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Polyphosphoesters (PPEs) are versatile polymers utilized in tissue engineering, as electrolytes, or flame retardants, but copolymers of different PPE subclasses are hardly explored. Here, the authors report general protocols for the organocatalyzed copolymerization of four different PPE subclasses, resulting in copolymers with varying amphiphilicity and gradient strength.
High-performance liquid chromatography is widely used to characterise pH-triggered drug release from nanomaterials, but is limited by the specific physicochemical properties of the analytes. Here, the authors investigate the application of surface plasmon resonance biosensing, nuclear magnetic resonance spectroscopy, and capillary electrophoresis to evaluate the release kinetics of diverse drugs from a polymeric drug delivery system.
The isoperfluoropropyl group (i-C3F7) is an analogue of the trifluoromethyl group (CF3) featuring a stronger electron-withdrawing effect and more steric hindrance, giving it a unique role in synthetic chemistry, however, direct isoperfluoropropylation remains challenging. Here, the authors develop a highly reactive electrophilic hypervalent-iodine based i-C3F7 reagent and demonstrate its use for the efficient isoperfluoropropylation of aromatic C–H bonds.
Using metal coordination to assemble carbon nanodots (CND) into clusters can enhance their photophysical properties for applications in sensing and biomedicine. Here, carboxylate groups on the surface of carbon nanodots serve as ligands for the coordination of manganese ions, enabling the assembly of optically and magnetically active CND clusters in a one-step microwave-assisted synthesis in water.
Bicyclic boronates are present in various bioactive molecules and functional materials, however, the efficient construction of this skeleton mainly relies on transition-metal-catalyzed processes. Here, the authors develop a practical preparation of bicyclic boronates via metal-free heteroatom-directed alkenyl sp2-C–H borylation and apply it to the synthesis of antibacterial agent QPX7728.
Blue copper proteins serve as models for understanding how proteins tune metal binding properties, however, the mechanism through which they do so remains unclear. Here, the authors investigate carbon-deuterium bond vibrations in Nostocplastocyanin to study key copper-ligand interactions in different redox states, and reveal specific impacts of perturbation to the cupredoxin scaffold on copper coordination and the redox properties of plastocyanin.
Dynamic nuclear polarization is a technique to enhance NMR signals, often achieved by continuous-wave irradiation of the samples. Here, the authors create large polarization gradients by using high-power chirped inversion pulses at 94 GHz at an average power of a few hundred mW with fast build-up times, reaching NMR signal enhancements of up to 340.
Understanding adsorption reactions at solid–water interfaces is key to enabling important chemical separations; however, when such surfaces are confined in nanopores, nanoconfinement effects on surface chemistry are difficult to predict. Here, X-ray absorption fine structure spectroscopy and operando flow microcalorimetry are used to determine the effects of nanoconfinement on the energetics and coordination environments of trivalent lanthanides adsorbed on alumina surfaces within nanopores.
Virtual screening methods for drug discovery typically rely on static structures and lack efficient incorporation of dynamic information exhibited in experimental electron densities. Here, the authors develop an approach utilizing multi-resolution experimental electron density maps to screen docking poses, with the effectiveness demonstrated in both the improvement of active compound enriching exhibited in the test using DUD-E data set and the identification of four inhibitors of Covid-19 3CLpro with IC50 of up to 1.9 μM.
Synthesis of the bioactive [6-6-6]-tricyclic diterpene skeleton has been developed using a biomimetic cyclization-oxidation strategy, however, the long oxidation steps hinder the total efficiency of the synthesis. Here, the authors develop a radical cyclization initiated from the C-ring using an oxidation-cyclization strategy in order to shorten the synthesis.
Fluorescent labeling of proteins by fluorophore Prodan is a useful tool to measure protein conformational changes via color switching, however, structure-based rules that predict where to emplace fluorophores that elicit robust fluorescent responses are challenging to establish. Here, the authors investigate mutated glucose-binding proteins labeled with Prodan derivatives, and uncover a mechanism for Prodan ligand-mediated color switching that enables structure-based biosensor design using specific steric interactions between fluorophore and protein.
Metallic nanoparticles are widely explored for boosting light-matter coupling of 2D materials, however, the target area for nanoparticle deposition is typically restricted to either the top or the bottom of 2D flakes. Here, the authors show tunable, edge-specific nanoparticle decoration using a laser, achieving arrays of silver nanoparticles that are self-limited in size along tungsten diselenide nanoribbon edges.
Conventional structure-based design of Mpro inhibitors of SARS-CoV-2 often starts from the structural information of Mpro and their binders; however, the continual rise of resistant strains requires innovative routes to discover new inhibitors. Here, the authors develop a DNA-encoded chemical library screening to produce non-covalent, non-peptidic small molecule inhibitors for SARS-CoV-2 Mpro independently of preliminary knowledge regarding suitable starting points.
NMR relaxometry can provide information on paramagnetic as well as diamagnetic compounds in solution by analyzing nuclear-spin relaxation times, and, operated at ultra-low magnetic fields, slow processes can be studied. Here, the authors employ zero and ultra-low magnetic fields using an atomic magnetometer as a simple, portable, robust, inexpensive, and sensitive tool to analyze chemical solutions and biofluids.
Serine hydroxymethyltransferase (SHMT) is a pyridoxal 5’-phosphate (PLP)-dependent enzyme and a promising drug target, however, PLP-dependent catalysis remains underexplored. Here, the authors report joint X-ray/neutron structures of Thermus thermophilus SHMT in the internal aldimine state and in complex with L-serine substrate trapped at the peripheral binding site, revealing positions of hydrogen atoms, assigning the protonation states and electrical charges of residues, and proposing a catalytic mechanism.
Interactions of proteins or polypeptides with different secondary structures can be studied in a mixture by nanoscale infrared spectroscopy, however, this technique remains challenging for polypeptides with similar secondary structures. Here, the authors demonstrate clear discrimination of two polypeptides from a mixture by scattering-type scanning near-field optical microscopy when one of the components is labeled with 13C- and 15N-isotopes.
Single-walled carbon nanotubes are a promising material for optical applications, but large band gap modulations remain challenging to realize. Here, the authors functionalize single-walled carbon nanotubes using 1,4-diiodooctafluorobutane, achieving a shift in the material’s photoluminescence to wavelengths of 1320 nm.
Metal–organic frameworks containing rotatable dipolar linkers are of interest for sensor systems and in gas separation. Here, the authors investigate the molecular rotor behaviour of benzothiadiazole units in the carboxylate-based MOFs ZJNU-40 and JLU-Liu30 using dielectric spectroscopy and computational simulations.
The polyhistidine 6XHis motif is a ubiquitous protein purification tag, but, despite its popularity, protein structures encompassing metal-bound 6XHis are rare. Here, the authors report the crystal structure of a single-chain variable fragment antibody in which a combination of C-terminal tags form a tetrameric polyhistidine motif stabilized by eight cobalt (II) ions.
Chemical depolymerization is a promising approach to recycle plastic waste, but complete depolymerization is energy-intense. Here, the authors show upcycling of mixed plastic waste to highly-crosslinked, reprocessable vitrimers through incomplete depolymerization using glycerol as a cleaving agent.
