Density Functional Theory Calculations and Infrared Spectral Analysis of Lignin.

Lignin is one of the building blocks of plant cell walls, and the study of the spectral characterization of its cleavage process can help to monitor the production and reuse of straw after decay. In this paper, four theoretical model structures of lignin formed by lignin G monomers and connected by β-O-4 bonding type were optimized and calculated based on the density functional theory using the B3LYP/3-21g and B3LYP/6-311g basis sets. The results showed that the theoretical infrared spectra of lignin increased sequentially in the absorption peaks of 1500 cm blue shift and 2932 cm and 1200 cm red shift, while the latter three theoretical models showed new infrared absorption peaks of 716 cm and 823 cm due to the presence of the β-O-4 structure, which is of great value for the theoretical spectral study of organic macromolecules and also provides data support for the spectral change in lignin in the degradation of graminaceous plants.

Experimental study on mechanical response and crack evolution law of coal and sandstone under different stress environments.

In order to study the mechanical response and crack evolution law of different lithologic rock bodies under different stress environments in deep stress mines, based on the deviator stress theory, the actual triaxial disturbance unloading rock test system was used to simulate the stress occurrence environment of the original rock. The mechanical characteristics of different σ2 coal rock masses were studied, and the crack evolution law of coal and sandstone under different stress environments was analyzed. The results show that the increase of σ2 inhibits the deformation in the σ2 direction of coal and sandstone, promotes the expansion and deformation in the σ3 direction, and enhances its peak strength and elastic modulus.

Biomechanical analysis of different techniques for residual bone defect from tibial plateau bone cyst in total knee arthroplasty.

Background: In patients with tibial plateau bone cysts undergoing total knee arthroplasty (TKA), bone defects commonly occur following tibial plateau resection. Current strategies for addressing these defects include bone grafting, bone cement filling, and the cement-screw technique. However, there remains no consensus on the optimal approach to achieve the best surgical outcomes.

Tenascin-C induces transdifferentiation of retinal pigment epithelial cells in proliferative vitreoretinopathy.

Proliferation and transdifferentiation of the retinal pigment epithelium (RPE) are hallmarks of proliferative vitreoretinopathy (PVR); however, the critical regulators of this process remain to be elucidated. Here, we investigated the role of tenascin-C in PVR development. In vitro, exposure of human ARPE-19 (hRPE) cells to TGF-β2 increased tenascin-C expression.

Intraoperative cell salvage reduces postoperative allogeneic blood transfusion and shortens off-bed time in simultaneous bilateral total hip arthroplasty: a single-center retrospective study.

Background: Simultaneous bilateral total hip arthroplasty (SI-THA) results in more blood loss and a greater need for postoperative allogeneic blood transfusion (ABT). Previous studies have reported that multimodal patient blood management (PBM) strategies were associated with a smaller effect of intraoperative cell salvage (ICS) in unilateral total hip arthroplasty. However, there are few studies on the role of ICS in SI-THA.

Coupling coordination between digital village construction and agricultural carbon emissions in China.

Exploring the coupling coordination degree (CCD) between digital village construction (DVC) and agricultural carbon emissions (ACE) is crucial for promoting village revitalization and sustainable agricultural development. Analyzing data from 30 provinces in China in 2011-2020, this paper employs the CCD model, the Dagum Gini coefficient, and the geographic detector for in-depth analysis. The results show that the overall level of CCD gradually increases over time, but the national CCD still remains in a state of "low coordination," and there are apparent spatial differences in the CCD among provinces.

Mercury isotope evidence for the importance of recycled fluids in collisional ore systems.

The sources of fluids and metals in porphyry systems of continental-collision settings are poorly constrained. Mercury isotopes display unique mass-independent fractionation (expressed as ΔHg) and may provide important constraints on metal and volatile sources given that Hg is a highly volatile metal. Here, we report Hg isotope data on ore-forming porphyries, barren magmatic rocks, and mantle-derived mafic magmas from southern Tibet.

Deep simulated annealing for the discovery of novel dental anesthetics with local anesthesia and anti-inflammatory properties.

Multifunctional therapeutics have emerged as a solution to the constraints imposed by drugs with singular or insufficient therapeutic effects. The primary challenge is to integrate diverse pharmacophores within a single-molecule framework. To address this, we introduced DeepSA, a novel edit-based generative framework that utilizes deep simulated annealing for the modification of articaine, a well-known local anesthetic.

Molecular Transformers: Adaptive Multitarget Ligands for Esterase-Induced Transition from Analgesics to Anesthetics.

Multitarget strategies are essential in addressing complex diseases, yet developing multitarget-directed ligands (MTDLs) is particularly challenging when aiming to engage multiple therapeutic targets across different tissues. Here, we present a molecular transformer strategy, enhancing traditional MTDLs. By utilizing esterase-driven hydrolysis, this approach mimics the adaptive nature of transformers for enabling molecules to modify their pharmacological effects in response to the biological milieu.

The temporal progression of lung immune remodeling during breast cancer metastasis.

Tumor metastasis requires systemic remodeling of distant organ microenvironments that impacts immune cell phenotypes, population structure, and intercellular communication. However, our understanding of immune phenotypic dynamics in the metastatic niche remains incomplete. Here, we longitudinally assayed lung immune transcriptional profiles in the polyomavirus middle T antigen (PyMT) and 4T1 metastatic breast cancer models from primary tumorigenesis, through pre-metastatic niche formation, to the final stages of metastatic outgrowth at single-cell resolution.

Exosomes regulate doxorubicin resistance in breast cancer via miR-34a-5p/NOTCH1.

