An Interpretable Deep Learning and Molecular Docking Framework for Repurposing Existing Drugs as Inhibitors of SARS-CoV-2 Main Protease.

Despite the widespread use of vaccines against SARS-CoV-2, COVID-19 continues to pose global health challenges, requiring efficient drug screening and repurposing strategies. This study presents a novel hybrid framework that integrates deep learning (DL) with molecular docking to accelerate the identification of potential therapeutics. The framework comprises three crucial steps: (1) a previously developed DL model is employed to rapidly screen candidate compounds, selecting those with predicted interaction scores above a cut-off value of 0.

Association between oxidative balance score and osteosarcopenia in US adults: insights from a population-based study.

Background: Sarcopenia and osteoporosis are interrelated conditions that significantly contribute to adverse health outcomes. Both conditions are negatively influenced by oxidative stress. While antioxidant supplementation has been explored as a potential intervention, its efficacy remains inconsistent, highlighting the complexity of oxidative stress management.

Correlation between dual-time-point F-FDG PET/CT imaging and pathological grade in hepatocellular carcinoma.

Background: Dual-time-point (DTP) F-fluorodeoxyglucose positron emission tomography/computed tomography (F-FDG PET/CT) imaging has been associated with an enhanced diagnostic yield in various malignancies. Nevertheless, there is a lack of data on the use of delayed imaging in patients with hepatocellular carcinoma (HCC). The aim of this study was to investigate the correlation between the semiquantitative parameters of DTP F-FDG PET/CT scan and histological grades of HCC.

Electron/Proton Transport Engineering in Acylhydrazone-Linked Covalent Organic Framework for Efficient Solar-driven HO Production.

Hydrogen peroxide (HO) is a vital industrial chemical extensively utilized in textiles, pharmaceuticals, and disinfection. Solar-driven photocatalytic technology depending on photocatalysts with matched energy band structure for simultaneously driving both O reduction and water oxidation half-reactions, without necessary use of any sacrificial agent, enables green HO synthesis from O and/or HO, offering a low-energy and simple-operation process without secondary pollution while avoiding safety and environmental risk of conventional methods. Herein, a novel acylhydrazone-linked 2D COF, COF-S-OH, was prepared from benzo[1,2-b:3,4-b':5,6-b'']trithiophene-2,5,8-tricarbaldehyde and 2,3-dihydroxysuccinohydrazide.

Intestinal metabolomic profiling provides insights into the molecular mechanisms for hyperuricemia-induced intestinal barrier dysfunctions in a hyperuricemia mouse model.

Cadmium exposure could damage the liver, which is suggested to be associated with the hyperuricemia (HUA)-induced intestinal barrier injury. To reveal the mechanism for HUA-induced intestinal barrier injury, the HUA mice constructed by knockout (Ko) of the urate oxidase (Uox) gene and their corresponding controls were used for the metabolomics analysis. Clinical biochemistry from the plasma was assessed, and the histopathological changes of the intestines were evaluated.

Revisiting the HO IR Spectrum with VSCF/VCI and the Influence of Mark Johnson's Experiments in Advancing the Theory of Protonated Water Clusters.

The interplay between experiment and theory is widely appreciated in the fields of chemical physics and physical chemistry. Indeed, some experiments actually push the frontiers of theory. This is the case for protonated water clusters and, in particular, the experiments of the Mark Johnson group on the Zundel and Eigen cations, HO and HO, respectively, and the challenging "in-between" cation HO.

Neurocomputational mechanisms underlying how social status affects learning of trust behavior.

Social status, as a prominent social characteristic, exerts a significant influence on various aspects of life. However, there is only limited behavioral and neural evidence regarding the relationship between social status and the construction of trust. In this study, we used computational modeling and functional magnetic resonance imaging to unveil the trajectory of trust-related processing by using a repeated trust game.

Maternal exposure to high level of ursodeoxycholic acid during pregnancy promotes hepatic lipid deposition in the offspring by reducing the methylation level of Fasn gene.

Ursodeoxycholic acid (UDCA) has been widely used for treatment of biliary diseaseswith high incidence among pregnant women. However, the effect of maternal UDCA exposure on offspring metabolism particularly on hepatic lipid metabolism has not been reported. Seventeen pregnant Sprague-Dawley rats were administered with low-dosageUDCA (L-UDCA, 250 mg/kg, n = 6), high-dosage UDCA (H-UDCA, 500 mg/kg, n = 6) or phosphate buffered saline (CON, n = 5) during pregnancy.

