Collaborative study focuses on using computer algorithms to find … – Virginia Tech

Finally, the functionalized molecules were tested against live SARS-CoV-2 in a veterinary college laboratory by Weger-Lucarelli and his team.

Initial virtual screening of the existing database identified a parent compound that was expected to inhibit the protease of SARS-CoV-2, Weger-Lucarelli said. Then the data-driven framework altered the structure of that molecule to enhance that activity. We compared those side by side to show that this new compound that was expected to be more potent against SARS-CoV-2 than the parent compound was, in fact, more potent against SARS-CoV-2.

The process to develop and test a functionalized molecule against COVID-19 has many potential applications even beyond mitigation of COVID-19. Studies are ongoing among the team to employ the same type of research to find functionalized molecules that may be able to treat hepatitis E, dengue fever and chikungunya, the latter two being mosquito-borne illnesses.

Another direction were going in is that were targeting proteases and enzymes from other viruses and trying to design other new molecules, Lowell said.

The algorithm process also has potential in non-biological uses, Deshmukh said. The approach is very versatile and is being applied to functionalize and design other materials such as metal organic frameworks (MOFs), glycomaterials, polymers, etc., the paper states.

The assembled interdisciplinary team is planning to continue its collaborations.

None of us could do this work without the other people in this collaboration, Weger-Lucarelli said.

This is a great example of the synergy between going from computational prediction to chemical synthesis to testing in viruses, Brown said, and how we at Virginia Tech are really emphasizing that interplay between these three areas and taking that to the next level to develop strong collaborative teams.

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