About: Protein and ligand RMSD of SARS-CoV-2 Mpro in complex with (a) Binifibrate, (b) Macimorelin acetate, (c) Bamifylline and (d) Rilmazafone as observed in the 100 ns MD simulations.

6W63

Drug repurposing against SARS-CoV-2 using E-pharmacophore based virtual screening, molecular docking and molecular dynamics with main protease as the target 4

Download

Information

Details.

Scientist
K. G. Arun,a C. S Sharanya,a J. Abhithaj,a Dileep Francis,b and C. Sadasivan
Protein
Mpro-X77 complex
Ligand
(a) Binifibrate, (b) Macimorelin acetate, (c) Bamifylline and (d) Rilmazafone
Simulation Duration
InChIKey
BFYRHDVAEJIBON-UHFFFAOYSA-N
SMILES
CC(C)(C(=O)OC(COC(=O)C1=CN=CC=C1)COC(=O)C2=CN=CC=C2)OC3=CC=C(C=C3)Cl
Molecular Formula
C25H23ClN2O7
Protein Details
CoV-2 MPro structure in the complex with the high affinity ligand X77 that is potent non-covalent inhibitor of SARS-COV-2 MPro
Ligand Details
Binifibrate is a fibrate derivative with antilipidemic activity.Macimorelin, a novel and orally active ghrelin mimetic that stimulates GH secretion, is used in the diagnosis of adult GH deficiency (AGHD). Bamifylline is a methylxanthine derivative indicated in the treatment of bronchial asthma
Attachments