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The replacement of traditional polynitroarylenes by their fluorinated derivatives has attracted great attention due to the improvements on detonation performance caused by the fluorine effect. A straightforward synthesis of three novel fluorinated nitrotoluenes with different degrees of nitration was achieved under selected high temperatures. The fluorine exerted remarkable influence on the nitration process through the electron‐withdrawing effect and a mechanism of the transformation was proposed according to the experimental results. Thermal decomposition behavior of the fluorinated nitrotoluenes was investigated by differential scanning calorimetry and all the compounds showed ideal low melt points for the melt‐cast process. X‐ray analysis of the fluorinated derivatives were carried out as well as density functional calculations to establish the electronic density and electrostatic potential on the molecular surface of the optimized structures. The good thermal and detonation properties make the newly developed fluorinated nitrotoluenes possible replacements for trinitrotoluene and dinitrotoluene in the formation of melt‐cast energetic materials. A straightforward synthesis of three novel fluorinated nitrotoluenes with different degrees of nitration has been achieved under selected high temperatures (see figure). A single nitration product could be obtained under the new nitration conditions and good energetic properties such as low melting points and thermal stability of these energetic molecules render them excellent prospects in the formation of melt‐cast energetic materials. [ABSTRACT FROM AUTHOR]

Employingavant-garde cuisine techniques, in particular sodiumalginates, liquid food can be shaped into spheres, thereby conferringto the former original and sometimes unexpected forms and textures.To achieve this result, rational understanding of the science thatunderlies food physical chemistry is of paramount importance. In thiscontribution, the process of spherification is dissected for the firsttime at the atomic level by means of classical molecular dynamicssimulations. Our results show that a thin membrane consisting of intertwinedalginate chains forms in an aqueous solution containing calcium ions,thereby encapsulating in a sphere the aliment in its liquid state.They also show why the polysaccharide chains will not cohere intosuch a membrane in a solution of sodium ions. Analysis of the trajectoriesreveals the emergence of so-called egg-box spatial arrangements, whichconnect the alginate chains by means of repeated chelation of onecalcium ion by two carboxylate groups. Free-energy calculations delineatingthe formation of these egg-box structures further illuminate the remarkablestability of such tridimensional organizations, which ensures at roomtemperature the spontaneous growth of the polysaccharide membrane.Spherification has been also examined for liquid aliments of differentnature, modeled by charged, hydrophilic and hydrophobic compounds.The membrane-encapsulated food is shaped into robust and durable spheres,irrespective of the liquid core material. By reconciling the viewsof spherification at small and large scales, the present study laysthe groundwork for the rational design of innovative cooking techniquesrelevant to avant-garde cuisine. [ABSTRACT FROM AUTHOR]

The design of a bioactive surface with appropriate wettabilityfor effective protein immobilization has attracted much attention.Previous experiments showed that the adsorption of hydrophobic proteinHFBI onto a polydimethylsiloxane (PDMS) substrate surface can reversethe inherent hydrophobicity of the surface, hence making it suitablefor immobilization of a secondary protein. In this study, atomisticmolecular dynamics simulations have been conducted to elucidate theadsorption mechanism of HFBI on the PDMS substrate in an aqueous environment.Nine independent simulations starting from three representative initialorientations of HFBI toward the solid surface were performed, resultingin different adsorption modes. The main secondary structures of theprotein in each mode are found to be preserved in the entire courseof adsorption due to the four disulfide bonds. The relative bindingfree energies of the different adsorption modes were calculated, showingthat the mode, in which the binding residues of HFBI fully come fromits hydrophobic patch, is most energetically favored. In this favorablebinding mode, the hydrophilic region of HFBI is fully exposed to water,leading to a high hydrophilicity of the modified PDMS surface, consistentwith experiments. Furthermore, a set of residues consisting of Leu12,Leu24, Leu26, Ile27, Ala66, and Leu68 were found to play an importantrole in the adsorption of HFBI on different hydrophobic substrates,irrespective of the structural features of the substrates. [ABSTRACT FROM AUTHOR]