Comparison of Polysaccharides from Different Extraction Methods.

Although our previous research has indicated that the ultrasound-assisted extraction-deep eutectic solvent method possessed the highest extraction yield for Polysaccharide, it is uncertain whether the Polysaccharide that was extracted by the ultrasound-assisted extraction-deep eutectic solvent method possesses the same performance as that extracted by other methods and whether separation and purification affect the performance of Polysaccharide. This paper aimed to compare the differences in performance among the Polysaccharides extracted using different methods, including the ultrasound-assisted extraction-deep eutectic solvent method, which was the first method used by our team to extract Polysaccharide. This paper also aimed to compare the differences in Polysaccharides before and after they were separated and purified.

Progress in structure-based drug development targeting chemokine receptors.

As a critical subfamily of G protein-coupled receptors (GPCRs), chemokine receptors (CCRs) play pivotal regulatory roles in immune cell migration, inflammatory modulation, tissue regeneration, and tumor microenvironment (TME) remodeling. By specifically recognizing chemokine ligands, CCRs orchestrate immune cell trafficking and tissue positioning, with functional dysregulation implicated in infectious diseases, autoimmune disorders, neurodegenerative pathologies, and cancer. These receptors thus represent promising therapeutic targets.

Regulation of AMPs expression by six Tolls in stomach during WSSV infection in Macrobrachium nipponense.

Tolls or Toll-like receptors (TLRs) are involved in innate immunity in invertebrates and vertebrates. In this study, six Toll genes (named MnToll1-6) were found in the oriental river prawn Macrobrachium nipponense, and MnToll1-4 were newly identified. All six Tolls have a transmembrane domain and a TIR domain, containing different numbers of leucine-rich repeats (LRR), LRR C-terminal, and LRR N-terminal domains.

Effectiveness of brief group cognitive behavioural therapy on improving mental health outcomes - A systematic review and meta-analysis.

Objective: Brief Group Cognitive Behavioural Therapy (CBT), including One-day Cognitive Behavioural Therapy (CBT), has shown promising effects on reducing depression and anxiety while improving self-confidence and other mental health outcomes in a shorter time frame. The present study aimed to conduct a meta-analysis to assess the effectiveness of brief group CBT on mental health benefits.

Methods: Up to June 2024, 3 databases were used to search eligible studies.

Characterization of an Oligomeric Lignin-Derived UV Absorber Produced from Hardwood Beech.

The damage caused by ultraviolet (UV) radiation to human skin and various materials, such as solar panels, has been extensively documented. Lignin-derived polymers have demonstrated excellent UV-protective properties; however, the uncertainty of their chemical structures and properties has hindered their further utilization. In this study, hardwood beech was degraded by CuO with the assistance of microwave heating.

KRT23 as a Potential Target for Metabolic Dysfunction-Associated Fatty Liver Disease (MAFLD): Evidence From Bioinformatics Analysis, Human Gene Polymorphism and Animal Experiments.

Background: Metabolic dysfunction-associated fatty liver disease (MAFLD) is highly prevalent in Xinjiang, with genetic factors influencing its pathogenesis. Keratin 23 (KRT23), a liver-enriched protein linked to metabolic regulation, remains understudied in MAFLD genetics.

Objective: To investigate associations between KRT23 gene polymorphisms, expression, and MAFLD in Xinjiang.

Intestinal fungi biogeography, succession and its association with diarrhea in pigs.

Background: The composition and relative abundances of intestinal microbiota are closely related to animal growth, development and health. This study provides a comprehensive analysis of the spatial distribution and temporal dynamics of intestinal fungi in pigs, with a focus on fungal alterations associated with diarrhea.

Methods: Intestinal digesta from duodenum, jejunum, ileum, cecum, colon and feces of 8 finishing pigs (180 days old) were collected.

A perspective marking 20 years of using permutationally invariant polynomials for molecular potentials.

This Perspective is focused on permutationally invariant polynomials (PIPs). Since their introduction in 2004 and first use in developing a fully permutationally invariant potential for the highly fluxional cation CH5+, PIPs have found widespread use in developing machine learned potentials (MLPs) for isolated molecules, chemical reactions, clusters, condensed phase, and materials. More than 100 potentials have been reported using PIPs.

