG-AFCXAGJDSA-N )
SMILES
NFV (N(=[V])F) LPV(CC1=C(C(=CC=C1)C)OCC(=O)N[C@@H](CC2=CC=CC=C2)[C@H](C[C@H](CC3=CC=CC=C3)NC(=O)[C@H](C(C)C)N4CCCNC4=O)O) DRV(CC(C)CN(C[C@H]([C@H](CC1=CC=CC=C1)NC(=O)O[C@H]2CO[C@@H]3[C@H]2CCO3)O)S(=O)(=O)C4=CC=C(C=C4)N ) RTV(CC(C)C1=NC(=CS1)CN(C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC2=CC=CC=C2)C[C@@H]([C@H](CC3=CC=CC=C3)NC(=O)OCC4=CN=CS4)O ) RBV (C1=NC(=NN1[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)C(=O)N )
Molecular Formula
NFV(FNV) LPV(C37H48N4O5) DRV(C27H37N3O7S) RTV (C37H48N6O5S2) RBV (C8H12N4O5)
Protein Details
SARS-CoV-2 3CLpro belongs to the cysteine protease family. The enzyme 3-chymotrypsin-like protease (3CLpro) plays a crucial role in processing the viral RNA
Ligand Details
 Lopinavir is formulated in combination with another protease inhibitor, ritonavir (lopinavir/ritonavir, branded as Kaletra or Aluvia). Ritonavir inhibits the metabolising enzyme cytochrome P450 3A and therefore increases the half-life of lopinavir2.
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