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Billions of molecules against the coronavirus proteins

Just like many other scientists within the Helmholtz Association and around the world, scientists from Forschungszentrum Jülich are investigating the novel coronavirus. Two experts are Prof. Giulia Rossetti and Prof. Paolo Carloni from the Jülich Institute of Neurosciences and Medicine, Computational Biomedicin. In this interview they explain their research within the EXSCALATE4CORONAVIRUS project.

Prof. Paolo CarloniProf. Giulia Rossetti and Prof. Paolo Carloni from the Jülich Institute of Neurosciences and Medicine, Computational Biomedicine
Copyright: Forschungszentrum Jülich

Almost everywhere in the world there is a state of emergency. Does that also apply to your research and this project?

Yes, of course. Our institute actually focuses on molecular neurobiology and neuro-active drug design but the pandemic has prompted us to redirect part of our resources to coronavirus-related research. Within the EU project ‘EXSCALATE4CORONAVIRUS’ we have an unprecedented opportunity to coalize with the largest supercomputer centres in Europe in a coherent project aimed at screening billions of molecules against the coronavirus proteins.

What is the aim of the project and how will the results be applied in drug development?

The coronavirus infection is driven by a set a proteins responsible for the virus survival. The aim of the project is to identify effective antiviral drugs against such proteins, among the pull of currently commercially available drugs. This so-called process of ‘drug-repurposing’ will allow faster identification of safe drugs for treating people who are already infected. Targets include the Main 3CL Protease, RNA-polymerase Helicase, Spike protein, as well as other 20 proteins responsible for the virus-host interaction.

What contribution can the simulations on supercomputers make to combating the corona crisis and what part does Jülich play in the European project?

The supercomputers allow performing virtual screening combined with biochemical and phenotypic high-throughput screenings. This means billions of molecules against selected targets can be evaluated within few weeks. The Jülich Institute of Neuroscience and Medicine, Computational Biomedicine (INM-9) and the Jülich Supercomputing Centre (JSC), together with the supercomputing centre CINECA in Italy and the Barcelona supercomputer centre in Spains, as well as a pharmaceutical company and several large Institutes dealing with biology and bio-molecular dynamics, will perform part of exascale virtual screening.

More information:

Projektinformationen EXSCALATE4CoronaVirus

Contact

Prof. Giulia Rossetti
E-Mail: g.rossetti@fz-juelich.de

Prof. Paolo Carloni
E-Mail: p.carloni@fz-juelich.de