Author: Ivan Mercurio; Vincenzo Tragni; Francesco Busco; Anna De Grassi; Ciro Leonardo Pierri
Title: Protein structure analysis of the interactions between SARS-CoV-2 spike protein and the human ACE2 receptor: from conformational changes to novel neutralizing antibodies Document date: 2020_4_18
ID: mswmkgl4_69
Snippet: Furthermore, the provided 3D model in post-fusion conformation according to the crystallized 3D structure of SARS-CoV-2 spike protein in pre-fusion conformation confirms the presence and stability of a sort of channel at the interface of the three monomers that could represent a good target site of a virtual screening of a chemical/drug library aiming to identify a small molecule/peptide with high affinity for a monomer (similarly to what propose.....
Document: Furthermore, the provided 3D model in post-fusion conformation according to the crystallized 3D structure of SARS-CoV-2 spike protein in pre-fusion conformation confirms the presence and stability of a sort of channel at the interface of the three monomers that could represent a good target site of a virtual screening of a chemical/drug library aiming to identify a small molecule/peptide with high affinity for a monomer (similarly to what proposed for EK1 peptide (77)), for preventing trimer formation and stabilization, or a small molecule/peptide with high affinity for the trimer, aiming to prevent conformational changes leading to the fusion of the viral envelope with host cell plasma membranes. The screening of a drug library would help in identifying an already approved drug with high affinity for the spike channel, that might be immediately tested on the bed-side, in the context of the drug-repositioning approaches (78, 79) .
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