Health
Research has found molecules that may nullify the Covid-19 virus
New research reports the discovery of molecules with great potential to nullify the COVID-19 virus. This study was published in the Journal of Chemical Information and Modeling.
Molecules were identified using high-throughput virtual screening. This is to search a library of 6.5 million in-stock compounds that can be quickly scaled up for pharmaceutical manufacturing. The team used computer-based molecular docking research to identify molecules that could bind to specific targets on the virus’s major protease (Mpro), the enzyme that the virus uses to make its own copy. ..
They also conducted high-throughput laboratory screening experiments, structural studies, and molecular dynamics simulations to learn how these potential inhibitors and enzymes interact. The goal was to find molecules that could interfere with the function of enzymes that block viral replication.
A computational team, including scientists from the Brookhaven National Laboratory’s Computational Science Initiative (CSI), has identified 72 candidate molecules that may inhibit Mpro. Other teams have performed laboratory experiments to test the ability of these molecules to block the virus.
For example, structural studies using X-ray crystallography have revealed how candidate molecules bind to viral enzymes. Additional computer-based simulations provided details on how those interactions alter enzymes.
This paper explained how the most promising candidate, known as MCULE-5948770040, changed its shape in a way that bound to Mpro and inhibited the function of the enzyme. Future experiments will investigate whether the molecule can be developed into a new drug to treat COVID-19.
“CSI scientists in Brookhaven played a key role in the generation and analysis of large amounts of data that lead to scientific insights,” responds to a paper co-appointed by Brookhaven and Rutgers University. One of the authors, Chantenuger, said.
“The CSI people have also established a’software infrastructure’to support large-scale computations,” he said.
“Given the urgency of the pandemic,” this was a very powerful project and the level of learning during the run was very high, “Jha said.
Hubertus Van Dam of CSI, co-author of another study, agreed that he was inspired by “for me, a large team working on a new set of problems in a new set of ways.”
The team for this paper includes scientists from five national laboratories and four cooperating universities, all supported by the DOE Science Department through the National Institute of Virtual Biotechnology (NVBL). NVBL is a consortium of DOE National Laboratories focused on responding to COVID-19 and is funded by the Coronavirus CARES Act.
Kirstin Kriesvandam, CSI Director of Brookhaven, was the leader in Brookhaven’s role in the NVBL medical treatment project.
“An important weapon of our weapons in the fight against COVID-19 is medicine to treat infected people,” she said.
“The NVBL Medical Treatment Project has combined the power of DOE scientists with key and computational facilities to discover new COVID treatments,” she added.
“This paper not only explains some of our successes, but also gives us a glimpse behind the scenes of the scientific ingenuity needed to enable those exciting discoveries,” she concludes. I attached it.
This study was also supported by the DOE-Exascale Computing Project.
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