The use of a supercomputer in the development of drugs for the treatment of COVID-19

Institute of Bioorganic Chemistry named after Shemyakina and Ovchinnikova (IBH), together with the Research computing Center of Moscow State University (MSU), have begun to develop a catalytic antibody to the spike protein of the new coronavirus.

Spike protein plays a role in vascular damage in COVID-19. In experiments with a "pseudovirus" that does not contain viral particles, but is surrounded by a classic crown of spike-like SARS-CoV-2 proteins, damage to the lungs and arteries was noted in an animal model, which proves that one spike protein was enough to cause the disease. Tissue samples showed inflammation in the endothelial cells lining the walls of the pulmonary artery.

Large computing power will be required to select a "candidate" for antibodies. Information about all known proteolytic active centers and all known antibody structures will be used to "design" the catalytic center of the antibody. The estimated number of options exceeds the number in any previous study.

The selection of options for further verification in the experiment will be carried out using a modern reaction modeling method.

With successful development, the antibody can become a drug that reduces the amount of virus in severe infection.

Work on the development of a new drug is planned to be carried out using the Lomonosov-2 supercomputer, which is among the ten most powerful computers in the CIS countries and the TOP500 most powerful computers in the world as of June 2024. Lomonosov-2 was developed for Moscow State University by T-Platforms in 2014.