Machine learning has great potential in predicting chemical information with greater precision than traditional methods. Graph neural networks (GNNs) have become increasingly popular in recent years, as they can automatically learn the features of the molecule from the graph, significantly reducing the time needed to find and build molecular descriptors. However, the application of machine learning to energetic materials property prediction is still in the initial stage due to insufficient data. In this work, we first curated a dataset of 12,072 compounds containing CHON elements, which are traditionally regarded as main composition elements of energetic materials, from the Cambridge Structural Database, then we implemented a refinement to our force field-inspired neural network (FFiNet), through the adoption of a Transformer encoder, resulting in force field-inspired Transformer network (FFiTrNet). After the improvement, our model outperforms other machine learning-based and GNNs-based models and shows its powerful predictive capabilities especially for high-density materials. Our model also shows its capability in predicting the crystal density of potential energetic materials dataset (i.e. Huang & Massa dataset), which will be helpful in practical high-throughput screening of energetic materials. [ABSTRACT FROM AUTHOR]

[Display omitted] Due to structural tunability, high surface area, abundant pore structures, and abundant active sites, covalent heptazine frameworks (CHFs) constructed from heptazine and other molecular blocks are especially prominent. Here, we proposed a reaction-dependent strategy for designing two dimensional CHFs including high-throughput precursors screening, structure generation, and performance evaluation. Assuming that oxamide-like precursors can undergo the same thermal polymerization reaction as producing C 6 N 7 , seven precursors were screened from more than 109 molecules in the ZINC20 database in terms of molecular weight, number of substructures, shape index, and symmetry. Furthermore, CHF-L1 to CHF-L7 were constructed from urea and the seven precursors according to the topologically assembling scheme in thermal polymerization. The designed CHFs had band gaps ranging from 1.89 to 3.10 eV. Among them, CHF-L3 assembled structurally by urea and 1,2,4,5-tetrazine-3,6-dicarboxamide with the smallest bandgap and an oxidative potential bias of 1.38 V for oxygen evolution reaction was screened as the candidate with high oxidative ability. The negative formation energy based on the synthesis route indicated the synthetic feasibility of CHF-L3, and negative cohesive energy as well as the stable structure under ab initio molecular dynamics simulations confirmed the stability of CHF-L3. The present work is expected to provide a powerful design strategy for two-dimensional CHFs design and is broadly applicable to various computational covalent organic framework design systems and experimental studies. [ABSTRACT FROM AUTHOR]

• Fully carboxylated BSA is employed as a template for the biomineralization for the first time. • The relaxivity of the BSA-COOH-Gd 2 O 3 nanoprobe is as high as 41.17 mM-1s−1 at 3.0 T. • The BSA-COOH-Gd 2 O 3 nanoprobe has a long blood circulation time and enables highly sensitive magnetic resonance angiography. Biomineralization is a highly efficient approach to synthesizing magnetic resonance imaging (MRI) probes but encounters two limitations: low metal loading and insufficient sensitivity. Herein, based on the Solomon-Bloembergen-Morgan theory and hard and soft acids and bases principle, we proposed the use of fully carboxylated albumin as a dual-purpose template for fabricating gadolinium oxide (BSA-COOH-Gd 2 O 3) nanoprobe with high metal loading and exceptional relaxivity for the first time. The proposed nanoprobe was synthesized using a straightforward one-pot method under mild conditions, exhibiting excellent biocompatibility, good water solubility, high Gd content (6 %), and outstanding relaxivity (41.17 mM-1s−1). In vivo magnetic resonance angiography (MRA) demonstrated that the BSA-COOH-Gd 2 O 3 nanoprobe (0.05 mmol Gd/kg, equivalent to half of the clinical dose) exhibited a sustained and significantly enhanced vascular enhancement effect for at least 2 h with exceptional resolution, enabling clear visualization of vessels as small as 0.3 mm at 3.0 T and 0.13 mm at 9.4 T. Both the severity and location of vascular narrowing can be accurately identified in a carotid artery stenosis model and the tumor can be sensitively detected in a tumor model via the nanoprobe-based MRI. Our study provides an upgraded biomineralization technique for synthesizing high-performance MRI nanoprobes for various applications. [ABSTRACT FROM AUTHOR]

