How scientists are identifying possible candidates for drugs against COVID-19 using bioinformatics

How scientists are identifying possible candidates for drugs against COVID-19 using bioinformatics.

Using state-of-the-art computer simulations, researchers identified a pre-existing drug, which could prevent the replication of novel coronavirus in host cells, and which would lead to a therapeutical solution against COVID-19.

The research, published in Science Advances, evaluated the Mpro molecule, which is a central enzyme that has a significant effect on its life cycle. The main protease is a novel coronavirus.

How scientists are identifying possible candidates for drugs against COVID-19 using bioinformatics

Mpro enhances the capacity of the virus to produce proteins from its genetic material — RNA — and allows the pathogen to replicate within a host cell, according to researchers, including those of the University of Chicago in the United States. The scientists rapidly tested thousands of known compounds for potential use against the virus using their experience in modelling biological molecules.

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 study co-author Juan de Pablo from the University of Chicago.

They find that Ebselen is a chemical compound with anti-viral, anti-inflammatory, anti-oxidant, bactericidal and defensive properties for the pharmaceutical drug, which shows potential as a tool against Mpro.

Ebselen is used for multiple disorders, including bipolar disorders and hearing loss, according to investigators. Many clinical trials have shown their efficacy for human use.

Throughout the study, de Pablo and his team developed accurate models of the enzyme and the drug and found that Ebselen was capable of reducing the activity of Mpro throughout two separate ways with sophisticated supercomputer simulations.

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 reorganisations,” de Pablo said.

This finding is especially important according to scientific researchers since it helps explain Ebselen’s potential effectiveness as a repurposed drug and reveals a new, previously unknown vulnerability in the virus that may be useful for the development of new therapeutic strategies against COVID-19.

Although the researchers agree that further studies are required to check COVID-19 for the drug, they consider Ebselen to be a new drug lead on both binding sites in Mpro.

“The main protease is one of many viral proteins that can be aimed at recurrent medicinal items, and it is worth considering thousands of compounds”, de Pablo said.

“We are systematically investigating each of the proteins involved in the virus function and investigating their vulnerabilities and their responses to a wide range of drugs,” he added.

How scientists are identifying possible candidates for drugs against COVID-19 using bioinformatics

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