Dipole-Dipole and Anion-π Interaction Manipulation Synergistically Enhance Intrinsic Antibacterial Activities of AIEgens.

Pathogenic bacteria infections, especially multidrug resistant bacteria infections have aroused worldwide attention due to their severe threats to human beings. Thus, the development of highly effective antibacterial reagents is very important. However, the design of antimicrobials is still quite challenging for the lack of a universal design strategy.

Alkene insertion reactivity of a -carboranyl-substituted 9-borafluorene.

The synthesis of 9-borafluorene with an electron-withdrawing -carboranyl substituent and its reactions with a series of alkenes are described. The -carboranyl substituent is bonded one of the cluster carbon atoms to the boron atom of the 9-borafluorene moiety. In all cases, the reactions afford partly saturated analogs of borepins ( 6,7-dihydroborepins) by unprecedented alkene insertion into the endocyclic B-C bond of the borole ring.

Shape-Reconfigurable Ferrofluids.

Ferrofluids (FFs) can adapt their shape to a magnetic field. However, they cannot maintain their shape when the magnetic field is removed. Here, with a magneto-responsive and reconfigurable interfacial self-assembly (MRRIS) process, we show that FFs can be structured by a magnetic field and maintain their shape, like solids, after removing the magnetic field.

Privacy-preserving for assembly deviation prediction in a machine learning model of hydraulic equipment under value chain collaboration.

Hydraulic equipment, as a typical mechanical product, has been wildly used in various fields. Accurate acquisition and secure transmission of assembly deviation data are the most critical issues for hydraulic equipment manufacturer in the PLM-oriented value chain collaboration. Existing deviation prediction methods are mainly used for assembly quality control, which concentrate in the product design and assembly stage.

Enhanced catalysis of radical-to-polysulfide interconversion increased sulfur vacancies in lithium-sulfur batteries.

The practical application of lithium-sulfur (Li-S) batteries is seriously hindered by severe lithium polysulfide (LiPS) shuttling and sluggish electrochemical conversions. Herein, the CoS/MoS heterojunction as a model cathode host material is employed to discuss the performance improvement strategy and elucidate the catalytic mechanism. The introduction of sulfur vacancies can harmonize the chemisorption of the heterojunction component.

Release of methane from nanochannels through displacement using CO.

In this work, we investigate the release of methane in quartz nanochannels through the method of displacement using carbon dioxide. Molecular dynamics (MD) simulations and theoretical analysis are performed to obtain the release percentage of methane for nanochannels of various diameters. It is found that both the pressure of CO and the channel size affect the release percentage of methane, which increases with increasing pressure of CO and channel diameter.

Precise and long-term tracking of mitochondria in neurons using a bioconjugatable and photostable AIE luminogen.

Tracking mitochondrial movement in neurons is an attractive but challenging research field as dysregulation of mitochondrial motion is associated with multiple neurological diseases. To realize accurate and long-term tracking of mitochondria in neurons, we elaborately designed a novel aggregation-induced emission (AIE)-active luminogen, TPAP-C5-yne, where we selected a cationic pyridinium moiety to target mitochondria and employed an activated alkyne terminus to achieve long-term tracking through bioconjugation with amines on mitochondria. For the first time, we successfully achieved the accurate analysis of the motion of a single mitochondrion in live primary hippocampal neurons and the long-term tracking of mitochondria for up to a week in live neurons.

Tumor-derived exosomes co-delivering aggregation-induced emission luminogens and proton pump inhibitors for tumor glutamine starvation therapy and enhanced type-I photodynamic therapy.

Although promising, the efficiency of aggregation-induced emission luminogens (AIEgens)-based photodynamic therapy (PDT) is limited by cellular glutathione (GSH). GSH is not a terminal reducing agent but it can be oxidized and subsequently reduced to its original state by reductases to further participate in antioxidant activity. It is therefore imperative to control GSH for effectively inducing oxidation within tumor cells.

Chiral assembly of organic luminogens with aggregation-induced emission.