• Predicting thermal decomposition temperatures with error of 41–29 K. • Electronic and topological descriptors dominate prediction accuracy. • Descriptors related to multi-level interactions are needed in the future. Machine learning is an emerging approach to predict thermal decomposition temperature in the field of energetic materials, while an assessment of the descriptor applicability is still lacking. In this work, we have systematically established 5 general descriptor sets for 1091 compounds and combined them with 9 algorithms to construct a suite of predictive models with mean absolute error ranging 41–29 K, which is comparable to the cutting-edge endeavors. Our study emphasizes the significant influence of multi-level structural interactions on the thermal stability and decomposition of energetic materials, contributing insights conducive to the development of corresponding descriptors. [Display omitted] [ABSTRACT FROM AUTHOR]

The π-hole interactions are found to be widely existing in energetic materials via data mining, which provides a new crystal engineering perspective for creating low-sensitivity and high-energy materials on the basis of π-hole interactions. [Display omitted] • Data mining to analyze π-hole interactions in more than 2000 energetic crystals. • π-hole interactions found in about 75 % of crystals with densities over 1.7 g/cm3. • π-hole interactions promoting the crystal density and packing coefficient. • Linear trend of interaction energy with positive electrostatic potential in π-hole. • Two conditions forming π-hole interactions via topology and electronic structures. A data mining investigation on more than 2000 crystals of energetic materials (EMs) was conducted to figure out the influences of π-hole interactions on crystal packing and related performances. The statistical analysis results show that π-hole interactions are discovered in about 75 % of EMs with crystal density of greater than 1.7 g/cm3, even in 87 % of the low-sensitivity and high-energy crystals in this work. The π-hole interactions have moderate interaction strength (up to 6 kcal/mol sometimes) that is linearly correlated to the most positive surface electrostatic potential of π-hole, and correspondingly we proposed two essential conditions to form π-hole interactions in view of topology and electronic structures. The results reported herein decipher the importance of π-hole interactions in constructing low-sensitivity and high-energy materials, which have been seldom reported in the previous studies of EMs. In addition to hydrogen bonds and π-π stacking interactions, therefore, π-hole interactions should be acted as another key factor to design supramolecular synthon for the crystal engineering of advanced EMs. [ABSTRACT FROM AUTHOR]

Single-atom loading of the non-precious transition metals (M = Ti, V, Mn, and Fe) on the (100) surface of SrTiO 3 (STO) was theoretically investigated to evaluate the hydrogen evolution reaction (HER) with Gibbs free energy for hydrogen adsorption (∆ G H * ). V 1 -STO stood out owing to the ∆ G H * of − 0.08 eV, which was competitive to the metallic Pt with the value of − 0.09 eV. The d band center rationalized well the primary screening of single-atom non-precious transition metals on STO. Furthermore, strain engineering was applied to refine the HER performance of V 1 -STO. The tensile strain increased the ∆ G H * , while the compressed strain decreased the ∆ G H * . A new descriptor of the d orbital splitting (ε d − gap) was proposed to explain the optimization of the HER performance arising from the surface strains. This work conceives a combinational strategy to evaluate the HER performance, and may give guidance for the sequential design of HER catalysts. [Display omitted] • Screen the vanadium atom from four types of non-precious metal atoms to load on SrTiO 3 (100) surface for hydrogen evolution reaction. • Optimize the HER performance of V 1 -STO by further strain engineering. • Propose the material design strategy composed of first using d band center screening for suitable loading single atom type and then applying ε d − gap screening for optimal strain. [ABSTRACT FROM AUTHOR]

[Display omitted] • The effective approach by database mining to obtain the target scaffolds. • Expanding of the number of fused heterocyclic EMs using the transferring idea. • A combinatorial library design for the fused heterocyclic energetic materials. • High-throughput screening to rapidly search aimed molecules from ∼107 energetic molecules. • The featured scaffold types for constructing highly fused heterocyclic energetic materials. Recently, the fused cyclic compounds have been the object of an increased interest in the field of energetic materials (EMs) due to the trade-off between energy and safety. Compared with the fused cyclic EMs consisting of the azoles or azines, the oxazole-based fused EMs which possibly possess higher energy–density are very lacking. Here, we proposed an efficient approach to design the highly energetic oxazole-based fused materials. The domain-related knowledge promoted an advanced database search for the aromatic oxazole-based scaffolds from the buyable subset of the ZINC20 database, ensuring scaffolds are available for purchase. Then, 171 target scaffolds were transferred into the EM field and cooperated with combinatorial design to construct a chemical space containing over 107 potential energetic molecules. The high-throughput screening was performed in four aspects, namely, density, difficulty of synthesis, detonation performance, and sensitivity, to accelerate the search for candidates. Meanwhile, the statistical analysis through the hierarchical filtrations clarified the potential of 2r-3s and 2r-4s scaffold types for creating highly energetic molecules. Finally, several candidates stood out owing to nearly 10000 m/s detonation velocity and acceptable predicted sensitivity, elucidating the effectiveness of our approach. We anticipate this investigation could not only be a vital point for subsequent fused cyclic EM research, but also offered a new avenue for material design in other fields. [ABSTRACT FROM AUTHOR]

