Failure characteristics and stress field distribution law of roadway in downward mining of deep close distance coal seam.

Deep close distance coal seam mining is affected by the goaf of upper coal and remaining coal pillar, and the roadway of lower coal is difficult to maintain stability. By means of theoretical analysis, physical simulation test and numerical simulation, this paper analyzes the failure characteristics of roadway in deep close distance coal seam and the evolution law of stress field, and optimizes the reasonable layout of lower coal roadway. The results show that: (1) The analytical formula of the evolution of the floor principal stress difference with depth is derived theoretically, and the distribution law of the shear stress of the rock mass in the floor of the coal seam is obtained.

Redox-neutral depolymerization of lignin-derived aryl ethers catalyzed by Rh(III)-complexes: a mechanistic insight.

Density functional theory (DFT) calculations at the TPSSh-D3(BJ)/def2-TZVP (SMD, water) level of theory were performed to understand the mechanism of redox-neutral depolymerization of four types of lignin-derived aryl ether dimers catalyzed by rhodium-terpyridine ([Rh]) and a binuclear Rh complex ([2Rh]). The cleavage of the C-O bond in the β-O-4 model compound was initiated by the dehydrogenation of the alcohol moiety into a ketone intermediate, followed by the reductive cleavage of the ether bond, producing phenol and aromatic ketone products. The [Rh]-OH intermediate, generated by the interaction between the Rh-complex and NaOH, facilitated the transformation of the alcohol group to a CO group in the lignin model compound and subsequent H-transfer, selectively forming rhodium-H active species and the ketone intermediate.

Pt(IV) Prodrug Photoactivation: A Promising Strategy for Cancer Therapy.

Platinum (II) drugs, including cisplatin, carboplatin, and oxaliplatin, have achieved significant clinical success in cancer treatment. However, their clinical application has been greatly hindered by various adverse factors, such as non-specific activation and drug resistance. Compared with Pt(II) drugs, the axial ligands within Pt(IV) compounds can improve the pharmacokinetic properties, selectivity, and biological activity, implementing alternative cytotoxic mechanisms beyond DNA cross-linking and partially overcoming drug resistance.

Marine bromophenols suppressed choroidal neovascularization by targeting HUWE1 through NF-κb signaling pathway.

Inflammation plays a key role in the progression of choroidal neovascularization (CNV). Regular intravitreal injection of anti-VEGF medication is required for many patients to sustain eye condition as CNV always recurs due to persistent chronic inflammation in the retina and choroid. Marine bromophenols (BDB) have been widely studied due to their diverse bioactivities, including anti-inflammatory effect, though the mechanism of which remained unclear.

Pyrroloquinoline quinone inhibits PCSK9-NLRP3 mediated pyroptosis of Leydig cells in obese mice.

Abnormal lipid metabolism and chronic low-grade inflammation are the main traits of obesity. Especially, the molecular mechanism of concomitant deficiency in steroidogenesis-associated enzymes related to testosterone (T) synthesis of obesity dominated a decline in male fertility is still poorly understood. Here, we found that in vivo, supplementation of pyrroloquinoline quinone (PQQ) efficaciously ameliorated the abnormal lipid metabolism and testicular spermatogenic function from high-fat-diet (HFD)-induced obese mice.

Interpretable XGBoost-SHAP Model Predicts Nanoparticles Delivery Efficiency Based on Tumor Genomic Mutations and Nanoparticle Properties.

Understanding the complex interaction between nanoparticles (NPs) and tumors in vivo and how it dominates the delivery efficiency of NPs is critical for the translation of nanomedicine. Herein, we proposed an interpretable XGBoost-SHAP model by integrating the information on NPs physicochemical properties and tumor genomic profile to predict the delivery efficiency. The correlation coefficients were 0.

Theranostic mesoporous platinum nanoplatform delivers halofuginone to remodel extracellular matrix of breast cancer without systematic toxicity.

The enriched collagens in the extracellular matrix (ECM) of breast cancer substantially impede drug delivery. Halofuginone (HF), a potent antifibrotic agent, was effective to deplete the collagens and remodel the ECM by inhibiting the TGFβ pathway. However, the application of HF was hindered by its strong liver toxicity.

Geometric Signatures as Important Factors to Control the Photo-Stabilities of the Phosphorescent Pd(II)/Pt(II) Complexes: A Case Study.

Operation lifetime, as an important parameter, determines the performance of phosphorescent organic light-emitting diodes (OLEDs). Unveiling the intrinsic degradation mechanism of emission material is crucial for improving the operation's lifetime. In this article, the photo-stabilities of tetradentate transition metal complexes, the popular phosphorescent materials, are explored by means of density functional theory (DFT) and time-dependent (TD)-DFT, aiming to illustrate the geometric signatures as important factors to control the photo-stabilities.

