Identification of inhibitors of SARS-CoV-2 S

Identification of inhibitors of SARS-CoV-2 S protein is a PRACE-awarded project led by Dr Sonsoles Martin-Santamaria from the Spanish Research Council (CIB-CSIC), Spain. SARS-CoV-2 is the virus strain that causes the disease COVID-19 and the goal of the team is to block the binding of virus spike S to the human cell receptor ACE2, effectively stopping the virus from infecting the cell. The scientists plan to use virtual screening and computational design of peptides to find possible small molecules able to inhibit or block the S protein-mediated fusion mechanism through two processes. Firstly, targeting the protein-protein interface among the monomers (specific molecules), forming the S protein trimer. And secondly, stopping the S protein and ACE2 protein-protein interaction. The scientists will use the generic drug library (drug repurposing). If they find a promising inhibitory activity to block the coronavirus, these compounds could follow a faster and more direct way through clinical trials. The researchers will also screen antiviral libraries, databases such as ZINC, Molport, SPECS. All these processes require enormous computational power and PRACE awarded the project with 25 000 000 core hours on Marconi100, hosted by CINECA, Italy.