Chirality is important to chemistry, biology and optoelectronic materials. The study on chirality has lasted for more than 170 years since its discovery. Recently, chiral materials with aggregation-induced emission (AIE) have attracted increasing interest because of their fascinating photophysical properties.

An aggregation-induced emission platform for efficient Golgi apparatus and endoplasmic reticulum specific imaging.

As two important subcellular organelles in eukaryotic cells, the Golgi apparatus (GA) and endoplasmic reticulum (ER) have recently captivated much interest due to their considerable importance in many biofunctions and role as critical biomarkers for various diseases. The development of efficient GA- and ER-specific probes is of great significance, but remains an appealing yet significantly challenging task. Herein, we reported for the first time the construction of an aggregation-induced emission (AIE) platform for GA and ER fluorescent probes, termed as AIE-GA and AIE-ER, by facile synthesis and simple functionalization.

Near-infrared luminescent probes for bioimaging and biosensing.

Fan Zhang and Ben Zhong Tang introduce the themed issue on Near-infrared luminescent probes for bioimaging and biosensing.

Interfacial Interactions within Amyloid Protein Corona Based on 2D MoS Nanosheets.

The interfacial interaction within the amyloid protein corona based on MoS nanomaterial is crucial, both for understanding the biological effects of MoS nanomaterial and the evolution of amyloid diseases. The specific nano-bio interface phenomenon of human islet amyloid peptide (hIAPP) and MoS nanosheet was investigated by using theoretical and experimental methods. The MoS nanosheet enables the attraction of hIAPP monomer, dimer, and oligomer on its surface through van der Waals forces.

Tunable Linear and Nonlinear Optical Properties from Room Temperature Phosphorescent Cyclic Triimidazole-Pyrene Bio-Probe.

Organic materials with multiple emissions tunable by external stimuli represent a great challenge. TTPyr, crystallizing in different polymorphs, shows a very rich photophyisics comprising excitation-dependent fluorescence and phosphorescence at ambient conditions, and mechanochromic and thermochromic behavior. Transformation among the different species has been followed by thermal and X-ray diffraction analyses and the emissive features interpreted through structural results and DFT/TDDFT calculations.

Theoretically probing the possible degradation mechanisms of an FeNC catalyst during the oxygen reduction reaction.

For the FeNC catalyst widely used in the oxygen reduction reaction (ORR), its instability under fuel cell (FC) operating conditions has become the biggest obstacle during its practical application. The complexity of the degradation process of the FeNC catalyst in FCs poses a huge challenge when it comes to revealing the underlying degradation mechanism that directly leads to the decay in ORR activity. Herein, using density functional theory (DFT) and ab initio molecular dynamics (AIMD) approaches and the FeN moiety as an active site, we find that during catalyzing the ORR, Fe site oxidation in the form of *Fe(OH), in which 2OH* species are adsorbed on Fe on the same side of the FeN plane, results in the successive protonation of N and then permanent damage to the FeN moiety, which causes the leaching of the Fe site in the form of Fe(OH) species and a sharp irreversible decline in the ORR activity.

Organocatalytic asymmetric synthesis of α-amino esters from sulfoxonium ylides.

Described here is the first organocatalytic asymmetric N-H insertion reaction of α-carbonyl sulfoxonium ylides. Without a metal catalyst, this reaction represents an attractive complement to the well-established carbene insertion reactions. As a stable surrogate of diazocarbonyl compounds, sulfoxonium ylides reacted with a range of aryl amines to provide efficient access to α-aryl glycines with excellent enantiocontrol in the presence of a suitable chiral phosphoric acid catalyst.

Entropy of stapled peptide inhibitors in free state is the major contributor to the improvement of binding affinity with the GK domain.

Stapled peptides are promising protein-protein interaction (PPI) inhibitors that can increase the binding potency. Different from small-molecule inhibitors in which the binding mainly depends on energetic interactions with their protein targets, the binding of stapled peptides has long been suggested to be benefited from entropy. However, it remains challenging to reveal the molecular features that lead to this entropy gain, which could originate from the stabilization of the stapled peptide in solution or from the increased flexibility of the complex upon binding.

