Scientists in UNT Chemistry have been using supercomputers to search for improvements to antiviral drugs that could help patients recovering from COVID-19.

In May 2020, the U.S. Food and Drug Administration authorized the antiviral drug remdesivir for emergency treatment of COVID-19, one of only four therapeutics currently with this status. Remdesivir stops the chemical machinery that the coronavirus uses to copy itself, binding to an enzyme that does the assembly. While remdesivir has shown promise in helping patients recover from COVID-19, scientists are investigating ways to improve its effectiveness.

A team of scientists led by G. Andres Cisneros of the University of North Texas is modeling the key parts of the coronavirus that it uses to copy itself. The simulations are being done on the Stampede2 and Frontera supercomputers at the Texas Advanced Computing Center (TACC).

"We were very fortunate to be granted an allocation on Frontera to be able to work on investigating the mechanism of drugs that target two specific proteins in COVID-19," Cisneros said. His work investigates how remdesivir and other available drugs inhibit the proteins NSP-12 and the main protease, both enzymes the coronavirus needs for replication. "By looking at how these drugs do their work, perhaps this information can be used to improve upon them."

Learn more about this important research being conducted by the Cisneros Research Group via Texas Advanced Computing Center (TACC).