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The in-plane thermal conductivity of hexagonal boron nitride (h-BN) with varying thicknesses is a key property that affects the performance of various applications from electronics to optoelectronics. However, the transition of the thermal conductivity from two-dimensional (2D) to three-dimensional (3D) h-BN remains elusive. To answer this question, we have developed a machine learning interatomic potential within the neuroevolution potential (NEP) framework for h-BN, achieving a high accuracy akin to ab initio calculations in predicting its thermal conductivity and phonon transport from monolayer to multilayers and bulk. Utilizing molecular dynamics simulations based on the NEP, we predict the thermal conductivity of h-BN with a thickness up to ∼100 nm, demonstrating that its thermal conductivity quickly decreases from the monolayer and saturates to the bulk value above four layers. The saturation of its thermal conductivity is attributed to the little change in phonon group velocity and lifetime as the thickness increases beyond four layers. In particular, the weak thickness dependence of phonon lifetime in h-BN with a nanoscale thickness results from its extremely high phonon focusing along the in-plane direction. This research bridges the knowledge gap of phonon transport between 2D and 3D h-BN and will benefit the thermal design and performance optimization of relevant applications. [ABSTRACT FROM AUTHOR]

Both GLP-1 receptor (GLP-1R) and insulin receptor (IR) transmit signals for insulin release and/or cellular metabolism although using distinct sets of transducing molecules and separate pathways. We proposed a possible association of IR and GLP-1R, since they are coexpressed in diverse tissues including the pancreatic β-cells and crosstalk between their signaling was frequently reported. We showed a specific interaction between GLP-1R and IR which was independent of intracellular receptor domains and not responsive to ligand binding. In signaling, the IRS-1 was coupled more to GLP-1R and less to IR in the receptor complex at IR activation, with subsequent IRS-1 degradation suppressed rather than its activation inhibited. The Gsα recruitment to the activated GLP-1R was inhibited in the GLP-1R/IR complex, with the signaling in cAMP pathway suppressed at IR activation. Therefore, the identified GLP-1R/IR complex recruits their signaling molecules which are differentially modified, leading to a crosstalk between their signaling. • IR and GLP-1R interacts specifically independent of the cellular context. • The complexed GLP-1R/IR recruits their signaling molecules to both receptors. • GLP-1R/IR complexation reduces IR triggered IRS-1 degradation. • IR activation decreases its coupled GLP-1R signaling in Gsα/cAMP pathway. [ABSTRACT FROM AUTHOR]

• Our single-station Sn/Lg method distinguishes above-Moho from below-Moho earthquakes. • In 20 years, two areas in Tibet/Himalaya have >100 m b ≥3.2 below-Moho earthquakes. • These two areas likely also have >100 m b ≥3.2 earthquakes between 30 km and the Moho. • Both the above- and below-Moho earthquakes could all be in crustal rocks (eclogite). • We infer drip tectonics beneath the Himalaya, & delamination tectonics below NW Tibet. Whether intermediate-depth earthquakes beneath Tibet and the Himalaya are in the lower crust or upper mantle should provide insight into rheology, hence composition and temperature, of continental lower crust and upper mantle. Based on the waveguide theory that earthquakes respectively above or below the Moho will excite higher Lg or Sn energy, we develop an Sn/Lg amplitude-ratio analysis using a single permanent station to investigate earthquake depths with respect to the Moho. First, we use synthetics to show the ubiquitous sharp increase of the Sn/Lg ratio for hypocenters beneath the crust. A deep-crustal high- v s layer appropriate for eclogitized Indian lower crust causes a more gradual increase of Sn/Lg ratios for hypocenters within or below the eclogite layer. We measured Sn/Lg ratios of 595 Tibetan earthquakes from 1998 to 2022 with nominal (catalog) hypocentral depths >30 km and magnitudes >3.2 in five regions (west Tibet, southwest Tibet, south Tibet, southeast Tibet, and Qiangtang). As predicted by our normal-mode synthetics, earthquakes in west and south Tibet show Sn/Lg ratios that increase sharply as catalog depths approach the independently determined receiver-function Moho. Numerous earthquakes with high Sn/Lg ratios and nominal depths around the reported Moho are identified between the Karakoram fault and Altyn-Tagh fault (ATF) in west Tibet, which we attribute to an eclogitized Indian lower crust extending north to the ATF. Impingement of this underthrust Indian slab against the Tarim craton and consequent eclogite delamination or dripping may cause the observed below-Moho seismicity which occupies a region 100 km across and 200 km along orogenic strike and extends 30–50 km below published Moho depths. Similarly dense seismicity spans the Moho and occupies a similar volume below the Moho beneath the High Himalaya in south Tibet. The south Tibet Sn/Lg patterns may indicate an eclogitized Indian layer beginning to delaminate or drip south of the Yarlung-Zangpo suture. Our southeast Tibet and southwest Tibet Sn/Lg observations are less clear cut, perhaps due to less appropriate epicentral distances from the available observing stations. The Qiangtang region of Tibet likely has sparse mid-to-lower-crustal earthquakes, but no definitive below-Moho earthquakes. Our work expands the catalog of continental intraplate earthquakes below the Moho by >100 events with m b >3.2, as well as identifying tens of m b >3.2 lower-crustal events, so that Tibet fits neither an ideal crême-brulée nor an ideal jelly-sandwich crustal-strength paradigm. Two clusters of earthquakes that each span the Moho may be best explained by the delamination or dripping of a strong eclogitized lower crust into the upper mantle. [Display omitted] [ABSTRACT FROM AUTHOR]

