Structure-based identification of naphthoquinones and derivatives as novel inhibitors of main protease (Mpro) and papain-like protease (PLpro) of SARS-CoV-2

Lucianna H. Santos, Thales Kronenberger, Antti Poso & Rafaela Salgado Ferreira
Mmolecular dynamics simulation data of Mpro and PLpro proteases with the screened and tested inhibitors, in explicit solvent systems, description regarding execution is provided in the respective manuscript. Simulation systems are coded as follow: 773 - Mpro 5R82 dimer bound to compound 415 776 - Mpro 5R82 dimer bound to compound 392 854- PLpro 7LBR with XR8 co-crystallized ligand) 858- PLpro 7LBR with ligand 189 861- PLpro 7LBR with ligand 195 Virtual screening raw data...
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