[Display omitted] • A combinatorial library design for the polycyclic energetic materials. • High-throughput screening to rapidly search aimed molecules from ∼105 energetic molecules. • The increased performance by the introduction of F-containing functional groups. • The featured fragments for promoting energy level. • High portability of the proposed workflow consisted of combinatorial library design and high-throughput screening. An advanced approach of combinatorial library design and high-throughput screening was developed to accelerate the search of CHONF-containing energetic materials with higher energy density than the current level. The combinatorial library was constructed with a large chemical space (∼105 molecules) via the fragment-based design, and four criteria, namely, oxygen-fluorine balance, detonation velocity, the drop weight impact height h 50 , and the synthesis difficulty, were proposed to achieve the high-throughput screening. About two thousand target molecules with some promising properties comparable to CL-20 were discovered primarily, and the effectiveness of the proposed approach was further verified by DFT calculations. Two of the top ten screened molecules have high detonation velocities approaching 9900 m/s. Besides, the relationship between structural fragments and properties was revealed based on the statistical analysis of a large number of molecules, showing the importance of featural fragments on promoting detonation performance. Hopefully, the exploration herein could enlighten new insight into the fast discovery of novel high-energy–density materials. [ABSTRACT FROM AUTHOR]

[Display omitted] • Defect properties of Ta 3 N 5 (1 1 0) surface are studied using DFT method. • Defect formation energy is analyzed based upon rigorously verified chemical potential. • Mg is more easily doped on Ta 3 N 5 (1 1 0) surface in nitrogen-rich condition. • Co-defects reduce the influence of single defects on Ta 3 N 5 (1 1 0) surface. The defect properties of Ta 3 N 5 (1 1 0) surface are studied by first-principles calculation. We focus on the formation of three typical defects, oxygen impurity, nitrogen vacancy, and magnesium impurity and further emphasize their roles on changing the electronic structure and band edge position of the surface. Our results show that Mg is more easily doped on (1 1 0) surface in nitrogen-rich condition, in which the formation of co-defects is energetically more favorable. These co-defects can reduce the influence of single defects on the electronic structure and band edge position of the (1 1 0) surface. [ABSTRACT FROM AUTHOR]

Two novel donor-acceptor (D-A) polymers based on two-dimensional conjugated alkylthienyl substituted benzo[1,2-b:4,5-b′]dithiophene and difluorine substituted isoindigo derivatives were synthesized with the structures as poly{6-(4,8-bis(4,5-dioctylthiophen-2-yl)-benzo[1,2-b:4,5-b′]-dithiophen-2-yl)−5,5′-difluoro-1,1′-dioctyl-isoindigo} (P1) and poly{5-(4,8-bis(4,5-dioctyl-thiophen-2-yl)-benzo[1,2-b:4,5-b′]-di-thiophen-2-yl)−4,6-difluoro-1,1′-dioctyl-isoindigo} (P2), respectively. Thermal stability, absorption properties, energy levels and photovoltaic properties of the polymers were intensively investigated. The symmetric polymer P1 showed broad absorption in comparison with the asymmetric polymer P2 both in solution and solid film, corresponding to their band gaps of 1.45 (P1) and 1.59 (P2) eV, respectively. The copolymers possessed similar high-lying highest occupied molecular orbital (HOMO) levels of – 5.34 (P1) and – 5.32 eV (P2). The performance of conventional solar cells based on copolymers/PCBM (PC 61 BM and PC 71 BM) films were investigated. All of P2 -based PSCs delivered superior power conversion efficiencies (PCEs) and higher short circuit current (Jsc) than P1 -based devices, where a best PCE up to 4.23% was obtained from P2 /PC 71 BM device by THF solvent-vapor-annealing (SVA) treatment with an open-circuit voltage (Voc) of 0.88 V, a Jsc of 8.27 mA/cm2 and a fill factor (FF) of 0.578. The encouraging performance was attributed to its good miscibility, preferable nanophase separation and high mobilities, as well as efficient exciton dissociation with weak bimolecular and trap recombination. In this study, the incorporated position of fluorine atoms on IID-based copolymer influences not only the thin-film structure such as phase separation structure but also photophysical/electrochemical properties and photovoltaic performance, which highlights a new strategy for the design and synthesis of fluorinated D-A polymers. [Display omitted] • Two novel D-A polymers based on BDT and difluorinated isoindigo were designed. • Symmetric polymer P1 showed larger absorption than asymmetric P2 with similar HOMO. • The performance of polymers fabricated with PC 61 BM and PC 71 BM was studied. • P2 showed higher performance than P1 in all the devices with a best PCE of 4.23%. • F position affects absorption, morphology, exciton dissociation and recombination. [ABSTRACT FROM AUTHOR]