With the discrete element method, studies of the influence of friction coefficients on the granular segregation in a 2000 particle system have been performed. Segregation phenomena reported previously such as convection cells [Phys. Rev. Lett. 70, 3728 (1993), Exp. Fluids 51:795–800 (2011)] and intermediate phase [Phys. Rev. E 85, 061302 (2012)] were discovered in our simulations. Higher friction coefficients (between particles as well as between particles and container walls) generally speed up and strengthen the segregation process. Three stages of the segregation process were discovered, i.e. the initial segregation, the subsequent sinking of the large particles, and the long-time height fluctuation of the large particles. Furthermore, by systematically analyzing the variations of the scaling parameters (phase parameter λ and Lacey index M Lacey) with respect to different friction coefficients, we found that the initial segregation is completed by both mechanisms of particle arching and convection. In addition, both the friction drag from the container walls and the gravity forces contribute to the subsequent sinking of the large particles. Moreover, the height fluctuation of the large particles is proved to have a relation with restitution coefficients. Unlabelled Image • A typical BNE segregation process can be divided into three stages. • Higher friction coefficients lead to a faster and more complete segregation. • Both arching and convection contribute to the initial BNE segregation. • Both friction drag and gravity contribute to the sinking of the large particles. [ABSTRACT FROM AUTHOR]

The glucagon‐like peptide‐1 receptor (GLP‐1R), a family B G‐protein coupled receptor (GPCR), regulates the insulin secretion following stimulation by ligands. The transmembrane domain (TM) mediates GLP‐1R homodimerization, which modulates its ligand binding and signaling. We investigated the possible involvement of the N‐terminal extracellular domain (NTD) in dimerization/oligomerization and dimer‐associated ligand binding by NanoLuc Binary Technology (NanoBiT). With improved NanoBiT detection using a decreasing substrate concentration, the negative cooperativity of ligand binding to the NTD was confirmed by accelerated dissociation and Scatchard analysis. The dimerization/oligomerization of the isolated NTD was observed by NanoBiT and validated by analytical ultracentrifugation, deriving the comparable dimerization affinity (~105 M−1). The NTD was also involved in the dimerization/oligomerization of the full‐length GLP‐1R with mutated TM4 at the cellular level. In an analysis of the parameters of the NTD binding, the Kd for the probe GLP‐1 (7‐36, A8G) was similar (6‐8 μM) in both the 1:1 binding model and the receptor dimerization model. Compared with GLP‐1 and dulaglutide, exenatide showed two‐site binding with Ki values of 1.4 pM and 8.7 nM. Our study indicates the involvement of NTD in the GLP‐1R dimerization/oligomerization and suggests that further investigations on the role in other family B GPCRs are needed. [ABSTRACT FROM AUTHOR]

