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Evidence on the association between dietary nutrient-wide intake and cardiovascular disease (CVD) is inconclusive. Therefore, we systematically assessed the association between dietary intake of 29 nutrients and CVD risk using a nutrient-wide association study. Data were obtained from 7878 Chinese adults participating in the China Health and Nutrition Survey (CHNS) wave 2004-2015. We estimated the association of 29 nutrients with CVD risk. Significant findings were replicated in the National Health and Nutrition Examination Survey (NHANES). Four nutrients (selenium, vitamin A, carotenoids, and total protein) were significantly associated with CVD risk in the CHNS. The hazard ratio (HR) and 95% confidence interval (CI) for nutrient intake in the third tertile compared to the first tertile were 0.68 (0.51-0.90), 0.70 (0.54-0.91), 0.64 (0.50-0.83), and 0.54 (0.38-0.77), respectively. In the NHANES replication, selenium maintained a similar direction and strength of association, while the other nutrients were not replicated successfully. Our results provide support for a negative association between selenium intake and CVD risk, while the association of vitamin A, carotenoids and protein with CVD warrants further studies to confirm.

Transcriptional enhanced associate domain (TEAD) binding to co-activator yes-associated protein (YAP1) leads to a transcription factor of the Hippo pathway. TEADs are regulated by S -palmitoylation of a conserved cysteine located in a deep well-defined hydrophobic pocket outside the TEAD·YAP1 interaction interface. Previously, we reported the discovery of a small molecule based on the structure of flufenamic acid that binds to the palmitate pocket, forms a covalent bond with the conserved cysteine, and inhibits TEAD4 binding to YAP1. Here, we screen a fragment library of chloroacetamide electrophiles to identify new scaffolds that bind to the palmitate pocket of TEADs and disrupt their interaction with YAP1. Time- and concentration-dependent studies with wild-type and mutant TEAD1-4 provided insight into their reaction rates and binding constants and established the compounds as covalent inhibitors of TEAD binding to YAP1. Binding pose hypotheses were generated by covalent docking revealing that the fragments and compounds engage lower, middle, and upper sub-sites of the palmitate pocket. Our fragments and compounds provide new scaffolds and starting points for the design of derivatives with improved inhibition potency of TEAD palmitoylation and binding to YAP1., Competing Interests: The authors declare no conflict of interest., (This journal is © The Royal Society of Chemistry.)

Glutathione-responsive nanogels (CDNPs) crosslinked via crosslinker DBHD with the BRAF inhibitor dabrafenib and the COX2 inhibitor celecoxib were fabricated. The CDNPs can effectively induce tumor cell pyroptosis to activate robust antitumor immunity. Additionally, CDNPs combined with αPD-1 antibody greatly inhibited tumor growth in a melanoma mouse model with a prolonged survival time.

The photoinduced chemoselective transfer hydrogenation of unsaturated carbonyls to allylic alcohols has been accomplished using cluster-based MOFs as bifunctional visible photocatalysts. Assemblies of hexanuclear clusters [Cu 6 (dmpymt) 6 ] (1, Hdmpymt = 4,6-dimethylpyrimidine-2-thione) as metalloligands with CuI or (Ph 3 P)CuI yielded cluster-based metal organic frameworks (MOFs) {[Cu 6 (dmpymt) 6 ] 2 [Cu 2 (μ-I) 2 ] 4 (CuI) 2 } n (2), {[Cu 6 (dmpymt) 6 ] 2 [Cu 2 (μ-I) 2 ] 4 } n (3), respectively. Nanoparticles (NPs) of 2 and 3 served both as photosensitizers and photocatalysts for the highly chemoselective reduction of unsaturated carbonyl compounds to unsaturated alcohols with high catalytic activity under blue LED irradiation. The photocatalytic system could be reused for several cycles without any obvious loss of efficiency., Competing Interests: There are no conflicts to declare., (This journal is © The Royal Society of Chemistry.)

