Molecular Descriptors of Excited-State Property for High-Throughput Screening of Organic Photofunctional Materials.

The excited-state property determines the occurrence of photofunctions in organic materials. We have developed a fragment frontier molecular orbital model for the donor-acceptor-type (--type) systems and constructed molecular descriptors of the excited-state property with charge transfer (CT) or local excitation (LE) based on the orbital information on constituent and fragments. Applying these descriptors, we rapidly screened CT or LE and CT or LE molecules from 2500 molecules generated by the binding of 50 donors and 50 acceptors, and the results of 26 molecules were confirmed by available experiments and first-principles calculations.

Computation-Guided Discovery of Diazole Monosubstituted Tetrazines as Optimal Bioorthogonal Tools.

Monosubstituted tetrazines are important bioorthogonal reactive tools due to their rapid ligation with -cyclooctene. However, their application is limited by the reactivity-stability paradox in biological environments. In this study, we demonstrated that steric effects are crucial in resolving this paradox through theoretical methods and developed a simple synthetic route to validate our computational findings, leading to the discovery of 1,3-azole-4-yl and 1,2-azole-3-yl monosubstituted tetrazines as superior bioorthogonal tools.

A novel approach for automatic classification of macular degeneration OCT images.

Age-related macular degeneration (AMD) and diabetic macular edema (DME) are significant causes of blindness worldwide. The prevalence of these diseases is steadily increasing due to population aging. Therefore, early diagnosis and prevention are crucial for effective treatment.

Deciphering the role of HLF in idiopathic orbital inflammation: integrative analysis via bioinformatics and machine learning techniques.

Idiopathic orbital inflammation, formerly known as NSOI (nonspecific orbital inflammation), is characterized as a spectrum disorder distinguished by the polymorphic infiltration of lymphoid tissue, presenting a complex and poorly understood etiology. Recent advancements have shed light on the HLF (Human lactoferrin), proposing its critical involvement in the regulation of hematopoiesis and the maintenance of innate mucosal immunity. This revelation has generated significant interest in exploring HLF's utility as a biomarker for NSOI, despite the existing gaps in our understanding of its biosynthetic pathways and operational mechanisms.

Nanofiber-reinforced chitosan/gelatine hydrogel with photothermal, antioxidant and conductive capabilities promotes healing of infected wounds.

The wound healing process was often accompanied by bacterial infection and inflammation. The combination of electrically conductive nanomaterials and wound dressings could accelerate cell proliferation through endogenous electrical signaling, effectively promoting wound healing. In this study, polypyrrole was modified with dopamine hydrochloride by an in situ polymerization to form dopamine-polypyrrole (DA-Ppy) conductive nanofibers which successfully enhanced the water dispersibility and biocompatibility of polypyrrole.

A cobalt porphyrin-bridged covalent triazine polymer-derived electrode for efficient hydrogen production.

Pronounced compositional regulation and microstructure evolution have a significant influence on hydrogen electrocatalysis. Herein, for the first time, we demonstrate that N,Co-codoped carbon supported CoN nanoparticles (CoN/N,Co-C-800) derived from a nitrogen-rich porphyrin-bridged covalent triazine polymer (CoTAPPCC) are an effective electrocatalyst for the HER in 1.0 M KOH when compared to CoCoO/N,Co-C-900 (pyrolysis at 900 °C) and CoO/N,Co-C-1000 (pyrolysis at 1000 °C).

The network interactions between the porcine deltacoronavirus nucleocapsid protein and host cellular proteins.

Porcine deltacoronavirus (PDCoV) is an emerging swine coronavirus that can cause diarrhea in pigs of all ages with varying severity. Host-virus protein interactions are critical for intracellular viral replication. Elucidating the interactions between cellular and viral proteins can help us to design antiviral strategies.

Novel spin-lock time sampling strategies for improved reproducibility in quantitative T1ρ mapping.

This study aimed to optimize the sampling of spin-lock times (TSLs) in quantitative T1ρ mapping for improved reproducibility. Two new TSL sampling schemes were proposed: (i) reproducibility-guided random sampling (RRS) and (ii) reproducibility-guided optimal sampling (ROS). They were compared to the existing linear sampling (LS) and precision-guided sampling (PS) schemes for T1ρ reproducibility through numerical simulations, phantom experiments, and volunteer studies.

The significance of recurrent de novo amino acid substitutions that emerged during chronic SARS-CoV-2 infection: an observational study.

Background: De novo amino acid substitutions (DNS) frequently emerge among immunocompromised patients with chronic SARS-CoV-2 infection. While previous studies have reported these DNS, their significance has not been systematically studied.

Methods: We performed a review of DNS that emerged during chronic SARS-CoV-2 infection.

High concentrate diets altered the structure and function of rumen microbiome in goats.

This study used metatranscriptomics to investigate the effects of concentrate diet level on rumen microbiome composition and function in goats. A total of 12 healthy 120-day-old Da'er goats were randomly allotted into two treatments: L group (low dietary concentrate level group, concentrate: forage ratio was 25: 75) and H group (high dietary concentrate level group, concentrate: forage ratio was 80: 20). The study included a 10-day pre-feeding period and a 60-day growth experiment.

25.71 %-Efficiency FACsPbI Perovskite Solar Cells Enabled by A Thiourea-based Isomer.