The asymmetric α-sulfenylation of Ni( II) complex of glycine with S-substituted 4-methylbenzenesulfonothioate is reported. Due to the mild and simple reaction conditions, this asymmetric reaction is compatible with various functional groups. [ABSTRACT FROM AUTHOR]

This review article critically discusses examples of asymmetric synthesis of tailor-made α-amino acids via homologation of Ni(II) complexes of glycine and alanine Schiff bases, reported in the literature from 2013 through the end of 2016. Where it is possible, reaction mechanism and origin of the stereochemical outcome is discussed in detail. Special attention is given to various aspects of practicality and scalability of the reported methods. Among the most noticeable developments in this area are novel designs of axially chiral ligands, application of electro- and mechano-chemical (ball-milling) conditions, and development of dynamic kinetic resolution procedures. [ABSTRACT FROM AUTHOR]

[Display omitted] • Polygonum capitatum (PC) has both antibacterial and anti-inflammatory effects. • PC has advantages in the treatment of Helicobacter pylori -associated gastritis(HAG). • Network pharmacology lets us quickly predict the action mechanism of PC. • We found that PC affects the phosphorylation of IκBα, NF-κB p65, p38MAPK, and ERK1/2. • PC can significantly inhibite the nuclear translocation of NF-κB p65 and p-p38MAPK. Helicobacter pylori (H. pylori) infection is a common disease that can cause H. pylori -associated gastritis (HAG), peptic ulcers, and gastric cancer. As a traditional Chinese medicine, Polygonum capitatum (PC) manifests its unique advantages in the prevention and treatment of complex diseases and chronic diseases, due to its ability to clear heat, detoxify and relieve pain, promote blood circulation, and remove blood stasis. In order to explore the molecular mechanism of PC for HAG, the study collected the predicted targets of active compounds, conducted functional analysis by the STRING database, collected HAG differential expression genes, and conducted KEGG enrichment analysis on the intersection of predicted targets and differential expression genes of gastritis by Cluego. The results show that PC works mainly by affecting phosphorylation of IκBα, NF-κB p65, p38MAPK, and ERK1/2 and nuclear transposition of NF-κB p65 and p-p38MAPK, which has been proved by in vivo and in vitro experiments. These results suggest that PC may act on HAG with multiple targets and pathways, and play a key role in the process of HAG treatment. [ABSTRACT FROM AUTHOR]

Indoleamine 2,3-dioxygenase 1 (IDO1) is the enzyme catalyzing the oxidative metabolism of tryptophan, which accounts for cancer immunosuppression in tumor microenvironment. Several compounds targeting IDO1 have been reported and epacadostat shows strong inhibitory activity against IDO1, which is further studied in clinic trails. However, its pharmacokinetic profiles are not satisfactory. The half-life of epacadostat is 2.4 h in human and dosage is 50 mg BID in the phase III clinic trial. To overcome the shortcomings of epacadostat, structure-based drug design was performed to improve the pharmacokinetic profiles via changing the metabolic pathway of epacadostat and to enhance anti-tumor potency. A novel series of 1,2,5-oxadiazole-3-carboximidamide derivatives bearing cycle in the side chain were designed, synthesized, and biologically evaluated for their anti-tumor activity. Most of them exhibited potent activity against hIDO1 in enzymatic assays and in HEK293T cells over-expressing hIDO1. Among them, compound 23 , 25 and 26 showed significant inhibitory activity against hIDO1 (IC 50 = 108.7, 178.1 and 139.1 nM respectively) and in HEK293T cells expressing hIDO1 (cellular IC 50 = 19.88, 68.59 and 57.76 nM respectively). Moreover, compound 25 displayed improved PK property with longer half-life (t 1/2 = 3.81 h in CD-1 mice) and better oral bioavailability (F = 33.6%) compared with epacadostat. In addition, compound 25 showed similar potency to inhibit the growth of CT-26 syngeneic xenograft compared to epacadostat, making it justifiable for further investigation. Image 1 • Novel 1,2,5-oxadiazole-3-carboximidamide derivatives as IDO1 inhibitors were designed, synthesized, and evaluated. • The structure-activity relationship (SAR) of this novel series of 27 compounds was demonstrated. • Compound 23 , 25 and 26 demonstrated potent in vitro inhibitory activity against hIDO1 (IC 50 = 108.7, 178.1 and 139.1 nM respectively) and compound 25 showed improved PK profiles (t 1/2 = 3.81 h, F = 33.6%) compared with epacadostat. • Compound 25 exhibited the similar anti-tumor efficacy with epacadostat without inducing significant change in body weight compared to the control group. [ABSTRACT FROM AUTHOR]