A simple and flexible strategy based on droplet microfluidics is developed for controllable fabrication of uniform magnetic SiO2 microparticles with highly-interconnected hierarchical porous structures for enhanced water decontamination. Uniform precursor water droplets containing surfactants and homogenized fine oil droplets with a relatively high volume ratio are generated from microfluidics as templates for microparticle synthesis via hydrolysis/condensation reaction. The SiO2 microparticles possess hierarchical porous structures, containing both mesopores with size of several nanometers, and well-controlled and highly-interconnected macropores with size of hundreds of nanometers. The SiO2 microparticles synergistically integrate fast mass transfer and large functional surface area for enhanced adsorption. To demonstrate the enhanced adsorption performances for organic dyes and toxic heavy metal ions, the microparticles are respectively used for removal of methylene blue in water, and modified with thiol-groups for removal of Pb2+ ions in water. Meanwhile, the microparticles can be easily recycled by magnetic field for reuse.

By choosing pyridostatin (PDS) with high thermal stabilization towards mixed-type G-quadruplexes as the monomer in dimers, three novel polyether-tethered PDS dimers (1a-c) were first synthesized and their interaction with human telomere G-quadruplex dimers (G2T1) was studied. Through the regulation of the linker length in PDS dimers, the dimer with a medium-length polyether linker (1b) showed higher binding selectivity and thermal stabilization (ΔT m = 29.5 °C) towards antiparallel G2T1 over G-quadruplex monomers (G1). Furthermore, the dimer with the longest-length polyether linker (1c) showed higher binding selectivity and thermal stabilization towards mixed-type G2T1 over mixed-type G1, c-kit 1, c-kit 2, c-myc and ds DNA. This work provides new insights into the development of G2T1 binders, especially mixed-type G2T1 binders, which could be promoted by a polymer formed with a mixed-type G-quadruplex binder. In addition, dimer 1c exhibited stronger telomerase inhibition than dimers 1a and 1b.

CeO2-x quantum dots with massive oxygen vacancies are obtained by a one-step single molecular synthesis strategy. The yield of dimethyl carbonate from CO2 and methanol is more than 5 times that for commercial CeO2 nanoparticles.

The challenge in the C-C cross-coupling of secondary and primary alcohols using acceptorless dehydrogenation coupling (ADC) is the difficulty in accurately controlling product selectivities. Herein, we report a controlled approach to a diverse range of β-alkylated secondary alcohols, α-alkylated ketones and α,β-unsaturated ketones using the ADC methodology employing a Ni(ii) 4,6-dimethylpyrimidine-2-thiolate cluster catalyst under different reaction conditions. This catalyst could tolerate a wide range of substrates and exhibited a high activity for the annulation reaction of secondary alcohols with 2-aminobenzyl alcohols to yield quinolines. This work is an example of precise chemoselectivity control by careful choice of reaction conditions.

Glass frits play an important role in the front contact electrodes of crystalline silicon (c-Si) solar cells. In this work, we developed a novel glass frit by doping Ag into a glass frit in the process of high-temperature synthesis. When the Ag paste including this novel glass frit was used as the front contact electrode of silicon solar cells, the conversion efficiency of poly-crystalline silicon (pc-Si) solar cells was improved by 1.9% compared to the glass frit without Ag. Through SEM characterisation and calculation of series resistance, we further found that the interface between Ag and Si was improved and the contact resistance of Ag and Si was greatly reduced, which were believed to be responsible for the improvement of solar cell performance. This work shows great guidance significance to develop novel and highly efficient commercial glass frits applied in solar cells in the future.

