There are promising new lab results in an award-winning effort to find natural compounds that are therapeutic against the COVID-19 virus.

So far, 35 of the 125 naturally occurring compounds identified by computer at the University of Alabama at Huntsville (UAH) to have potential against COVID-19 that have shown computational efficacy are undergoing first-batch testing at University of Tennessee Health Sciences Center Regional Biocontainment Laboratory (UTHSC RBL) this is the next step in the process of becoming a drug.

The 125 candidate compounds were discovered as part of award-winning computer research conducted by the laboratory of Dr. Jerome Baudry, Ms. Pei-Ling Chan Chair of the UAH Department of Biological Sciences, which is part of the system of the University of Alabama.

In a partnership between the Baudry laboratory and Hewlett Packard Enterprise (HPE), the HPE Cray Sentinel supercomputer was used to screen 125 candidates from an initial batch of 50,000 potential naturally occurring compounds.

“There is very good news about vaccine developments, and it’s great, but it’s important that we continue to work on other pharmaceuticals,” said Dr Baudry. “It’s kind of like the flu, where there are vaccines and there are pharmaceuticals, and they work together, not against each other. And what we’ve learned here will be invaluable in answering your questions. other similar crises, if and when they occur in the future. “

Computer research was based on certain data produced by the Oak Ridge National Laboratory (ORNL), which is leading an international effort to find therapeutic drugs to fight COVID. The Baudry Lab is also involved in these efforts.

“We used some of the data produced by ORNL and basically added value to it,” says Dr Baudry. “While unique in many ways – our focus on natural products, for example – it’s important to note that our project is still part of the national COVID-19 research effort.”

In Memphis, the RBL UTHSC classified at biosafety level 3 led by Dr Colleen Jonsson is testing candidate compounds for the ability of chemicals to kill the virus and / or prevent cell infections, says Dr Baudry.

“They use live viral infections of living cells grown in the equivalent of Petri dishes,” he says. “Chemicals that will have a good profile can then be tested in animal models using mice.”

This first group will be tested by RBL employees at multiple doses and strengths to ensure statistical accuracy, explains Dr Baudry.

“Chemicals that work well, if any, will be tested in animal models,” he says. “If we don’t have enough promising test results, we can move on to the next batch of chemicals that are calculated to be of interest.”

Dr. Baudry’s research recently won one of five 2020 awards HPC Hyperion Excellence in Innovation Award from 62 applications. The award recognizes outstanding achievements by users of high performance computing (HPC), including simulation, AI and other advanced analytics, quantum computing, and other methods and technologies. The winners were selected by independent judges primarily on the basis of the demonstrated or projected impact of the innovation on science or engineering.

“Hyperion, the sponsor of the award, is the industry’s most respected group of supercomputing experts,” says Dr Baudry. “I was very surprised with the price because I didn’t even know we had been considered.”

Nominations come from the HPC industry, so even being nominated is a sign of recognition, he says.

“I was both very happy and very humbled. It sounds corny, but it’s true,” says Dr Baudry.

“I’ve received awards and accolades before, but it’s certainly the most important recognition of my career so far, as it rewards a team rather than an individual. And so, it’s not just the results we obtained that were recognized, but how they were obtained: in a collaborative and multidisciplinary project involving science, communication, biology, physics, chemistry and, of course, supercomputers.

Presented as part of the 2020 International Conference for High Performance Computing, Networking, Storage and Analytics, the awards recognize HPC innovations in science, engineering and data analytics, including public sector scientific breakthroughs and public or private sector returns on investment. They showcase HPC achievements in various environments such as traditional HPC centers, enterprise data centers and cloud computing platforms, as well as quantum computing. Dr Baudry says the high degree of professional cooperation in the fight against COVID is remarkable.

“As terrible as this Covid19 crisis is, the way we have all come together in research has been amazing,” he says. “In my nearly 25 years of carrying out and directing scientific research, I have never experienced anything like this.”

The effort is unique for its level of collaboration, he says.

“There are no competitors, only collaborators, and a unique sense of usefulness which is absolutely wonderful,” says Dr Baudry.

“It was perhaps the most important experience of my professional life. It reminded me of what I read during space exploration in the 60s. There is nothing we cannot do when we work together. “