Unique international “Zoom” collaboration to develop treatments for COVID-19

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In March 2020, the World Health Organization declared a global COVID-19 pandemic, and the UK announced a strict national blockade. When the Oxford University scientists returned home, they turned on their computers and helped develop new drugs for SARS-CoV-2, the virus that causes COVID-19.

NS International CooperationWith the participation of 29 scientists from around the world, we focused on understanding how SARS-COV-2 makes worker proteins. Molecular level This allowed us to develop a new antiviral drug and block its production. We all work from home, but we meet at Zoom every week to fight this terrible disease.

“If scientists can develop new molecules that bind more strongly than these natural substrates, they can prevent the virus from killing in this way. Blocking the knife blocks replication of the virus, which is HIV and an effective strategy for treating other viral diseases like hepatitis, said Oxford University professor or Chris Scofield professor of chemistry.

Despite the record breaking successful development of vaccines, there are no drugs specifically designed for COVID-19, but they are urgently needed.

When SARS-CoV-2 enters healthy human cells, the virus’s own genetic material controls the infected cell’s mechanism, forcing it to make a new copy of the virus.

The new virus begins as a long protein that splits into functional units. First the cleavage catalyst or “protease” cleaves itself, then it cleaves in several other places.

SARS-CoV-2 has two molecular machines or proteases that resemble “molecular scissors”. The main protease or one of it, abbreviated as “Mpro”, cleaves at 11 or more of these cleavage sites.

Professor Morris and his colleagues used a 3D structure obtained by irradiating crystals of the main proteases of SARS-CoV and SARS-CoV-2 with a computer model of SARS-CoV-2M. I was able to develop.Professional Bind to this 11 interface. These models provided important insights into how these viral Ms occur.Professional The work of the “molecular scissors”.

“The remarkable thing about this collaboration, involving 29 scientists from all over the world, is that all meetings are completely virtualized and many employees have not yet met in person.” University of Oxford. Said Professor Garrett M. Morris.

Based on this knowledge, they then tried using computer techniques to design a new molecule that could bind even more strongly than the natural cleavage site. Using a computer to weed out over 200 trillion ways Virus Out of Maturity.

All 11 interfaces and 4 of these designed peptides were synthesized and tested in the laboratory of Professor Chris Schofield of the Institute of Chemistry at the University of Oxford. Experiments have shown that the newly developed peptide not only binds to the molecular scissors, but also blocks the substrate and actually inhibits M.Professional..

Scientists have also performed an extensive analysis of the hundreds of published 3D structures of small molecules bound to Mpro to predict how inhibitors developed by COVID Moonshot will bind, and they have shed light on how the “molecular key” is involved in the ” molecular lock ”by M fits.Professional, And use these findings to propose design methods for a new drug to treat COVID-19.

A variety of computational techniques have been used to create the overall picture from SARS-CoV-2 Mpro to comparative molecular modeling. Molecular Dynamics, Interactive Molecular Dynamics Virtual Reality, Quantum Mechanics, Computational Peptide Design, Protein-Ligand Docking, Protein-Peptide Docking, and Protein-Ligand Interaction Analysis.


Interactive Virtual Reality launches new drug design tool for COVID-19


For more informations:
HT Henry Chan et al., Discovery of SARS-CoV-2-Mpro-Peptide Inhibitors from Substrate and Ligand Binding Modeling, Chemical science (2021). DOI: 10.1039 / D1SC03628A

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Oxford University

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