Targeting the interface of the COVID-19 spike protein with the ACE2 receptor

Targeting the interface of the COVID-19 spike protein with the ACE2 receptor is led by Prof. Francesco Luigi Gervasio from University College in London and it has a different approach. PRACE awarded it for the design of peptide-based binders that will block interactions between a spike (S) of the virus and a human cell receptor (ACE2), which acts as the door for the virus to enter the cell. Just this interface is the target of Prof. Francesco Luigi Gervasio and his team coming from several scientific groups. Disrupting the SARS-CoV-2 spike binding to ACE2 with rationally designed drugs has the potential to inhibit the virus from entering human cells. In particular, peptide-based binders are an attractive solution to stop dangerous interaction. The team of Gervasio, UCL computational and experimental groups in collaboration with the Mount Sinai school of medicine and a company at the forefront of machine learning (ML), propose to design peptides and peptide-polymer conjugates, targeting the spike S-ACE2 interface. The simulations and the results can be used to synthesise the nanocarriers for anti-viral therapy, which will be tested at UCL and Mount Sinai. To this end PRACE awarded the project 30 000 000 core hours on Hawk, hosted by GCS at HLRS, Germany.