Since appearing in late 2019, the SARS-CoV-2 virus has caused sickness and death across the globe. Researchers and scientists have been looking at multiple solutions to treat COVID-19, including repurposing approved pharmaceutical drugs. One such preexisting drug that offers promise as a possible treatment option is called Ebselen.
A team of researchers at the Pritzker School of Molecular Engineering at the University of Chicago used state-of-the-art computer simulations to explain how Ebselen may counteract the virus. Their findings, which could help provide new avenues to boost Ebselen’s effectiveness as well as suggest approaches for other drugs, appear in a paper published Aug. 14 in the journal Science Advances.
Mpro vs. Ebselen
Early in February, concerned by the rapid progress of the pandemic, Prof. Juan de Pablo and his group began to use their molecular modeling expertise to help find a treatment against the disease. They were not the only ones. Other groups around the world were beginning to use supercomputers to rapidly screen thousands of existing compounds for potential use against the SARS-CoV-2 virus.
“By virtue of the large number of compounds considered in high-throughput screens, those calculations must necessarily involve a number of simplifications, and the results must then be evaluated using experiments and more refined calculations,” explained de Pablo, the Liew Family Professor of Molecular Engineering.
Researchers first focused on finding a weakness in the virus to target. They chose Mpro, a key enzyme that plays a central role in the virus’s life cycle. It facilitates the virus’s ability to transcribe its RNA and replicate its genome within the host cell.
A pharmaceutical drug that shows promise as a weapon against Mpro is Ebselen. Ebselen, a chemical compound with anti-viral and anti-inflammatory properties, is already used to treat multiple diseases, including bipolar disorders and hearing loss. Clinical trials have evaluated its safety for use in humans.
Read more at UChicago News.