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Generation of homology models based on the mapped functional proteins of the entire sequenced SARS-CoV-2 viral genome
Identification of inhibitors of SARS-CoV-2 3CL-Pro enzymatic activity using a repurposing screen (“target confirmation of main protease”)
The structural biology team of Elettra Sincrotrone Trieste has focused on SARS-CoV-2 Mpro viral protein by setting up a reproducible expression, purification and crystallization protocol and using thermal stability profiling to define protein quality control and batch to batch reproducibility.
Main activities performed in WP5 include the use of techniques for molecular evolution, phylogenetic and multiple correspondence analysis (MCA) for the identification of genomic and protein sites associated with SARS-CoV-2 adaptation and host-pathogen interaction.
n the WP8 “Production and tuning on HPC infrastructure”, the POLIMI team is responsible for the continuous tuning and code adaptation of the EXSCALATE platform, and contributes to its porting on the new Marconi100 partition at CINECA.
Raloxifene has emerged from the Exscalate platform as a molecule with potential effectiveness against SARS-CoV-2, based on antiviral targeting.