Revealing the Monooxygenase Mechanism for Selective Ring Cleavage of Anthraquinone by BTG13 through Multiscale Simulations.

BTG13, a non-heme iron-dependent enzyme with a distinctive coordination environment of four histidines and a carboxylated lysine, has been found to catalyze the cleavage of the C4a-C10 bond in anthraquinone. Contrary to typical dioxygenase mechanisms, our quantum mechanical/molecular mechanical (QM/MM) calculations reveal that BTG13 functions more like a monooxygenase. It selectively inserts an oxygen atom into the C10-C4a bond, creating a lactone species that subsequently hydrolyzes, leading to the formation of a ring-opened product.

C(sp)-F Bond Activation by Lewis Base-Boryl Radicals via Concerted Electron-Fluoride Transfer.

Selective C-F bond activation through a radical pathway in the presence of multiple C-H bonds remains a formidable challenge, owing to the extraordinarily strong bond strength of the C-F bond. By the aid of density functional theory calculations, we disclose an innovative concerted electron-fluoride transfer mechanism, harnessing the unique reactivity of Lewis base-boryl radicals to selectively activate the resilient C-F bonds in fluoroalkanes. This enables the direct abstraction of a fluorine atom and subsequent generation of an alkyl radical, thus expanding the boundaries of halogen atom transfer reactions.

Effect of HO-V degradation on structural characteristics and immunomodulatory activity of larch arabinogalactan.

The arabinogalactan in the representative softwood biomass of larch was degraded using an environmentally friendly hydrogen peroxide and vitamin C (HO-V) system to improve its immunomodulatory activity. Through the HO-V degradation mechanism, hydroxyl radicals are generated, which then target the hydrogen atoms within polysaccharides, resulting in the breaking of glycosidic bonds. Given the impact of oxidative degradation on polysaccharides, we identified three specific arabinogalactan degradation products distinguished by their arabinosyl side chain compositions.

Liver diseases and hepatocellular carcinoma in the Asia-Pacific region: burden, trends, challenges and future directions.

Globally, nearly half of deaths from cirrhosis and chronic liver diseases (CLD) and three-quarters of deaths from hepatocellular carcinoma (HCC) occur in the Asia-Pacific region. Chronic hepatitis B is responsible for the vast majority of liver-related deaths in the region. Metabolic dysfunction-associated steatotic liver disease (MASLD) is the most common form of CLD, affecting an estimated 30% of the adult population.

Phytotoxic Isocassadiene-Type Diterpenoids from Tomato Fusarium Crown and Root Rot Pathogen f. sp. .

Fusarium crown and root rot (FCRR) has emerged as a highly destructive soil-borne disease, posing a significant threat to the safe cultivation of tomatoes in recent years. The pathogen of tomato FCRR is f. sp.

Synthesis, Crystal Structure, Hirshfeld Surface Analysis, and Computational Approach of a New Pyrazolo[3,4-]isoquinoline Derivative as Potent against Leucine-Rich Repeat Kinase 2 (LRRK2).

Ethyl-2-((8-cyano-3,5,9a-trimethyl-1-(4-oxo-4,5-dihydrothiazol-2-yl)-4-phenyl-3a,4,9,9a-tetrahydro-1-pyrazolo[3,4-]isoquinolin-7-yl)thio)acetate () was synthesized, and its structure was characterized by IR, MS, and NMR (H and C) and verified by a single-crystal X-ray structure determination. Compound adopts a "pincer" conformation. In the crystal, the hydrogen bonds of -H···O, C-H···O, and O-H···S form thick layers of molecules that are parallel to (101).

C-H Functionalization of Heteroarenes via Electron Donor-Acceptor Complex Photoactivation.

C-H Functionalization of heteroarenes stands as a potent instrument in organic synthesis, and with the incorporation of visible light, it emerged as a transformative game-changer. In this domain, electron donor-acceptor (EDA) complex, formed through the pairing of an electron-rich substrate with an electron-accepting molecule, has garnered substantial consideration in recent years due to the related avoidance of the requirement of photocatalyst as well as oxidant. EDA complexes can undergo photoactivation under mild conditions and exhibit high functional group tolerance, making them potentially suitable for the functionalization of biologically relevant heteroarenes.

