Covid-19 has a new terrible enemy: The fastest supercomputer in the world . Biophysicists at the University of Tennessee are produced by IBM (International Business Machines, or International Business Machines) to eliminate thousands of molecules and to find potential compounds that can be used as a new drug against the current Covid-19 pandemic (epidemic) coronavirus , SARS-CoV-2. they used the supercomputer SUMMIT.
After a few days of calculations, the supercomputer was able to find at least 77 compounds that show that SARS-Cov-2 can help prevent invading human cells.
The findings recently published an article on ChemRxiu (an open access prepress archive platform for Chemistry) prepress server. This means that the article is waiting for a peer review; therefore, the research should be considered “ongoing research”.
The surfaces of the coronaviruses are covered with spiky crown-like proteins that allow them to bind to human cells and, as the name suggests, become infected like a lock and key. While it understands how virus proteins interact with human cell receptors and other chemical compounds, it is possible to find out how drugs can be effective against the pathogen.
SUMMIT for In-depth Analysis
SUMMIT has been used to analyze the database of more than 8000 compounds known from existing medicines, chemicals, herbal medicines and natural products.
Its task was to expose compounds that can bind to the sharp protein ends of the SARS-CoV-2 virus. Thus, he could block the key of the virus and theoretically he could stop it from invading body cells.
“It took us 1-2 days, but it would take months with a normal computer,” said Jeremy Smith, director of the University of Tennessee Molecular Biophysics Center.
Of course, there is no guarantee that the compositions found by the supercomputer will be effective in practice. In addition, extensive testing and clinical research will be required before it can be seen as a viable treatment, like any medicine.
However, the work of the supercomputer helped identify some promising candidates that researchers should follow.
“Our results don’t mean we found a cure or treatment for Covid-19,” said Smith. ” However, we are very hopeful that our calculation results will both inform future studies and provide an insight that the experimenters will use to investigate these compounds further. Only then will we know if any of them show the necessary properties to reduce this virus.
SUMMIT is defined as “Formula 1” of supercomputers. Located in the Oak Ridge National Laboratory in Tennessee, the supercomputer is the size of two tennis courts and can calculate over 200 quadrillions per second. It models supernovae and the environment, and is used by various researchers for various supreme tasks, from calculating intense data on cancer and genetics.
This research is not the first time computers are used to find new drugs. Just last month, researchers used a new computer algorithm to review the vast digital archive of more than 100 million chemical compounds, and indeed they found a molecule that seemed to have some remarkable antibiotic properties.