Scientists identify potential drug candidate against COVID-1
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Using state-of-the-art computer simulations, scientists have identified a preexisting drug, used to treat multiple diseases, including bipolar disorders and hearing loss, that could prevent the novel coronavirus from replicating in host cells, an advance that may lead to a therapeutic solution against COVID-19.

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.

How It Works:

Researchers 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.

"In addition to binding at the catalytic site of the enzyme, Ebselen also binds strongly to a distant site, which interferes with the enzyme's catalytic function by relying on a mechanism in which information is carried from one region of a large molecule to another region far away from it through subtle structural reorganizations," researchers say.

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 use useful in developing new therapeutic strategies against COVID-19.

Source: https://advances.sciencemag.org/content/early/2020/08/14/sciadv.abd0345
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