Corneal Endothelial Morphology and Ocular Biometric Indexes in Premature Children With and Without Retinopathy of Prematurity.

Purpose: The purpose of this study was to analyze human corneal endothelial cells (HCECs) morphology and ocular biometrics in premature (PM) children with or without retinopathy of prematurity (ROP).

Methods: Retrospective data on patient demographics, HCECs status, and ocular biometrics with at least 2 visits between 2016 and 2021 were reviewed. The main outcomes were endothelial cell density (ECD), coefficient of variation (CV), hexagonal cell ratio (HEX), central corneal thickness (CCT), axial length, anterior chamber depth, keratometry, corneal diameter, pupil diameter, and refraction status.

New tetrahydroisoquinoline-4-carbonitrile derivatives as potent agents against cyclin-dependent kinases, crystal structures, and computational studies.

The synthesis of two new hexahydroisoquinoline-4-carbonitrile derivatives ( and ) is reported along with spectroscopic data and their crystal structures. In compound , the intramolecular O-H···O hydrogen bond constraints the acetyl and hydroxyl groups to be . In the crystal, inversion dimers are generated by C-H···O hydrogen bonds and are connected into layers parallel to (10-1) by additional C-H···O hydrogen bonds.

Low-Temperature Oxidation of Methane on Rutile TiO(110): Identifying the Role of Surface Oxygen Species.

Understanding the microkinetic mechanism underlying photocatalytic oxidative methane (CH) conversion is of significant importance for the successful design of efficient catalysts. Herein, CH photooxidation has been systematically investigated on oxidized rutile(R)-TiO(110) at 60 K. Under 355 nm irradiation, the C-H bond activation of CH is accomplished by the hole-trapped dangling O center rather than the hole-trapped O center via the Eley-Rideal reaction pathway, producing movable CH radicals.

Maternal diabetes and risk of attention-deficit/hyperactivity disorder in offspring in a multinational cohort of 3.6 million mother-child pairs.

Previous studies report an association between maternal diabetes mellitus (MDM) and attention-deficit/hyperactivity disorder (ADHD), often overlooking unmeasured confounders such as shared genetics and environmental factors. We therefore conducted a multinational cohort study with linked mother-child pairs data in Hong Kong, New Zealand, Taiwan, Finland, Iceland, Norway and Sweden to evaluate associations between different MDM (any MDM, gestational diabetes mellitus (GDM) and pregestational diabetes mellitus (PGDM)) and ADHD using Cox proportional hazards regression. We included over 3.

Effectiveness of Huddles in Improving the Patient Safety Attitudes Among Clinical Team Members.

Background And Objectives: Huddles among members of interdisciplinary medical teams involve short stand-up sessions and allow team members to focus on existing or emerging patient safety issues, thereby facilitating team communication. Hospital managers are able to recognize the current situation of the organization through patient safety attitudes, strengthen team members' awareness of patient safety, and improve the quality of health care. The purpose of this study was to determine the effects of huddles on improving team members' attitudes toward patient safety.

Integrated Diffusion Tensor Imaging and Renal Parenchymal Volume for Early Detection and Grading of Split Renal Functional Impairment in Lupus Nephritis.

Rationale And Objectives: To investigate the effectiveness of combining split diffusion tensor imaging (DTI) measurements with split renal parenchymal volume (RPV) for assessing split renal functional impairment in patients with lupus nephritis (LN).

Materials And Methods: Seventy-four participants [48 LN patients and 26 healthy volunteers (HV)] were included in the study. All participant underwent conventional MR and DTI (b = 0, 400, and 600 s/mm) examinations using a 3.

Photocatalytic ethane conversion on rutile TiO(110): identifying the role of the ethyl radical.

