Supercomputers and models aided researchers in understanding enzymes that metabolize cocaine, potentially before molecules of the addictive drug hit the brain. And the use of models has helped researchers push ahead to develop treatments for cocaine overdose and abuse.
Researchers from the University of Kentucky modeled the pharmacokinetics of cocaine and gauged the impact of their enzymes in the bloodstream. As part of the study, the researchers ran in silico experiments with the models on supercomputers from IBM ($IBM) and Dell ($DELL), according to their article in PLoS Computational Biology. The group is among a pack of labs working on anti-cocaine remedies, and the researchers point out that the FDA has yet to approve such a treatment.
The UK group has designed enzymes for the job of metabolizing cocaine, with each enzyme able to degrade thousands of molecules of the drug every minute. Their model could aid in the creating of enzyme drugs for other addictive substances, as well as provide a foundation for modeling enzyme-based treatments that remove other drug-related toxins from the body, according to the group's release.
- here's the release
- get more in the PLoS article