A Cal Poly student and professor are testing molecular compounds that could potentially be used in a COVID-19 treatment drug.
After discovering the structure of a critical protein COVID-19 uses to replicate, published by a group from Lubeck University in Germany, computer science sophomore McClane Howland and medicinal chemistry professor Scott Eagon have been collaborating to test molecules that could prevent the virus from replicating.
“The idea is, if a virus has a protein a human doesn’t have, and I can make a drug that attacks that protein, then I can slow down the infection or kill the virus,” Eagon said.
Researchers from around the world have been searching for a treatment using drugs that are already on the market.
Howland and Eagon are using a different approach, instead trying to find a treatment from the molecular compounds of readily available materials. This way, if a compound was found to be an effective treatment, it could be more easily mass produced because it has already been made before.
Howland and Eagon began by listing all the molecules of materials that are currently available for purchase from manufacturers, and then narrowed down the list to molecules that could be safely ingested by humans. The resulting 7.5 million compounds were tested through a computer simulation and given an energy score.
The higher the score, the more effective a compound is in inhibiting the COVID-19 replication protein’s function, according to Eagon.
Using Cal Poly’s Massively Parallel Accelerated Computing (MPAC) Lab, Howland applied his programming knowledge to write a code that coordinated approximately 30 computers to run multiple simulations simultaneously, allowing him to produce 7.5 million tests in two weeks, instead of months.
The tests yielded about 24 promising compounds, and Howland and Eagon are currently ordering the compounds from manufacturers and will then send them to the group from Lubech University for further testing.
The next steps
The team said they anticipate many obstacles ahead.
“There’s a really low likelihood that you actually find something that works,” Howland said. “It’s kind of a one in a million [chance].”
Even if one of the 24 promising compounds does prove to be extremely effective in further tests, it might not hit the market until after a coronavirus vaccine is available, according to Eagon, although that timeline depends on whether an emergency request to skip clinical trials would be granted.
“That would be extreme,” Eagon said. “But these are extreme times.”
Even if an effective treatment is produced, it may only be administered to individuals who cannot be vaccinated, such as those with compromised immune systems. Even so, it would still provide desperately needed relief for many individuals.
“McClane and I feel like if we can help in any way, even if it’s a million-to-one shot, we want to be a part of that effort,” Eagon said.