Solvothermal reactions of 5-phenylpyrimidine-2-thiol (5-phpymtH) with equimolar CuBr afforded one hexanuclear cluster [Cu 6 (μ 3 -5-phpymt) 6 ] (1) along with a tetranuclear by-product [{(Cu 2 Br)(μ-5-phpymtH)}(μ 3 -5-phpymt)] 2 (2). A two dimensional (2D) polymer [Cu 4 (μ 5 -5-phpymt) 2 (μ-Br) 2 ] n (3) was isolated from the reaction of 5-phpymtH with two equiv. of CuBr. Analogous reactions of 5-phpymtH with one or four equiv. of CuI produced one tetranuclear cluster [{Cu 2 (μ-5-phpymtH)(μ-5-phpymt)}(μ 3 -I)] 2 (4) and one 2D polymer [Cu 6 I 2 (μ 4 -I) 2 (μ 4 -5-phpymt) 2 ] n (5). Compound 1 possesses a water-wheel-shaped hexameric structure. Compound 2 has an H-shaped tetrameric structure. Compound 3 possesses a 2D network in which unique 1D [Cu 8 (μ-Br) 2 (μ 5 -5-phpymt) 4 ] n chains are connected by μ-Br - ions. Compound 4 has another tetrameric structure in which two {Cu 2 (μ-5-phpymtH) 2 (μ-5-phpymt)} fragments are linked by a pair of μ 3 -I - ions. Compound 5 contains another 2D network in which hexanuclear {Cu 6 I 2 (μ 4 -I) 2 } units are linked by μ 4 -5-phpymt bridges. The 5-phpymt ligand shows four coordination modes: μ-κ 1 (S)-κ 1 (N) (4), μ 3 -κ 2 (S)-κ 1 (N) (1 and 2), μ 4 -κ 1 (N)-κ 2 (S)-κ 1 (N') (5) and μ 5 -κ 1 (N)-κ 3 (S)-κ 1 (N') (3). Complex 1 shows strong solvatochromic behaviour and displays reversible luminescence switching upon alternate addition of CF 3 COOH and Et 3 N into its CHCl 3 solution. Complexes 1-5 exhibit a high photocatalytic activity towards the aerobic oxidative hydroxylation of arylboronic acids to phenols under visible light irradiation. Catalyst 5 can be reused in several cycles without any obvious decay of the catalytic efficiency. These results offer an interesting insight into how the CuX/5-phpymtH molar ratios and X - ions exert great impacts on the coordination modes of the 5-phpymt - ligand, the structures of the final complexes, and the luminescence and catalytic properties.

1,3-Bis(benzimidazol-2-yl)benzene exhibits potent anionophoric activity through a process of anion exchange with a minor level of proton/anion symport. Modification of 1,3-bis(benzimidazol-2-yl)benzene with strong electron-withdrawing substituents, such as trifluoromethyl and nitro groups, leads to up to 789-fold increase in the activity. The benzimidazolyl-NH fragments, the relative position and the number of the benzimidazolyl groups on the central phenyl scaffold play an essential role in the transport.

Increasing the open-circuit voltage (Voc) along with the fill factor (FF) is pivotal for the performance improvement of solar cells. In this work, we report the design and construction of a new structure of CdS/CdTe/Al2O3/Cu using the atomic layer deposition (ALD) method, and then we control Cu diffusion through the Al2O3 atomic layer into the CdTe layer. Surprisingly, this generates a novel p-type and metallic dual-functional Cu-Al2O3 atomic layer. Due to this dual-functional character of the Cu-Al2O3 layer, an efficiency improvement of 2% in comparison with the standard cell was observed. This novel dual-functional back contact structure could also be introduced into other thin film solar cells for their efficiency improvement.

A new method was demonstrated to construct mesoporous and carbon hybrid structures of β-In2S3 from the thermal decomposition of layered molecular precursors. When applied to LIBs, they all exhibit good cycling stability and excellent rate performance due to the great uniformity of mesopores and pyrolysis carbon distributed in the materials.

Accurate peak detection is essential for analyzing high-throughput datasets generated by analytical instruments. Derivatives with noise reduction and matched filtration are frequently used, but they are sensitive to baseline variations, random noise and deviations in the peak shape. A continuous wavelet transform (CWT)-based method is more practical and popular in this situation, which can increase the accuracy and reliability by identifying peaks across scales in wavelet space and implicitly removing noise as well as the baseline. However, its computational load is relatively high and the estimated features of peaks may not be accurate in the case of peaks that are overlapping, dense or weak. In this study, we present multi-scale peak detection (MSPD) by taking full advantage of additional information in wavelet space including ridges, valleys, and zero-crossings. It can achieve a high accuracy by thresholding each detected peak with the maximum of its ridge. It has been comprehensively evaluated with MALDI-TOF spectra in proteomics, the CAMDA 2006 SELDI dataset as well as the Romanian database of Raman spectra, which is particularly suitable for detecting peaks in high-throughput analytical signals. Receiver operating characteristic (ROC) curves show that MSPD can detect more true peaks while keeping the false discovery rate lower than MassSpecWavelet and MALDIquant methods. Superior results in Raman spectra suggest that MSPD seems to be a more universal method for peak detection. MSPD has been designed and implemented efficiently in Python and Cython. It is available as an open source package at .