Mechanistic study on the reaction of pinB-BMes with alkynes based on experimental investigation and DFT calculations: gradual change of mechanism depending on the substituent.

Transition metal-free direct and base-catalyzed 1,2-diborations of arylacetylenes using pinB-BMes provided a /-isomeric mixture of diborylalkenes. The kinetic analysis showed that the reaction rate and isomer ratio were affected by reaction conditions and substituents on the aryl ring. DFT calculations indicated that direct addition proceeded the interaction of acetylene-π with the BMes fragment.

An unusual formal migrative cycloaddition of aurone-derived azadienes: synthesis of benzofuran-fused nitrogen heterocycles.

Aurone-derived azadienes are well-known four-atom synthons for direct [4 + ] cycloadditions owing to their s- conformation as well as the thermodynamically favored aromatization nature of these processes. However, distinct from this common reactivity, herein we report an unusual formal migrative annulation with siloxy alkynes initiated by [2 + 2] cycloaddition. Unexpectedly, this process generates benzofuran-fused nitrogen heterocyclic products with formal substituent migration.

Nucleophilic reactivity of the gold atom in a diarylborylgold(i) complex toward polar multiple bonds.

A di(-tolyl)borylgold complex was synthesized the metathesis reaction of a gold alkoxide with tetra(-tolyl)diborane(4). The resulting diarylborylgold complex exhibited a Lewis acidic boron center and a characteristic visible absorption that arises from its HOMO-LUMO excitation, which is narrower than that of a previously reported dioxyborylgold complex. The diarylborylgold complex reacted with isocyanide in a stepwise fashion to afford single- and double-insertion products and a C-C coupled product.

Unusual light-driven amplification through unexpected regioselective photogeneration of five-membered azaheterocyclic AIEgen.

Developing versatile synthetic methodologies with merits of simplicity, efficiency, and environment friendliness for five-membered heterocycles is of incredible importance to pharmaceutical and material science, as well as a huge challenge to synthetic chemistry. Herein, an unexpected regioselective photoreaction to construct a fused five-membered azaheterocycle with an aggregation-induced emission (AIE) characteristic is developed under mild conditions. The formation of the five-membered ring is both thermodynamically and kinetically favored, as justified by theoretical calculation and experimental evidence.

Fluorescent polymer cubosomes and hexosomes with aggregation-induced emission.

Fluorescent polymer cubosomes and hexosomes with aggregation-induced emission (AIE) were prepared from amphiphilic block copolymers PEG--PTPEMA where the hydrophobic block PTPEMA was a polymethacrylate with tetraphenylethene (TPE) as the AIE side group. Four highly asymmetric block copolymers with hydrophilic block weight ratio ≤ 20% were synthesized. Cubosomes and hexosomes with strong fluorescence emission were obtained by nanoprecipitation of polymers with < 9% in dioxane/water and THF/water systems.

Structural and process controls of AIEgens for NIR-II theranostics.

Aggregation-induced emission (AIE) is a cutting-edge fluorescence technology, giving highly-efficient solid-state photoluminescence. Particularly, AIE luminogens (AIEgens) with emission in the range of second near-infrared window (NIR-II, 1000-1700 nm) have displayed salient advantages for biomedical imaging and therapy. However, the molecular design strategy and underlying mechanism for regulating the balance between fluorescence (radiative pathway) and photothermal effect (non-radiative pathway) in these narrow bandgap materials remain obscure.

Construction of diverse peptide structural architectures chemoselective peptide ligation.

Herein, we report the development of a facile synthetic strategy for constructing diverse peptide structural architectures chemoselective peptide ligation. The key advancement involved is to utilize the benzofuran moiety as the peptide salicylaldehyde ester surrogate, and Dap-Ser/Lys-Ser dipeptide as the hydroxyl amino functionality, which could be successfully introduced at the side chain of peptides enabling peptide ligation. With this method, the side chain-to-side chain cyclic peptide, branched/bridged peptides, tailed cyclic peptides and multi-cyclic peptides have been designed and successfully synthesized with native peptidic linkages at the ligation sites.