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Four end-functionalized star polymers that could attenuate the flow of ionic currents across biological ion channels were first de novo designed computationally, then synthesized and tested experimentally on mammalian K+ channels. The 4-arm ethylene glycol conjugate star polymers with lysine or a tripeptide attached to the end of each arm were specifically designed to mimic the action of scorpion toxins on K+ channels. Molecular dynamics simulations showed that the lysine side chain of the polymers physically occludes the pore of Kv1.3, a target for immuno-suppression therapy. Two of the compounds tested were potent inhibitors of Kv1.3. The dissociation constants of these two compounds were computed to be 0.1 μM and 0.7 μM, respectively, within 3-fold to the values derived from subsequent experiments. These results demonstrate the power of computational methods in molecular design and the potential of star polymers as a new infinitely modifiable platform for ion channel drug discovery. [ABSTRACT FROM AUTHOR]

Titanomagnetite is widely distributed in nature, and has potentials in environmental remediation. Nanometric titanomagnetite particles were usually prepared via soft chemistry routes in aqueous solutions. Herein a novel soft chemistry route carried out in a deep eutectic solvent (DES) comprising choline chloride and urea in a molar ratio of 1:2 was successfully developed to make titanomagnetite nanoparticles (Fe 2.5 Ti 0.5 O 4 -DES, ~30 nm). The chemical composition analyzed by different methods revealed that Fe 2.5 Ti 0.5 O 4 -DES nanoparticles possess the Ti-rich core and Fe-rich shell. The Fe 2.5 Ti 0.5 O 4 -DES nanoparticles exhibited enhanced activities in catalytic decomposition of H 2 O 2 and oxidative degradation of organic contaminants at circumneutral pH values and room temperature, which was mainly attributed to the increased content of ferrous (Fe2+) ions upon substitution of Ti4+ for ferric (Fe3+) ions in spinel structure of magnetite. Unlabelled Image • Synthesis of titanomagnetite magnetic nanoparticles (TMMNPs) in deep eutectic solvent • TMMNPs have Ti-rich core and Fe-rich shell. • TMMNPs exhibited enhanced catalytic activity due to increased Fe2+ content. [ABSTRACT FROM AUTHOR]