Two novel metal-organic frameworks (MOFs) [Cd3(padc)(Hpadc)(H2padc)(H2O)]n·nH2O (1, H3padc = pyrazole-3,5-dicarboxylic acid) and [Co4(pidc)2(Hpidc)4(H2O)3]n·12nH2O (2, H2pidc = pyridine-2,5-dicarboxylic acid), that both crystallize in polar space groups, were solvothermally synthesized by using achiral N,O-coordinated ligands. Compound 1 consists of trinuclear Cd(II)-based units that are further bridged by the backbone of H3padc ligands to form a three-dimensional (3-D) (4,6)-connected fsc topology network, while compound 2 features two types of double-helical tubes with different chiralities connecting with each other alternatively to construct a typical 2-D (3,6)-connected kgd topology network. Importantly, 1 exhibits combined properties of photoluminescence (PL) and second harmonic generation (SHG), and represents the first noncentrosymmetric H3padc-based MOF that was obtained without any ancillary ligands. While 2 shows strong antiferromagnetic interactions between paramagnetic Co(II) centers, and the aqueous solution of 2 exhibits effective homogeneous photocatalysis properties under visible irradiation. Further, the mechanisms of the physical properties of 1 and 2 are discussed in detail.

Two new ternary rare earth chalcogenides, Dy3GaS6 (1) and Y3GaS6 (2), are reported here. They both crystallize in the orthorhombic space group Cmc21 (no. 36). Both are synthesized in pure phase and show phase-matchable second harmonic generation (SHG) of about 0.2 and 0.5 times, respectively for 1 and 2, as strong as that of KTiOPO4 (KTP) based on the powder SHG measurement at the wavelength of 1910 nm. They possess high powder laser induced damage thresholds (LIDTs), respectively, about 14 and 18 times that of AgGaS2 (AGS) based on the powder LIDT measurements under 1064 nm laser irradiation. They both exhibit wide transparency in the IR region (2.5–25 μm). It is believed that the title compounds are new candidates for nonlinear optical (NLO) materials in the IR region. To gain further insights into the NLO and LIDT properties of 1 and 2, the calculations of second-order NLO susceptibility and lattice energy density (LED) were also performed to explain their SHG efficiencies and high LIDTs.

To understand the sensing behaviors of molecular fluorescent probes, an N,N-di(picolyl)aminoethyl-iminocoumarin probe (L) and its complexation with metal(II) ions (ML, M = Mg, Ca, Zn, Cd and Hg) were examined by relativistic density functional theory (DFT). Four stable conformational isomers (labeled as g1, g2, a1 and a2) for each of them have been optimized, except for CaL having only three without the g2 isomer. All of these structures have been confirmed by frequency calculations. In the aqueous solution, the a2 isomer of the L probe was calculated to be the most stable, while the g1 isomer turns out to be energetically favorable upon binding with metal ions. At these isomeric geometries, the experimentally obtained absorption was well reproduced by calculations of time-dependent DFT (TD-DFT) and a conductor-like polarized continuum model (CPCM). A slight red-shifting from L (508 nm) to ML (516-528 nm) was found. This is due to the metal affinity that stabilizes the LUMOs of ML greater than the HOMOs. Singlet excited-state structures of L and ML (M = Zn, Cd and Hg) were fully optimized using the TD-DFT approach, giving more relaxed geometries than their respective ground-state ones. Their fluorescent emissions in the aqueous solution were calculated to be 543 and 551-560 nm, respectively, agreeing with experimental values of 543 nm for L and 558 nm for ZnL. The present study also presents theoretical support for a sensing mechanism of photo-induced charge transfer of the L probe that was proposed in the previous experiment.

A series of rare-earth zirconium chalcogenides Ln(2)ZrQ(5) (Ln = La, Sm, Gd; Q = S, Se) synthesized by using boron as the reducing reagent show unprecedented single-crystal's intrinsic voltage-dependent effects and order antiferromagnetically.