Source: BioITWorld.com | March 5, 2020
Researchers amass list of drug compounds, providing a roadmap for future studies
Researchers at the US Department of Energy’s (DOE’s) Oak Ridge National Laboratory (ORNL) have used the worlds most powerful and smartest supercomputer, the IBM AC922 Summit, to identify 77 small-molecule drug compounds that might warrant further study in the fight against the SARS-CoV-2 coronavirus, which is responsible for the COVID-19 disease outbreak.
The two researchers performed simulations on Summit of more than 8,000 compounds to screen for those that are most likely to bind to the main “spike” protein of the coronavirus, rendering it unable to infect host cells. They ranked compounds of interest that could have value in experimental studies of the virus. They published their results on ChemRxiv.
The idea was born out of an interest in the coronavirus’ entry point into a host cell. When Chinese researchers sequenced the virus, they discovered that it infects the body by one of the same mechanisms as the Severe Acute Respiratory Syndrome, or SARS, virus that spread to 26 countries during the SARS epidemic in 2003. The similarity between the two virus structures facilitated the study of the new virus.