Supercomputing to find drugs against SARS-CoV-2

The COVID-19 fund of the Carlos III Health Institute (ISCIII) awards a project to the Barcelona Supercomputing Center (BSC), lead by Víctor Guallar, in collaboration of Nostrum Biodiscovery (NBD) and the Medical Chemistry and Synthesis group, lead by Amadeu Llebaria, from the Institute for Advanced Chemistry of Catalonia (IQAC-CSIC) for the development of innovative therapies and new antiviral molecules against SARS-CoV-2. There are already 15 research projects supported by this fund to deal with the new coronavirus, SARS-CoV-2, and the disease COVID-19.

In this case, it is a project based on supercomputing, which would seed up the difficult task of finding a drug that works for various coronaviruses. It is essential to design antivirals capable of simultaneously inhibiting various coronaviruses, thus introducing a series of molecules that can act as a first-line in SARS-CoV-2 mutations and in future pandemics. This requires locating targets with high similarity, well characterized structurally and virtual screening of millions of compounds task is only possible with the massive use of supercomputing.

“With this objective, we have formed a team with experience in the development and massive application of software in pharmacological studies, as well as in chemical synthesis and medical chemistry.”, explains Dr. Guallar. The selected and synthesised compounds will be tested in different projects already underway (to which we will transfer the molecules): the Grifols-Irsicaixa Consortium and the National Synchrotron Center of the United Kingdom, Diamond.

With these 15 projects, the COVID-19 fund, managed by ISCIII, has assigned 5 million euros to promote projects and programs that aim to gain insights knowledge about SARS-CoV-2 and seek short-term solutions that improve life of patients and the work of health professionals and researchers.