The detonation heat is the main performance index of ammunition used in air-to-air and underwater weapons. In the present work, a method for predicting the detonation heat performance of nitrogen-containing compounds based on RF combined QSAR is established. Firstly, the molecular descriptors of nitrogen-containing compounds and the corresponding detonation heat performance parameters are calculated by Gaussian 09 and Codessa 3.2 software, and normalization was used for eliminating orders of difference between the unit and order of magnitude. On the basis, the variable importance (VI) was applied to select the feature variables in the molecular descriptor, and the variable importance threshold was optimized based on out of bag (OOB) error estimation. Then, the optimized feature variables were compression by wavelet transform (WT), and the obtained result was compared with the RF models based on VI. Under the optimized characteristic molecular descriptors, an RF-QSAR relationship model based on the prediction of the detonation heat performance of nitrogen-containing compounds was constructed, and the detonation heat performance of nitrogen-containing compounds in the prediction set was predicted. The results show that the wavelet transform-variable importance-random forest-quantitative structure-activity relationship (WT-VI-RF-QSAR) model can obtain better prediction performance and can more accurately predict the detonation heat performance of nitrogen-containing compounds. The correlation coefficient of calibration set (R2 C) is 0.9652, the mean relative error (MREC) is 9.03%, and the R2 P of prediction set is 0.8801, MREP is 10.52%. Compared with traditional experimental testing methods, this method has the advantages of fast analysis speed, accurate prediction results, and short monitoring period, etc. This research provides new ideas and methods for the performance prediction of energetic compounds and the design of new energetic materials. The prediction of the detonation heat of nitrogen compounds via random forest (RF) and a hybrid variable selection method. [Display omitted] • A method for predicting the detonation heat performance of nitrogen-containing compounds based on RF-QSAR is established. • A mixed variable selection method based on WT-VI was used to improve the predictive performance of RF model. • Compared with traditional methods, the method has the merits of fast analysis speed, precise prediction result, and safe. [ABSTRACT FROM AUTHOR]

Purpose: Financial toxicity is an important issue in cancer that affects quality of life and treatment adherence. Screening can identify patients at risk but consensus on appropriate timing or methods is lacking., Methods: We sent an anonymous survey to e-mail subscribers of a nationwide breast cancer-specific philanthropic organization in July 2023 asking about financial toxicity screening preferences. Frequencies, percentages, and medians were calculated for categorical and continuous variables., Results: Of 5,774 potential participants, 738 respondents with a confirmed cancer diagnosis participated (12.7% response rate). Participants were 93% female (n = 690), had a median age of 50 years (IQR, 44-57), were 57% non-Hispanic White (n = 418), 20% Black/African-American (n = 149), 9.2% Hispanic (n = 68). 93% confirmed a breast cancer diagnosis (n = 689), and 54% were currently undergoing treatment (n = 400). Most indicated not being asked about financial stressors by (58%, n = 425) and not receiving assistance from their care team (68%, n = 498). Most preferred for providers to reach out regarding financial needs (83%, n = 615). Most wished for these discussions to take place early (when first diagnosed [45%, n = 334] or when treatment selected [37%, n = 275]) and to be asked frequently (each appointment [42%, n = 312] or once per month [36%, n = 268]). Participants felt most comfortable discussing financial needs with a social worker or patient/financial navigator (92%, n = 679), in person (75%, n = 553), or via telephone (65%, n = 479)., Conclusion: Patients in this sample primarily consisting of women with breast cancer desired financial screening to occur early, often, and to be initiated by their providers. Patient preferences can inform optimal implementation of financial toxicity screening practices. Continued work refining best practices for financial toxicity screening should incorporate these patient preferences.