Various isomers have been developed to regulate the morphology and reduce defects in state-of-the-art perovskite solar cells (PSCs). To insight the structure-function-effect correlations for the isomerization of thiourea derivatives on the performance of the PSCs, we developed two thiourea derivatives [(3,5-dichlorophenyl)amino]thiourea (AT) and N-(3,5-dichlorophenyl)hydrazinecarbothioamide (HB). Supported by experimental and calculated results, it was found that AT can bind with undercoordinated Pb defect through synergistic interaction between N1 and C=S group with a defect formation energy of 1.

Effects of anaerobic treatment on the non-volatile components and angiotensin-converting enzyme (ACE) inhibitory activity of purple-colored leaf tea.

This study investigated the effect of anaerobic treatment on the non-volatile components and angiotensin-converting enzyme (ACE) inhibitory activity in purple-colored leaf tea. Results showed that after 8 h of anaerobic treatment, the γ-aminobutyric acid (GABA) content significantly increased from 0.02 mg/g to 1.

Pyrazolone-Protein Interaction Enables Long-Term Retention Staining and Facile Artificial Biorecognition on Cell Membranes.

Cell membrane genetic engineering has been utilized to confer cell membranes with functionalities for diagnostic and therapeutic purposes but concerns over cost and variable modification results. Although nongenetic chemical modification and phospholipid insertion strategies are more convenient, they still face bottlenecks in either biosafety or stability of the modifications. Herein, we show that pyrazolone-bearing molecules can bind to proteins with high stability, which is mainly contributed to by the multiple interactions between pyrazolone and basic amino acids.

The synchronous upregulation of a specific protein cluster in the blood predicts both colorectal cancer risk and patient immune status.

Background: Early detection and treatment of colorectal cancer (CRC) is crucial for improving patient survival rates. This study aims to identify signature molecules associated with CRC, which can serve as valuable indicators for clinical hematological screening.

Method: We have systematically searched the Human Protein Atlas database and the relevant literature for blood protein-coding genes.

Impact of Bacillus subtilis on Chinese yellow rice wine (Huangjiu) fermentation: Method variations and flavor analysis.

This investigation explores the impact of various fermentation techniques and the inoculation of Bacillus subtilis spores on the physicochemical properties and principal flavor profiles of Huangjiu. Employing sensory analysis, headspace solid-phase microextraction, gas chromatography-tandem mass spectrometry (HS-SPME-GC-MS), and orthogonal partial least squares discriminant analysis (OPLS-DA), we observed that these variables significantly alter the physicochemical attributes of Huangjiu. Our analysis, integrating volatile organic compounds (VOCs) with odor activity values (OAV), revealed that while B.

A Comparative Study on Force-Fields for Interstitial Diffusion in α-Zr and Zr Alloys.

Interstitial diffusion is important for radiation defect evolution in zirconium alloys. This study employed molecular dynamics simulations to investigate interstitial diffusion in α-Zr and its alloys with 1.0 at.

Tissue Culture Response and In Vitro Plant Regeneration of 'Baiyun' (a New Cultivar of Ornamental Crabapple).

'Baiyun' (registration no. 20210210), a new crabapple cultivar, was registered in 2021 by the Nanjing Forestry Unversity. However, the difficult rooting has greatly limited the production of high-quality .

Effects of Heat-Treated CECT-7347 Combined with Fibersol-2 on the Intestinal Health of Cats Submitted to an Abrupt Dietary Change: A Randomized Controlled Study.

Abrupt dietary change can disrupt the intestinal balance in felines. This study aimed to assess the impact of heat-treated CECT-7347 combined with Fibersol-2 on the intestinal health of adult cats before and after dietary change. We selected 24 British shorthair cats, dividing them into two groups.

Elevated expression of Golgi Transport 1B promotes the progression of cervical cancer by activating NF-κB signaling pathway via interaction with TBK1.

As a preventable disease, cervical cancer (cervical squamous cell carcinoma and endocervical adenocarcinoma - CESC) remains a tumor with high morbidity and mortality worldwide, underscoring the pressing need for effective treatment strategies. This research identified Golgi transport 1B (GOLT1B) as a critical gene involved in the development of cervical cancer. Gene Expression Omnibus (GEO) datasets were investigated to determine the upregulation of GOLT1B in cervical cancer tissue compared to normal tissue.

A drug-mediated organic electrochemical transistor for robustly reusable biosensors.

Reusable point-of-care biosensors offer a cost-effective solution for serial biomarker monitoring, addressing the critical demand for tumour treatments and recurrence diagnosis. However, their realization has been limited by the contradictory requirements of robust reusability and high sensing capability to multiple interactions among transducer surface, sensing probes and target analytes. Here we propose a drug-mediated organic electrochemical transistor as a robust, reusable epidermal growth factor receptor sensor with striking sensitivity and selectivity.

HARMONIZE Asia: A Phase III Randomized Study to Investigate the Efficacy and Safety of Sodium Zirconium Cyclosilicate in Patients with Hyperkalemia in China.

Purpose: Sodium zirconium cyclosilicate (SZC) is an oral potassium (K)-lowering therapy for adults with hyperkalemia. HARMONIZE Asia (ClinicalTrials.gov identifier: NCT03528681) evaluated the efficacy and safety of SZC in Chinese patients with hyperkalemia.