As much as drug-delivery researchers believe they have a good handle on what goes on inside the cells in which they're releasing their various devices and therapeutics, much of it is guesswork, too. Between lipid membranes, aqueous solutions, barriers between the blood and brain, it is, simply put, kind of a mess in there.
Researchers at the Max Planck Institute think they've found a theoretical model that accurately predicts the hydration free energy (HFE) of a number of compounds. "HFE determines solubility and allows accurate prediction of a compound's path in a complex environment," says author Maxim Fedorov. "For example, in passive transport, you want to know that the compound will cross a lipid layer into the aqueous environment inside a cell rather than moving back into the surrounding aqueous environment."
Federov's model is able to predict, cheaply and quickly, the movement of a number of compounds in a complex environment. The idea is to, eventually, create a database of candidate compounds that can be chosen for their ability to navigate the body in desirable ways.
- check out this article for more on the research