Quantum Nature of Ubiquitous Vibrational Features Revealed for Ethylene Glycol.

Vibrational properties of molecules are of widespread interest and importance in chemistry and biochemistry. The reliability of widely employed approximate computational methods is questioned here against the complex experimental spectrum of ethylene glycol. Comparisons between quantum vibrational self-consistent field and virtual-state configuration interaction (VSCF/VCI), adiabatically switched semiclassical initial value representation (AS-SCIVR), and thermostatted ring polymer molecular dynamics (TRPMD) calculations are made using a full-dimensional, machine-learned potential energy surface.

Ferrous Fumarate-Encapsulated Nanoformulation Triggering a Domino Effect for Enhanced Ferroptosis Therapy.

Fenton-induced ferroptosis has emerged as a promising therapeutic strategy for malignant tumors. However, the therapeutic efficacy of ferroptosis is limited by factors such as suboptimal Fenton efficiency, intracellular antioxidant systems, and insufficient drug accumulation. Here, we report a domino effect triggered by a homologous cancer cell membrane-camouflaged nanoformulation: disrupting intracellular redox homeostasis, inducing enhanced oxidative stress and leading to specific ferroptosis.

Copper-catalyzed multicomponent polymerization of elemental selenium for regioselective synthesis of poly(5-diselenide-triazole)s.

Herein, a unique multicomponent polymerization of elemental selenium, alkynes and azides was developed to prepare poly(5-diselenide-triazole)s with high regioselectivities and atom economy under mild conditions. Such selenium-containing triazoly polymers featured well-defined structures, high molecular weights ( up to 71 300 g mol) and yields (up to 90%), good solubility, high stability, and excellent redox-degradation properties.

Extending atomic decomposition and many-body representation with a chemistry-motivated approach to machine learning potentials.

Most widely used machine learning potentials for condensed-phase applications rely on many-body permutationally invariant polynomial or atom-centered neural networks. However, these approaches face challenges in achieving chemical interpretability in atomistic energy decomposition and fully matching the computational efficiency of traditional force fields. Here we present a method that combines aspects of both approaches and balances accuracy and force-field-level speed.

Horizontal acquisition of prokaryotic hopanoid biosynthesis reorganizes membrane physiology driving lifestyle innovation in a eukaryote.

Horizontal gene transfer is a source of metabolic innovation and adaptation to new environments. How new metabolic functionalities are integrated into host cell biology is largely unknown. Here, we probe this fundamental question using the fission yeast Schizosaccharomyces japonicus, which has acquired a squalene-hopene cyclase Shc1 through horizontal gene transfer.

Generation of TP53 knock out induced pluripotent stem cell using CRISPR/Cas9.

The TP53 gene is an important tumor suppressor gene. Through CRISPR/Cas9 technology, we have established a TP53 gene knockout cell line in iPSCs (SIIBRi001-A). This cell line maintains normal stem cell-like morphology, karyotype, expresses markers of pluripotency, and is capable of generating teratomas in immunodeficient mice.

Targeted Transferable Machine-Learned Potential for Linear Alkanes Trained on CH and Tested for CH to CH.

Given the great importance of linear alkanes in fundamental and applied research, an accurate machine-learned potential (MLP) would be a major advance in computational modeling of these hydrocarbons. Recently, we reported a novel, many-body permutationally invariant model that was trained specifically for the 44-atom hydrocarbon CH on roughly 250,000 B3LYP energies (Qu, C.; Houston, P.

Insect odorant-binding protein modified biosensor for sensitive and specific electrochemical detection of alcohols.

Olfaction biosensors are playing crucial roles in detecting volatile organic compounds (VOCs) in various domains, while the response pattern of biosensors to different alcohols and the underlying reasons for the differences in response remain unclear. Herein, this study presents a sensitive electrochemical olfactory biosensor utilizing Drosophila odorant-binding protein (LUSH) as a sensing material for the detection of 11 alcohols with different molecular structures (alkyl chain lengths, hydroxyl group numbers, and cyclic alcohols) and phenol. The electrodes covalently immobilized with the LUSH proteins were characterized by atomic force microscopy (AFM), electrochemical impedance spectroscopy (EIS), and cyclic voltammetry (CV), and their ability to detect alcohols was investigated through EIS.