[Anatomical observation and CT three-dimensional reconstruction of Five-shu acupoints of Shaoyin Heart Meridian in rabbit's forelimb].

Objective: To investigate the location and anatomical structure of "Shaochong"(HT9), "Shaofu"(HT8), "Shenmen"(HT7), "Lingdao"(HT4) and "Shaohai"(HT3) in the rabbit's forelimb.

Methods: Sixteen rabbits (half male and half female) were used in the present study. By referring to the national standards on the location of acupoints in the human body and the literature about the location of acupoints in the rabbit, and by using the method of comparative anatomy, the location and needling operation of the Five-shu acupoints of Shaoyin Heart Meridian on the rabbit's forelimb were defined, and these acupoints were needled and CT three-dimensional reconstruction were conducted.

Acupoint catgut embedding improves learning and memory impairment in vascular dementia rats.

Background: Vascular dementia (VD) is a disease that affects brain function through cerebrovascular disease. Due to its complex pathogenesis, there is no effective drug treatment for VD. The present study aimed to evaluate the role of acupoint catgut embedding in the treatment of rats with VD and its possible molecular mechanism.

Controlling the Triplet Potential Energy Surface of Bimetallic Platinum(II) Complex by Constructing Structure-Property Relationship: A Theoretical Exploration.

For phosphorescent materials, managing the triplet potential energy surface stands for controlling the phosphorescence quantum yield. However, due to the complexity and variability, the triplet potential energy surface can be managed with difficulty. In this work, a series of bimetallic Pt(II) complexes, namely , , , , , and , are employed as models to construct a relationship between the structures and triplet potential energy surfaces, aiming to achieve meaningful information to manage the triplet potential energy surface.

Inhibition of MORC2 Mediates HDAC4 to Promote Cellular Senescence through p53/p21 Signaling Axis.

(1) Background: Colorectal cancer (CRC) is a common gastrointestinal malignancy, accounting for the second largest gastrointestinal tumor. MORC2, a newly discovered chromatin remodeling protein, plays an important role in the biological processes of various cancers. However, the potential mechanistic role of MORC2 in promoting proliferation of CRC carcinoma remains unclear.

Zn(OTf)-Promoted Isocyanide-Based Three-Component Reaction: Direct Access to 2-Oxazolines and β-Amino Amides.

An efficient one-pot reaction of propargylamides, isocyanides, and water catalyzed by zinc was developed for the rapid construction of 2-oxazolines with a wide functional group tolerance. The methylene-3-oxazoline was proven to play a vitally important role to start the tandem cascade transformation through unfunctionalized alkynes with sequential nucleophilic addition approaches of isocyanide and water. Notably, with a slight alteration of the reaction temperature and the addition of one molecule of water, various β-amino amide derivatives were synthesized in good to excellent yields.

Relationship Between Proactive Personality and Entrepreneurial Intentions in College Students: Mediation Effects of Social Capital and Human Capital.

The research aims to explore the influence mechanism of proactive personality on the entrepreneurial intentions of college students. Adopting proactive personality scale, social capital scale, human capital scale, and entrepreneurial intention scale, this research tested valid samples of 300 Chinese college students. The results revealed that proactive personality exerted a significant and positive impact on the entrepreneurial intentions.

Investigate the Relationship between Structure and Triplet Potential Energy Surface to Control the Phosphorescence Quantum Yield of Platinum(II) Complex: A Theoretical Investigation.

Triplet potential energy surfaces are extremely important for phosphors because they are closely related to radiative and nonradiative decay processes. In this article, the correlations between the strctures and the triplet potential energy surfaces for Pt(II) complexes are investigated in detail with the help of density functional theory (DFT). The calculated results indicate that triplet hypersurface minima with different configurations, i.

The Predictive Value of the Monocyte-to-Lymphocyte Ratio and Monocyte-to-Haematocrit Ratio for Cardiac Rupture Patients with Acute Myocardial Infarction: A Propensity Score Matching Analysis.

Background: Cardiac rupture (CR) is a serious complication of acute myocardial infarction (AMI). We aimed to explore the predictive value of blood cell parameters for identifying CR in patients with AMI using the introduction of propensity score matching (PSM).

Methods: This retrospective study enrolled patients who were diagnosed with AMI from January 2013 to May 2020.

Dieckmann Condensation of Ugi -Acylamino Amide Product: Facile Access to Functionalized 2,2-Disubstituted Indolin-3-ones.

Structurally unique 2,2-disubstituted indolin-3-ones with a quaternary carbon center have been constructed through a novel C-C bond formation at the C3 position of Ugi -acylamino amide adducts employing an organic base-mediated Dieckmann condensation. This facile, flexible protocol can be fine-tuned to construct drug-like pyrazino[1,2-]indole fragments with the same quaternary carbon center only through the variation of the acid part in Ugi input. This novel and expeditious methodology has a broad scope and can rapidly generate the drug-like indolin-3-one core.