Layered energetic materials (LEMs) can effectively balance energy and mechanical sensitivity, making them a current research focus in the field of energetic materials. However, the influence of the layered stacking pattern on impact sensitivity is still unclear, leading to the lack of advanced design strategies for high-energy low-sensitivity LEMs. Herein, we first utilize novel indicators such as maximum plane separation and hydrogen bond dimension to perform high-throughput screening on over 10 6 candidate structures, resulting in 17 target crystals. A systematic analysis was then conducted on the relationships between the bond dissociation energy (BDE) of the weakest energy-storing bond at the molecular level, the intralayer hydrogen bond energy (HBE), and the sliding energy barrier (SEB) at the crystal level with impact sensitivity. The findings suggest that a material can have low sensitivity only if at least two of the three properties perform well, and the interlayer sliding resistance can be reduced by enhancing the intermolecular hydrogen bond interactions, which reasonably explains the experimental phenomena. More importantly, we developed a prediction model for the impact sensitivity of LEMs with a coefficient of determination of 0.88. Additionally, factors affecting HBE and SEB were identified, and a linear model was established based on molecular-level feature variables. Finally, a new strategy for designing high-energy low-sensitivity LEMs was proposed, namely, empowerment at the molecular scale and desensitization at the crystal scale. This study integrates high-throughput screening, multilevel structure-property relationship analysis, and mathematical model construction, offering new perspectives for the development of novel high-energy and low-sensitivity energetic materials.

Shape-anisotropic hydrogel microparticles have attracted considerable attention for drug-delivery applications. Particularly, nonspherical hydrogel microcarriers with enhanced adhesive and circulatory abilities have demonstrated value in gastrointestinal drug administration. Herein, inspired by the structures of natural suckers, we demonstrate an ionic polymerization-based production of calcium (Ca)-alginate microparticles with tunable shapes from Janus emulsion for the first time. Monodispersed Janus droplets composed of sodium alginate and nongelable segments were generated using a coflow droplet generator. The interfacial curvatures, sizes, and production frequencies of Janus droplets can be flexibly controlled by varying the flow conditions and surfactant concentrations in the multiphase system. Janus droplets were ionically solidified on a chip, and hydrogel beads of different shapes were obtained. The in vitro and in vivo adhesion abilities of the hydrogel beads to the mouse colon were investigated. The anisotropic beads showed prominent adhesive properties compared with the spherical particles owing to their sticky hydrogel components and unique shapes. Finally, a novel computational fluid dynamics and discrete element method (CFD-DEM) coupling simulation was used to evaluate particle migration and contact forces theoretically. This review presents a simple strategy to synthesize Ca-alginate particles with tunable structures that could be ideal materials for constructing gastrointestinal drug delivery systems.

In this paper, we report the first example of impact sensitivity prediction based on the genetic function approximation (GFA) as a regression method. The prediction is applicable for a wide variety of chemical families, which include nitro compounds, peroxides, nitrogen-rich salts, heterocycles, etc. Within this work, we have obtained 7 empirical models (with 27-32 basis functions), which all provide 0.80≤R 2 ≤0.83 and 7.2 J≤RMSE≤7.8 J (for 450 training set compounds) and 0.64≤R 2 ≤0.70 and 11.2 J≤RMSE≤12.4 J (for 170 test set compounds). The models were developed using Friedman Lack-of-Fit as a scoring function, which allows avoiding an overfitting. All the models have simple descriptors as basis functions and include linear splines. Furthermore, the applied descriptors do not require expensive calculation procedures, namely, non-empirical quantum-chemical calculations, complex iterative procedures, real space electron density analysis, etc. Most descriptors are based on structural and topological analysis and a part of them require very cheap semi-empirical PM6 calculations. The prediction takes a few minutes as an average, and most of the time is for the structure preparation and manual calculation of the descriptor "Increment", which is based on our recent incremental theory., (© 2024 Wiley-VCH GmbH.)

