First appearing in late 2019 in Wuhan City, China, the SARS-CoV-2 virus continues to cause sickness and death across the globe. Researchers and scientists have been looking at multiple solutions to treat COVID-19, including repurposing approved pharmaceutical drugs. This research points to very promising treatment options. A team of researchers at the Pritzker School of Molecular Engineering (PME) at the University of Chicago used state-of-the-art computer simulations to identify a preexisting drug that could fast-track a solution to this worldwide pandemic. Their findings appear in the open-access artilce, "Molecular Characterization of Ebselen Binding Activity to SARS CoV 2 Main 4 Protease," which was published online on August 14, 2020 in Science Advances. Early in February, concerned by the rapid progress of the pandemic, Professor Juan de Pablo, PhD, and his students used 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," Dr. de Pablo explained. Researchers first focused on finding a weakness in the virus to target. They chose its main protease: Mpro. Mpro is a key coronavirus enzyme that plays a central role in the virus' life cycle. It facilitates the virus' 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 (image).
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