July 28, 2010
Where Do The Drugs Go?
Drug delivery inside the body is a complicated process. Compounds travel through a maze of aqueous solutions, lipid membranes, and barriers between the blood and tissues like the brain. Research reported in the American Institute of Physics publication the Journal of Chemical Physics presents a theoretical model that accurately predicts the hydration free energy (HFE) of a wide variety of organic compounds.
"HFE determines solubility and allows accurate prediction of a compound's path in a complex environment," says author Maxim Fedorov of the Max Planck Institute for Mathematics in the Sciences. "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."
The ultimate goal is to predict the movement of a compound in a complex environment and to screen large databases of candidate compounds for desirable characteristics. In addition to the pharmaceutical applications, Fedorov sees potential application in modeling the environmental flow of agricultural chemicals or industrial pollutants.
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