Although significant research efforts have been targeted toward conservation and management of endangered terrestrial flora and fauna, attempts have been limited to conserve threatened seaweeds. Silvetia siliquosa is an ecologically and commercially vital brown alga that is uniquely distributed in the Yellow-Bohai Sea and along the southwest coast of Korea. A massive decline in its distribution range and biomass from the mid-1990s onward indicates that this species has become endangered. In the present study, we used nuclear internal transcribed spacer and concatenated mitochondrial cytochrome oxidase I subunit+intergenic spacer to estimate the genetic diversity, population connectivity, and degree of genetic differentiation of S. siliquosa in China and Korea. The molecular results exhibited strikingly low levels of haplotype/ribotype and nucleotide diversity in S. siliquosa populations, with only three mitochondrial haplotypes and nuclear ribotypes detected in 136 and 143 specimens, respectively. The analysis of molecular variance revealed 85%–95% of genetic variance among populations. Population differentiation coefficient (FST) and gene flow (Nm) suggested that two populations (JIN and GWA) along the southern coast of Korea are highly divergent from the others, with weak genetic exchange. No significant genetic differentiation was observed among populations either in China or along the geographically proximate west coast of Korea. Thus, four independent management units were designated for sustainable management: the LII and RUS populations in China, the YEO and CHA populations along the west coast of Korea, and each of the GWA and JIN populations along the south coast of Korea. We suggest that artificial cultivation and transplantation of S. siliquosa are the effective approaches for restoration and conservation. [ABSTRACT FROM AUTHOR]

A comprehensive analysis was conducted using optical microscopy based on wood anatomy to enhance the preservation of wooden components in Tingbao Yang’s former residence. This study identified wood samples, and statistical examination of wood species, variations in their configuration, physical and mechanical properties, and natural durability were examined. The principles for wood species selection were assessed. Findings indicate that Cunninghamia lanceolata, Pseudotsuga spp., Populus spp. and Ulmus spp. are the primary choices for these wooden components. However, certain portions incorporate Larix sect. Multiseriales, Picea brachytyla, Pinus bungeana, Pinus massoniana, Castanea sp. and Quercus subg. Lepidabalanus, sect. Prinus. Pseudotsuga spp., C. lanceolata, Ulmus spp. and Populus spp. are primarily utilized for wooden columns and melon columns. However, C. lanceolata, Ulmus spp. and Populus spp. possess inadequate parallel grain compressive strength for load-bearing compression wooden components. C. lanceolata and Ulmus spp. are widely utilized in beams, lintels, purlins, and rafters owing to their exceptional bending strength. It was noted that Castanea sp. and Quercus subg. Lepidabalanus, sect. Prinus wood varieties demonstrate superior resistance to rotting and insects compared with other types of wood. The selection of wood species for the ancient buildings of Tingbao Yang’s former residence relies on crucial principles, such as the suitability of wood properties and local selection. This selection process involves analyzing the wood properties, assessing the natural durability of wooden components, and considering the distribution of forest resources in Henan Province. [ABSTRACT FROM AUTHOR]

