Statine-based peptidomimetics as SARS-CoV-2 Papain-like protease inhibitors: in Silico and in vitro studies
Molecular Docking and molecular dynamics simulations Before molecular docking, an open conformational state of the SARS-CoV-2 PLpro 3D structure (PDB ID: 6WX4), regarding the BL2 (residues Gly266–Gly271) access loop to the active site, was characterized by a short MD simulation, measuring inter-residue distances through frame-by-frame analysis. This protein open conformational state is crucial to allow