Breast cancer (BRCA) is the most common cancer among women. Adriamycin (ADR), also known as doxorubicin (Dox), is a commonly used chemotherapeutic agent for BRCA patients, however, the susceptibility of tumor cells to develop resistance to Dox has severely limited its clinical use. One new promising therapeutic target for breast cancer patients is exosomes.

FOXO1 is a master regulator of memory programming in CAR T cells.

A major limitation of chimeric antigen receptor (CAR) T cell therapies is the poor persistence of these cells in vivo. The expression of memory-associated genes in CAR T cells is linked to their long-term persistence in patients and clinical efficacy, suggesting that memory programs may underpin durable CAR T cell function. Here we show that the transcription factor FOXO1 is responsible for promoting memory and restraining exhaustion in human CAR T cells.

UPLC-Q-Exactive Orbitrap-MS and network pharmacology for deciphering the active compounds and mechanisms of stir-fried Raphani Semen in treating functional dyspepsia.

Background: As a traditional digestive medicine, stir-fried Raphani Semen (SRS) has been used to treat food retention for thousands of years in China. Modern research has shown that SRS has a good therapeutic effect on functional dyspepsia (FD). However, the active components and mechanism of SRS in the treatment of FD are still unclear.

Regulation of immune signal integration and memory by inflammation-induced chromosome conformation.

3-dimensional (3D) genome conformation is central to gene expression regulation, yet our understanding of its contribution to rapid transcriptional responses, signal integration, and memory in immune cells is limited. Here, we study the molecular regulation of the inflammatory response in primary macrophages using integrated transcriptomic, epigenomic, and chromosome conformation data, including base pair-resolution Micro-Capture C. We demonstrate that interleukin-4 (IL-4) primes the inflammatory response in macrophages by stably rewiring 3D genome conformation, juxtaposing endotoxin-, interferon-gamma-, and dexamethasone-responsive enhancers in close proximity to their cognate gene promoters.

Direct and Continuous Monitoring of Multicomponent Antibiotic Gentamicin in Blood at Single-Molecule Resolution.

Point-of-care monitoring of small molecules in biofluids is crucial for clinical diagnosis and treatment. However, the inherent low degree of recognition of small molecules and the complex composition of biofluids present significant obstacles for current detection technologies. Although nanopore sensing excels in the analysis of small molecules, the direct detection of small molecules in complex biofluids remains a challenge.

Development of Chinese herbal medicine for sensorineural hearing loss.

According to the World Health Organization's world report on hearing, nearly 2.5 billion people worldwide will suffer from hearing loss by 2050, which may contribute to a severe impact on individual life quality and national economies. Sensorineural hearing loss (SNHL) occurs commonly as a result of noise exposure, aging, and ototoxic drugs, and is pathologically characterized by the impairment of mechanosensory hair cells of the inner ear, which is mainly triggered by reactive oxygen species accumulation, inflammation, and mitochondrial dysfunction.

Early and delayed blood-brain barrier permeability predicts delayed cerebral ischemia and outcomes following aneurysmal subarachnoid hemorrhage.

Objectives: This study aimed to monitor blood-brain barrier permeability within 24 h and during the delayed cerebral ischemia (DCI) time window (DCITW) spanning 4-14 days after aneurysmal subarachnoid hemorrhage (aSAH) and to investigate its correlation with both DCI occurrence and outcomes at three months.

Methods: A total of 128 patients were stratified based on the DCI occurrence and three-month modified Rankin scale scores. Comparison of K at admission (admission K) and during DCITW (DCITW K) was conducted between DCI and non-DCI groups, as well as between groups with good and poor outcomes.

Identification of the first selective bioluminescent probe for real-time monitoring of carboxylesterase 2 and .

Carboxylesterase (CES), a main hydrolysis enzyme family in the human body, plays a crucial role in drug metabolism. Among them, CES1 and CES2 are the primary subtypes, and each exhibits distinct distribution and functions. However, convenient and non-invasive methods for distinguishing them and the real-time monitoring of CES2 are relatively rare, hindering the further understanding of physiological functions and underlying mechanisms.

Activation of the glutamatergic cingulate cortical-cortical connection facilitates pain in adult mice.

The brain consists of the left and right cerebral hemispheres and both are connected by callosal projections. Less is known about the basic mechanism of this cortical-cortical connection and its functional importance. Here we investigate the cortical-cortical connection between the bilateral anterior cingulate cortex (ACC) by using the classic electrophysiological and optogenetic approach.

A Novel Bifunctional μOR Agonist and σR Antagonist with Potent Analgesic Responses and Reduced Adverse Effects.

Bifunctional ligands possessing both μOR agonism and σR antagonism have shown promise in producing strong analgesic effects with reduced opioid-related side effects. However, the μOR agonism activity of most dual ligands diminishes compared with classical opioids, raising concern about their effectiveness in managing nociceptive pain. In this study, a new class of dual μOR agonist/σR antagonist was reported.

Iron derived from NCOA4-mediated ferritinophagy causes cellular senescence via the cGAS-STING pathway.

Cellular senescence is a hallmark of aging and has been linked to age-related diseases. Age-related macular degeneration (AMD), the most common aging-related retinal disease, is prospectively associated with retinal pigment epithelial (RPE) senescence. However, the mechanism of RPE cell senescence remains unknown.

Qualitative and quantitative analysis of the component variations of Raphani Semen during the stir-frying process and elucidation of transformation pathways of multiple components.

Raphani Semen (RS) encompasses two distinct application forms in Chinese clinical practice: raw RS (RRS) and stir-fried RS (SRS). They exhibit divergent drug properties and effects, as described in traditional Chinese medicine theory known as "Sheng shu yi zhi, sheng sheng shu jiang". The dissimilarity in RS's drug properties is intrinsically linked to alterations in its internal components during the stir-frying process.