The Joint Science and Technology Office announced this week that its basic research program, Toxicant Penetration and Scavenging (TPS), provided an important new understanding of toxin mechanisms.
The findings have since been published in the Journal of Physical Chemistry B article, “Octa-Coordination and the Aqueous Ba2+ Ion.”
The TPS study is focused on determining the structure-property relationships that govern the interaction of biological gels and membranes with specific chemical and biological threats. Information gathered from these studies is applied to the design of synthetic mimics to sequester, remove and stop the transport of agents, which is essential for the treatment of broad classes of molecular toxins.
A research venture within TPS successfully characterized the hydration properties of a universal blocker of potassium ion channels, the aqueous barium Ba2+ ion. This result is an important contribution that enables the development of new medical countermeasures (MCMs) that rely upon modulation of ion channel support.
“By combining and applying atomistic modeling tools, statistical mechanical theory, ab initio molecular dynamics simulations and electronic structure methods, researchers evaluated the interactions of this blocker in a biological ion channel and defined the predominant physics of interaction and functional relationship. This is important because peptide toxins mimic Ba2+ and water is the reference environment for the disruption of ion channels,” the report concludes.