Background: Breast cancer (BC) is the most commonly diagnosed female cancer. Homeobox protein MEIS2, a key transcription factor, is involved in the regulation of many developmental and cellular processes. However, the role of MEIS2 in the development of breast cancer is still unclear., Aims: We aimed to examine the role of myeloid ecotropic insertion site (MEIS2) in breast cancer and the association of MEIS2 with breast cancer clinical stages and pathological grades. We revealed the underlying mechanism by which MEIS2 affected breast cancer cell growth and tumor development., Methods and Results: Using human BC cell lines, clinical samples and animal xenograft model, we reveal that MEIS2 functions as a tumor suppressor in breast cancer. The expression of MEIS2 is inversely correlated with BC clinical stages and pathological grades. MEIS2 knockdown (MEIS2-KD) promotes while MEIS2 overexpression suppresses breast cancer cell proliferation and tumor development in vitro and in animal xenograft models, respectively. To determine the biological function of MEIS2, we screen the expression of a group of MEIS2 potential targeting genes in stable-established cell lines. Results show that the knockdown of MEIS2 in breast cancer cells up-regulates the IL10 expression, but MEIS2 overexpression opposed the effect on IL10 expression. Furthermore, the suppressive role of MEIS2 in breast cancer cell proliferation is associated with the IL10 expression and myeloid cells infiltration., Conclusion: Our study demonstrates that the tumor suppressor of MEIS2 in breast cancer progression is partially via down regulating the expression of IL10 and promoting myeloid cells infiltration. Targeting MEIS2 would be a potentially therapeutic avenue for BC., (© 2024 The Authors. Cancer Reports published by Wiley Periodicals LLC.)

A new energetic salt, hydrazinium 5-nitro-3-dinitromethyl-2 H -pyrazole, was synthesized using 1-nitro-3-trinitromethylpyrazole and hydrazine as raw materials and fully characterized by IR and NMR spectroscopy, elemental analysis, and X-ray crystallography. The isomerization of N -nitropyrazole in the reaction condition was first reported and the possible mechanism was explained by the density functional theory method. The salt has good density, high positive enthalpy of formation superior to those of the RDX and HMX, and good detonation properties comparable to those of RDX. By denitration and isomerization reactions, the salt gains a better thermal stability and lower sensitivity toward impact and friction compared with its parent compound. Based on an overall energetic evaluation, the salt has a promising future as an alternative explosive. The research also contributes to the synthesis and application of polynitro-substituted N -heterocyclic compounds as energetic materials., Competing Interests: The authors declare no competing financial interest., (Copyright © 2019 American Chemical Society.)

Objective: To evaluate the association between single nucleotide polymorphisms of calcium/calmodulin-dependent kinase 4 (CAMK4) and the therapeutic effect of amlodipine in essential hypertensive patients in Chinese Han nationality.
, Methods: A total of 108 mild-to-moderate essential hypertension patients in Chinese Han nationality were treated with amlodipine for 8 weeks at a dosage of 5 mg/d. Polymerase chain reaction-restriction fragment length polymorphism was performed to detect the genotypes (rs10491334). Blood pressure was measured and analyzed.
, Results: The result of rs10491334 polymorphism of CAMK4 was consistent with Hardy-Weinberg equilibrium distribution and the frequencies of C allele and T allele were 88.89% and 11.11%, respectively. The systolic blood pressure and diastolic blood pressure before amlodipine treatment were not statistically different among different genotype carriers (P>0.05). The blood pressure was significantly reduced in all patients after amlodipine treatment (P<0.05). Systolic blood pressure was significantly decreased in patients with rs10491334 CC genotype and CT genotype compared with those patients with rs10491334 TT genotype. Total effective rates of CT and TT carriers were higher than those of the CC genotype carriers (P<0.01).
, Conclusion: The CAMK4 gene polymorphism might be associated with the efficacy of calcium channel blocker in treating mild-to-moderate essential hypertension patients.