The Jiangchuan Biota from the Jiucheng Member (Mb.) of the Dengying Formation (Fm.), discovered in Jiangchuan, eastern Yunnan, China, is marked by copious macrofossils at the apex of the Ediacaran strata. This fauna features benthic algae with varied holdfasts and other fossils of indeterminate taxonomic affinity and is compositionally unique compared to the Shibantan and Gaojiashan biotas of the Dengying Fm. and the Miaohe and Wenghui biotas of the Doushantuo Fm., elsewhere in China. One novel benthic saccular macroalgal fossil, named here Houjiashania yuxiensis gen. and sp. nov., from the Jiangchuan Biota is based on fossils that are sausage‐shaped, elongate, tubular, ranging from 0.3 to 4 cm in length, and up to 0.8 cm in diameter. One terminus is blunt and rounded to an obtuse angle, the other is bent with a spread‐out surface resembling a holdfast, suggesting a three‐dimensional thallus. Thin, stipe‐shaped outgrowths, likely vestiges of sessile saccular life forms, are prevalent in macroalgal fossils of analogous size and shape, as well as present brown algae Scytosiphonaceae, such as Colpomenia and Dactylosiphon. The new findings augment the diversity of benthic algae, such as those known from the Early Neoproterozoic Longfengshan Biota in North China. The benthic algal macrofossils in the Jiucheng Mb. add to knowledge of Late Ediacaran metaphyte diversification and offer more clues about the evolutionary positioning of primitive macroalgae. The co‐occurrence of numerous planktonic and benthic multicellular algae and planktonic microbes might have facilitated ecologically the more extensive later Cambrian explosion evidenced by the Chengjiang Biota in Yunnan. [ABSTRACT FROM AUTHOR]

A convenient Rh(III)-catalyzed C-H activation and cascade [4+2] annulation for the synthesis of naphthalenone sulfoxonium ylides has been developed. This method features perfect regioselectivity, mild and redox-neutral reaction conditions, and broad substrate tolerance with good to excellent yields. Preliminary mechanistic experiments were conducted and a plausible reaction mechanism was proposed. The new type naphthalenone sulfoxonium ylides could be further transformed into multi-substituted naphthols, which demonstrates the practical utility of this methodology. [ABSTRACT FROM AUTHOR]

The back cover picture shows the asymmetric synthesis of α-substituted mercaptoglycine via nickel(II) complex. The α-substituted mercaptoglycine is an important framework of various peptide drugs and nickel(II) complex can be utilized to generate single enantiomer of α-substituted amino acid efficiently. This work establishes an efficient method to access α-substituted mercaptoglycine with good yield and high stereoselectivity, which can promote the design of new peptide drugs in a broad scope. More details are discussed in the article by Wang et al. on page 1383-1390. [ABSTRACT FROM AUTHOR]

Multifunctional catalysts that integrate high efficiency hydrogen evolution reaction (HER), oxygen evolution reaction (OER) and oxygen reduction reaction (ORR) catalytic activity in a single material are attractive for unitized regenerative fuel cells and overall water splitting technologies. As the best-known HER and ORR electrocatalysts, Pt and its alloys have only moderate OER activity. Ruthenium and iridium oxides exhibit the highest OER activities but not as active as Pt for HER and ORR. Here, we proposed a general principle for achieving trifunctional electrocatalysis for three reactions in a single material. Using the newly-synthesized pyrazine-modified graphdiyne (PR-GDY) as an example, we demonstrated that the synergistic effect of the pyridinic nitrogen and anchored transition-metal (TM) single atoms renders highly-efficient HER/OER/ORR trifunctional electrocatalytic activity. For the Ni-doped PR-GDY, the overpotentials for HER, OER and ORR can be respectively as low as −0.05, 0.29 and 0.38 V, which are comparable or even superior to the best-known single-functional and bi-functional precious electrocatalysts. These computational results offer not only a promising trifunctional electrocatalyst but also a strategy for the design of multifunctional electrocatalysts. [ABSTRACT FROM AUTHOR]