Smart Design of Mitochondria-Targeted and ROS-Responsive CPI-613 Delivery Nanoplatform for Bioenergetic Pancreatic Cancer Therapy.

Mitochondria, as the powerhouse of most cells, are not only responsible for the generation of adenosine triphosphate (ATP) but also play a decisive role in the regulation of apoptotic cell death, especially of cancer cells. Safe potential delivery systems which can achieve organelle-targeted therapy are urgently required. In this study, for effective pancreatic cancer therapy, a novel mitochondria-targeted and ROS-triggered drug delivery nanoplatform was developed from the TPP-TK-CPI-613 () prodrug, in which the ROS-cleave thioketal functions as a linker connecting mitochondrial targeting ligand TPP and anti-mitochondrial metabolism agent CPI-613.

Neutrophil percentage-to-albumin ratio and monocyte-to-lymphocyte ratio as predictors of free-wall rupture in patients with acute myocardial infarction.

Backgrounds: Free-wall rupture (FWR) has a high mortality rate. We aimed to find sensitive predictive indicators to identify high-risk FWR patients by exploring the predictive values of neutrophil percentage-to-albumin ratio (NPAR) and monocyte-to-lymphocyte ratio (MLR) on patients with acute myocardial infarction (AMI).

Methods: 76 FWR patients with AMI were collected, and then 228 non-CR patients with AMI were randomly selected (1:3 ratio) in this retrospective study.

Strategy Used to Control the Mechanism of Homogeneous Alkyne/Olefin Hydrogenation: AIMD Simulations and DFT Calculations.

Understanding the mechanism of the catalytic reaction is an effective way to design new high-performance catalysts. The mechanisms of alkyne/olefin hydrogenations catalyzed by a nonclassical Co-N catalyst are explored by ab initio molecular dynamics simulations and density functional theory calculations. From the calculated results, the hydrogenation mechanisms, i.

Phosphine ligand-coated Cu nanoparticle-catalyzed selective semihydrogenation of alkynes: electronic or hindrance effects of the ligand?

Understanding the mechanism of a catalytic reaction is of fundamental importance not only scientifically but also technologically to the design of high-performance catalysts. In this work, the mechanisms of 1-phenyl-1-propyne and cis-β-methylstyrene hydrogenations catalyzed by Cu55 and ligand-coated Cu55 are explored in detail by means of density functional theory (DFT). The calculated results indicate that the semihydrogenation selectivity of the catalyst can be effectively controlled by employing a suitable ligand.

Strategy used to synthesize high activity and low Pd catalyst for Suzuki coupling reaction: an experimental and theoretical investigation.

Unveiling the reaction mechanism is significant for developing high-performance catalysts. In this paper, a series of precisely controlled PdM (M = Cu, Pt, Au, Rh, Ru) dendrimer encapsulated nanoparticles (DENs) has been successfully synthesized. The mechanisms of PdM as catalysts for Suzuki cross-coupling reactions were investigated by combining experimental and theoretical methods.

Correction: One-pot construction of functionalized aziridines and maleimides via a novel pseudo-Knoevenagel cascade reaction.

Correction for 'One-pot construction of functionalized aziridines and maleimides via a novel pseudo-Knoevenagel cascade reaction' by Jie Lei et al., Chem. Commun.

One-pot construction of functionalized aziridines and maleimides via a novel pseudo-Knoevenagel cascade reaction.

An Ugi, novel pseudo-Knoevenagel, ring expansion cascade reaction was discovered and utilized for the synthesis of aziridinyl succinimides in one-pot. Subsequently, densely functionalized aziridines and maleimides have been designed and synthesized through similar cascade reactions. The target compounds were prepared by means of a mild reaction and a simple operation procedure, which could be applicable to a broad scope of starting materials.

The global motion affecting electron transfer in Plasmodium falciparum type II NADH dehydrogenases: a novel non-competitive mechanism for quinoline ketone derivative inhibitors.

With the emergence of drug-resistant Plasmodium falciparum, the treatment of malaria has become a significant challenge; therefore, the development of antimalarial drugs acting on new targets is extremely urgent. In Plasmodium falciparum, type II nicotinamide adenine dinucleotide (NADH) dehydrogenase (NDH-2) is responsible for catalyzing the transfer of two electrons from NADH to flavin adenine dinucleotide (FAD), which in turn transfers the electrons to coenzyme Q (CoQ). As an entry enzyme for oxidative phosphorylation, NDH-2 has become one of the popular targets for the development of new antimalarial drugs.