Ex Vivo and in Vivo Evaluation of Dodecaborate-Based Clusters Encapsulated in Ferumoxytol Nanoparticles

Host-guest interactions represent a growing research area with recent work demonstrating an ability to chemically manipulate both host molecules as well as guest molecules to vary the type and strength of bonding. Much less is known about the interactions of guest molecules and hybrid materials containing similar chemical features to typical macrocyclic hosts. This work uses in vitro and in vivo kinetic analyses to investigate the interaction of closo-dodecahydrododecaborate derivatives with ferumoxytol, an iron oxide nanoparticle with a carboxylated dextran coating. We find that several boron cluster derivatives can become encapsulated into ferumoxytol and the lack of pH dependence in these interactions suggests that ion pairing, hydrophobic/hydrophilic, or hydrogen bonding are not the driving force for encapsulation in this system. Biodistribution experiments in BALB/c mice show that this system is nontoxic at the reported dosage and demonstrate that encapsulation of dodecaborate-based clusters in ferumoxytol can alter the biodistribution of guest molecules.

An investigation on the structures of Sc2B8 clusters by a combination of the genetic algorithm and density functional theory (GA-DFT) and its CO-adsorption

The structures of Sc2B8 were investigated by a combination of genetic algorithm (GA) with PBE functional (GA-DFT). Its CO-adsorption were studied by calculations with PBE functional. Many structures include local minimum and global minimum structures were determined. The structural parameters, relative energy, energetic properties, dissociation energy were reported. Results indicated that CO molecule can be adsorbed at many positions of these clusters. Scandium doped boron cluster can be used to produce materials that can treat CO gas by adsorption method.