Three-dimensional LiDAR systems that capture point cloud data enable the simultaneous acquisition of spatial geometry and multi-wavelength intensity information, thereby paving the way for three-dimensional point cloud recognition and processing. However, due to the irregular distribution, low resolution of point clouds, and limited spatial recognition accuracy in complex environments, inherent errors occur in classifying and segmenting the acquired target information. Conversely, two-dimensional visible light images provide real-color information, enabling the distinction of object contours and fine details, thus yielding clear, high-resolution images when desired. The integration of two-dimensional information with point clouds offers complementary advantages. In this paper, we present the incorporation of two-dimensional information to form a multi-modal representation. From this, we extract local features to establish three-dimensional geometric relationships and two-dimensional color relationships. We introduce a novel network model, termed MInet (Multi-Information net), which effectively captures features relating to both two-dimensional color and three-dimensional pose information. This enhanced network model improves feature saliency, thereby facilitating superior segmentation and recognition tasks. We evaluate our MInet architecture using the ShapeNet and ThreeDMatch datasets for point cloud segmentation, and the Stanford dataset for object recognition. The robust results, coupled with quantitative and qualitative experiments, demonstrate the superior performance of our proposed method in point cloud segmentation and object recognition tasks. [ABSTRACT FROM AUTHOR]

[Display omitted] • Application of machine learning methods to DL–CS co–pyrolysis. • D10C90 inhibits CO 2 production, which has implications for carbon neutrality. • Gaseous functional groups during the pyrolysis were examined by TG–FTIR. • Estimation of activation energy by KAS, FWO, and Starink methods. • The stacked XGB–LGBM–MLP model preform best of all individual models. Co–pyrolysis characteristics and thermo–kinetics of de–alkalized lignin (DL) and coconut shell (CS) were investigated by using TG–FTIR and machine learning methods. The DL–CS samples mixed in different proportions were heated from ambient temperature to 1173.15 K at 10, 15, and 20 K·min−1. The gas functional groups in the pyrolysis process of the experimental samples were detected by TG–FTIR. The apparent activation energy (E) was estimated by Flynne–Walle–Ozawa (FWO), Kissinger–Akahira–Sunose (KAS), and Starink methods, and the R 2 values of these three methods are greater than 0.97032, which means that the activation energy solved by these methods is feasible. An BP–NN model of 9×3×1 architecture was employed to predict the residual weight of DL–CS co–pyrolysis. The experimental values were in good agreement with the predicted values by BP–NN model (RMSE = 0.8606, R 2 = 0.99888). A Stacked XGB–LGBM–MLP model was employed to improve the overall prediction performance of DL–CS co–pyrolysis, and this model succeeds to preform best (RMSE = 0.1888, R 2 = 0.99995) of all individual models from test set result parameters. Our research results contribute to the optimal operating conditions for energy utilization, pollution control, and thermochemical conversion of lignin waste industry. [ABSTRACT FROM AUTHOR]

Background: Epidemiologic evidence suggests that physical activity benefits cognition, but results from randomized trials in sedentary individuals are limited and inconsistent.Objective: To evaluate the effects of physical activity on cognition among sedentary older adults.Objective: A systematic literature search for eligible studies published up to January 1, 2021, was performed on six international (PubMed, Cochrane Library, Web of Science, Sinomed, FMRS, and OVID) and three Chinese databases (Wanfang, China National Knowledge Infrastructure, and VIP). We estimated the effect of physical activity on the cognition of sedentary elderly by standardized mean differences (SMD) and 95% confidence intervals (CI) using a random-effects model. We evaluated publication bias using funnel plots and heterogeneity using I2 statistics. Subgroup analyses were conducted by baseline cognition, intervention duration, activity type, and country.Results: Seven randomized controlled trials (RCTs) comprising 321 (experimental group, 164; control group, 157) sedentary older adults were included in the meta-analysis. Physical activity significantly improved cognition in sedentary elderly adults compared with controls (SMD: 0.50, 95% CI:0.09-0.92). Subgroup analyses showed significant effects of baseline cognition impairment (SMD: 9.80, 95% CI: 5.81-13.80), intervention duration > 12 weeks (SMD: 2.85, 95% CI: 0.73-4.96), aerobic exercise (SMD: 0.74, CI: 0.19-1.29), and countries other than the United States (SMD: 10.50, 95% CI: 7.08-13.92).Conclusion: Physical activity might have a general positive effect on the cognition of sedentary older adults. Intervention > 12 weeks and aerobic exercise can effectively delay their cognitive decline; however, more rigorous RCTs are needed to support our findings. [ABSTRACT FROM AUTHOR]

