Molecules against the Corona virus
EU project EXSCALATE4CORONAVIRUS uses the combined computing power of Europe
For more than a year, the Corona virus and its effects have been daily companions of the world population. Various vaccine serums against the virus are now being successfully used, but until now there has been no medication to stop the disease. In the EU project EXSCALATE4CORONAVIRUS, researchers from Forschungszentrum Jülich now presented a prediction of which molecules could inhibit the main protease of SARS CoV 2.
Vaccinations are an important tool in the fight against the global pandemic. However, they are directed into the future; they initially do little to help patients who are currently ill. An effective drug is therefore the missing element in the effort to control the pandemic and save lives.
Together with a total of 18 institutions from seven EU countries, scientists from Jülich are involved in the EXSCALATE4CORONAVIRUS project. The aim of the project is to find molecules that inhibit the main protease "Mpro" of SARS CoV 2. Mpro is responsible for the replication of the virus. If it is stopped, the virus can no longer spread in the organism. Europe's most powerful supercomputers, which include the Jülich Supercomputing Centre (JSC), are being used in the research.
A team led by Jonas Goßen and Prof. Giulia Rossetti (from the Jülich Institute of Neuroscience and Medicine, Computational Biomedicine (INM-9) and the JSC) has now published their first results in the journal ACS Publications, which allow them to predict what potential molecules would have to look like to block the Mpro of SARS CoV 2. In contrast to the usual approach, the scientists did not proceed from the key (molecule) - lock (active site of the enzyme) principle in their investigations, but took the exact opposite route. The flexible form of the main protease of the virus made this rather unusual approach necessary. Fortunately, the first candidates have already been identified in this way, which will have to be examined more closely.
The JARA-BRAIN Institute Molecular neuroscience and neuroimaging with JARA professor Paolo Carloni (JARA-BRAIN and JARA-CSD) was among those involved in the investigations.
More information about the research and the results is available on the Forschungszentrum Jülich website.