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.
In a new study, researchers used state-of-the-art computer simulations to identify a preexisting drug that could fast-track a solution to this worldwide pandemic.
The research was conducted by a team at the University of Chicago.
Early in February, concerned by the rapid progress of the pandemic, the team 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.
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.
Ebselen is a chemical compound with anti-viral, anti-inflammatory, anti-oxidative, bactericidal, and cell-protective properties. Ebselen is used to treat multiple diseases, including bipolar disorders and hearing loss.
In combination with silver, Ebselen treats five clinically difficult-to-manage antibiotic-resistant Gram-negative bacteria. Several clinical trials have proven its safety for use in humans.
In the study, the team set out to develop detailed models of the enzyme and the drug.
Using those models and sophisticated supercomputer simulations, they discovered that the small Ebselen molecule is able to decrease Mpro’s activity in two different ways.
That finding was particularly important because it helped explain Ebselen’s potential efficacy as a repurposed drug, and it revealed a new vulnerability in the virus that was previously not known and that could be useful in developing new therapeutic strategies against COVID-19.
By working around the clock, the team completed their work in just over two months and submitted their manuscript to public research archives in April for others to consider.
The research team’s discovery looks promising for Ebselen to be a new drug lead for the design and development of new COVID-19 treatment.
The team will soon release a comprehensive study of the RBD/ACE2 complex from the virus and another drug that offers promise to interfere with the binding of the virus to cells.
One author of the study is Professor Juan de Pablo.
The study is published in Science Advances.
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