[Display omitted] • Transition-metal atoms can be firmly anchored on pyGY monolayer without clustering. • Co@pyGY and Pt@pyGY are efficient catalysts for HER/OER and OER/ORR, respectively. • Ni@pyGY and Pd@pyGY can serve as promising trifunctional SACs for HER/OER/ORR. • The tunable catalytic activity of TM-N 2 unit sheds light on electrocatalysts design. Highly efficient single-atom catalysts (SACs) with maximal utility rate of metal atoms hold great promise in the energy storage devices. Support materials which can not only firmly anchor the active metal atoms but also modulate the catalytic activity are crucial for SACs. Here, we demonstrate from first-principles that the unique pores of pyrazine-modified graphyne (pyGY) which has been synthesized in recent experiments are quite promising for anchoring transition-metal (TM) atoms to achieve SACs due to the TM-N 2 units. Among the ten TM@pyGYs, we filtered out two bifunctional SACs, Co@pyGY and Pt@pyGY, as efficient water splitting (HER/OER) and metal-air battery (OER/ORR) catalysts, respectively. More interestingly, Ni@pyGY and Pd@pyGY can act as efficient HER/OER/ORR trifunctional electrocatalysts. These multifunctional catalysts have the overpotentials comparable or superior to those of the conventional unifunctional catalysts. This work provides a new group of promising multifunctional SACs, as well as a useful guidance for electrocatalyst design. [ABSTRACT FROM AUTHOR]

• We demonstrated the Fe-PTC monolayer can serve as a trifunctional electrocatalyst. • Fe-PTC has high electrocatalytic activity for HER with overpotential is −0.23 V. • The p-band center as descriptor is used to reveal the origins of catalytic activity. • Fe-PTC is a potential electrocatalyst for both OER and ORR with low overpotentials. Integrating high efficiency hydrogen evolution reaction (HER), oxygen evolution reaction (OER) and oxygen reduction reaction (ORR) in multifunctional electrocatalysts is attractive for the unitized regenerative fuel cells and overall water splitting technologies. We demonstrated from first-principles calculations the recently- synthesized two-dimensional (2D) metal-organic frameworks (MOFs), namely transition metal 1,2,3,4,5,6,7,8,9,10,11,12- perthiolated coronene (TM-PTC) have multifunctional electrocatalytic activity for HER, OER and ORR. In particular, Fe-PTC monolayer can serve as a trifunctional electrocatalyst for overall water splitting and rechargeable metal-air battery with low overpotentials comparable to those of the well-developed unifunctional electrocatalysts. The origins of the trifunctional electrocatalytic activity were also discussed. This work is expected to open an avenue for the design of highly-efficient multifunctional electrocatalysts. [ABSTRACT FROM AUTHOR]

Hydrogen evolution reaction (HER) plays an important role in water splitting to produce hydrogen. The high price of precious platinum-based catalysts that are the best HER electrocatalysts by now hampers the commercial application. Low-cost, earth-abundant and highly-efficient HER electrocatalysts are thus long-desired. On the basis of first-principles calculations, we investigated the HER electrocatalytic performance of the non-precious TiF 3 and its analogs. Our calculations showed that TiF 3 and WO 3 can serve as efficient HER electrocatalysts with the overpotentials comparable to those of the platinum-based catalysts. To uncover the origins of electrocatalytic performance, we established a relationship between the surface adsorption ability of a material and its electronic structure. The low HER overpotentials, unique porous structure and high abundance in earth make these materials promising candidates for high-performance HER electrocatalysts. Unlabelled Image • We proposed a new family of electrocatalytic materials with intrinsic porous structures - TiF 3 and its analogs. • Non-precious TiF 3 (ΔG H⁎ = -0.03 eV) and its analog WO 3 (ΔG H⁎ = -0.05 eV) can serve as efficient HER electrocatalysts. • A descriptor based on the d-band center is proposed to reveal the origins of catalytic activity. • The low overpotential and unique porous structure make them promising candidates for HER electrocatalysts [ABSTRACT FROM AUTHOR]