Oxidative dehydrogenation of ethane (CH, ODHE) is a promising approach to producing ethene (CH) in the chemical industry. However, the ODHE needs to be operated at a high temperature, and realizing the ODHE under mild conditions is still a big challenge. Herein, using photocatalytic ODHE to obtain CH has been achieved successfully on a model rutile(R)-TiO(110) surface with high selectivity.

Neighborhood Income Is Associated with Health Care Use in Pediatric Short Bowel Syndrome.

Objective: To evaluate associations between neighborhood income and burden of hospitalizations for children with short bowel syndrome (SBS).

Study Design: We used the Pediatric Health Information System (PHIS) database to evaluate associations between neighborhood income and hospital readmissions, readmissions for central line-associated bloodstream infections (CLABSI), and hospital length of stay (LOS) for patients <18 years with SBS hospitalized between January 1, 2006, and October 1, 2015. We analyzed readmissions with recurrent event analysis and analyzed LOS with linear mixed effects modeling.

Ruthenium-Catalyzed Aminocarbonylation with Isocyanates Through Weak Coordinating Groups.

Introducing amide functional groups under mild conditions has growing importance owing to the prevalence of such moiety in biologically active molecules. Herein, we disclose a mild protocol for the directed ruthenium-catalyzed C-H aminocarbonylation with isocyanates as the amidating agents developed through high-throughput experimentation (HTE). The redox-neutral and base-free reaction is guided by weakly Lewis basic functional groups, including anilides, lactams and carbamates to access anthranilamide derivatives.

Global trends and prospects in health economics of robotic surgery: a bibliometric analysis.

Background: Over 10 million robotic surgeries have been performed. However, the cost and benefit of robotic surgery need to be evaluated to help hospitals, surgeons, patients, and payers make proper choices, making a health economic analysis necessary. The authors revealed the bibliometric profile in the field of health economics of robotic surgery to prompt research development and guide future studies.

Light chain of a public SARS-CoV-2 class-3 antibody modulates neutralization against Omicron.

The pairing of antibody genes IGHV2-5/IGLV2-14 is established as a public immune response that potently cross-neutralizes SARS-CoV-2 variants, including Omicron, by targeting class-3/RBD-5 epitopes in the receptor binding domain (RBD). LY-CoV1404 (bebtelovimab) exemplifies this, displaying exceptional potency against Omicron sub-variants up to BA.5.

Growth Control Strategy of Hydrogen-Containing Nanocrystalline Carbon Films during Plasma-Enhanced Chemical Vapor Deposition based on Molecular Dynamics-Monte Carlo Simulations.

Hydrogen-containing nanocrystalline carbon films (n-C:H) with amorphous-nanocrystalline hydrocarbon composite structures exhibit excellent properties in diverse applications. Plasma-enhanced chemical vapor deposition (PECVD) is commonly employed to prepare n-C:H films due to its ability to create an adjustable deposition environment and control film compositions. However, the atomic-scale growth mechanism of n-C:H remains poorly understood, obstructing the design of the appropriate deposition parameters and film compositions.

Photoelectrochemical Asymmetric Catalysis Enables Enantioselective Heteroarylcyanation of Alkenes via C-H Functionalization.

The asymmetric difunctionalization of alkenes, a method transforming readily accessible alkenes into enantioenriched chiral structures of high value, has long been a focal point of organic synthesis. Despite tremendous efforts in this domain, it remains a considerable challenge to devise enantioselective oxidative dicarbofunctionalization of alkenes, even though these transformations can utilize stable and unfunctionalized functional group donors. In this context, we report herein a photoelectrocatalytic method for the enantioselective heteroarylcyanation of aryl alkenes, which employs unfunctionalized heteroarenes through C-H functionalization.

Ocular Surface Evaluation in Immunoglobulin G4-Related Ophthalmic Disease.

Purpose: To evaluate the functional and structural changes of the meibomian glands and ocular surface in immunoglobulin G4-related ophthalmic disease (IgG4-ROD) patients.

Design: Cross-sectional, matched case-control comparison study.

Methods: This study included 64 patients with biopsy-proven IgG4-ROD (aged 63.