Two-dimensional (2D) van der Waals materials have been widely adopted as photocatalysts for water splitting, but the energy conversion efficiency remains low. On the basis of first-principles calculations, we demonstrate that the 2D Janus group-III chalcogenide multilayers: InGaXY, M 2 XY and InGaX 2 (M = In/Ga; X, Y = S/Se/Te), are promising photocatalysts for highly-efficient overall water splitting. The intrinsic electric field enhances the spatial separations of photogenerated carriers and alters the band alignment, which is more pronounced compared with the Janus monolayers. High solar-to-hydrogen (STH) efficiency with the upper limit of 38.5% was predicted in the Janus multilayers. More excitingly, the Ga vacancy of InGaSSe bilayer effectively lowers the overpotentials of hydrogen evolution reaction (HER) and oxygen evolution reaction (OER) to the levels provided solely by the photogenerated carriers. Our theoretical results suggest that the 2D Janus group-III chalcogenide multilayers could be utilized as highly efficient photocatalysts for overall water splitting without the needs of sacrificial reagents. [ABSTRACT FROM AUTHOR]

In this work, aiming at finding a novel, potent, and selective sodium-dependent glucose cotransporter 2 (SGLT2) inhibitor with good pharmacokinetic profiles for the treatment of diabetes, we focus on modifying the sugar moiety of SGLT2 inhibitors, which dominates the binding with glucose binding site of hSGLT, via removing the C-6 hydroxy group to adjust the physicochemical properties and target-recognition manners of SGLT2 inhibitors. In addition, tofogliflozin containing a special O -spiroketal C -arylglucoside scaffold, displayed good efficacy and bioavailability both in animals and in humans. Therefore, a series of 6-deoxy O -spiroketal C -arylglucosides as novel SGLT2 inhibitors were designed, synthesized, and evaluated in this work. The structure-activity relationship (SAR) research on this novel series and a comprehensive in vitro and in vivo biological evaluation afforded compound 39 with high in vitro hSGLT2 inhibitory activity (IC 50 = 4.5 nM), good pharmacokinetic profiles, and more remarkable efficacy in C57BL/6J mice and Sprague-Dawley rats than marketed drug tofogliflozin. Image 1 • Novel 6-deoxy O -spiroketal C -arylglucosides as SGLT2 inhibitors were designed, synthesized, and evaluated. • The structure-activity relationship (SAR) of this novel series of 31 compounds was demonstrated. • Compound 39 demonstrated higher potency of inhibiting hSGLT2 than dapagliflozin (IC 50 = 4.5 nM vs 8.3 nM). • Compound 39 displayed greater efficacy than tofogliflozin on urinary glucose excretion and oral glucose tolerance in mice. • The half-life of compound 39 in mice was longer than tofogliflozin after oral administration (5.95 h vs 2.57 h). [ABSTRACT FROM AUTHOR]

Insulin chains are usually expressed in Escherichia coli as fusion proteins with different tags, including various low molecular weight peptide tags. The objective of this study was to determine if insulin chains could facilitate the recombinant expression of other target proteins, with an emphasis on low molecular weight peptides. A series of short peptides were fused to mini-proinsulin, chain B or chain A, and induced for expression in Escherichia coli . All the tested peptides including glucagon-like peptide 1 (GLP-1), a C -terminal extended GLP-1, oxyntomodulin, enfuvirtide, linaclotide, and an unstructured artificial peptide were expressed with reasonable yields, identified by Tricine-SDS-PAGE and immunoblotting. All recombinant products were expressed in inclusion bodies. The effective accumulation of products was largely attributed to the insoluble expression induced by fusion with insulin chains, and was confirmed by the fusion expression of transthyretin. Insulin chains thus show promise as efficient fusion tags for mass production of heterologous peptides in prokaryotes. [ABSTRACT FROM AUTHOR]