Tuning Aromaticity, Stability and Radicaloid Character of Periacenes by Chemical BN Doping.

In this work, the stability, aromaticity and radical character of pristine and eleven BN-doped armchair 5 and zigzag 5, 6, and 7 periacenes, were chosen for studying the effect of different doping schemes to stabilize the periacene, and to direct the open-shell density into specific regions of the PAH sheets. Ab initio multireference methods and different DFT functionals were used to analyze the singlet triplet (ST) energy. Moreover, a range of descriptors were used to characterize the open-shell character and aromaticity of the different doped structures.

Biomechanical evaluation of different fixation techniques in the rotation of the maxillary occlusal plane after Le Fort I osteotomy.

Background: To analyze the biomechanical and functional characteristics of different maxillary fixation techniques after Le Fort I osteotomy and occlusal plane rotation, using the finite element method to simulate the mechanical behavior of three different osteosynthesis approaches.

Material And Methods: This is a virtual experimental study carried out using finite element analysis to compare three different osteosynthesis techniques after Le Fort I osteotomy and rotation of the maxillary occlusal plane. Three configurations were tested: four-point fixation with "L" plates (C1), two-point fixation with "L" plates (C2), and two-point fixation with pre-modeled Lindorf plates (C3).

Interaction between genetic risk score and dietary carbohydrate intake on high- density lipoprotein cholesterol levels: Findings from the Study of Obesity, Nutrition, Genes and Social factors (SONGS).

Background & Aims: Cardiometabolic traits are complex interrelated traits that result from a combination of genetic and lifestyle factors. This study aimed to assess the interaction between genetic variants and dietary macronutrient intake on cardiometabolic traits [body mass index, waist circumference, total cholesterol, high-density lipoprotein cholesterol (HDL-C), low-density lipoprotein cholesterol, triacylglycerol, systolic blood pressure, diastolic blood pressure, fasting serum glucose, fasting serum insulin, and glycated haemoglobin].

Methods: This cross-sectional study consisted of 468 urban young adults aged 20 ± 1 years, and it was conducted as part of the Study of Obesity, Nutrition, Genes and Social factors (SONGS) project, a sub-study of the Young Lives study.

The Use of Glycan Ensemble Structures and Nonpolar Surface Area Distributions for Correlating with Liquid Chromatography Retention Times.

The separation and structural identification of glycans are of great bioanalytical importance. To obtain a good understanding of the structural flexibility of glycans, replica exchange molecular dynamics (REMD) simulations were used based on AMBER force field calculations to create ensembles of glycan structures. Nonpolar surface area (NPSA) calculations based on continuum solvation (CS) models (Dhakal, R.

Thermally Activated Delayed Fluorescence in B,N-Substituted Tetracene Derivatives: A Theoretical Pathway to Enhanced OLED Materials.

Polycyclic aromatic hydrocarbons (PAHs) exhibit intriguing characteristics that position them as promising candidates for advancements in organic semiconductor technologies. Notably, tetracene finds substantial utility in Electronics due to its application in organic light-emitting diodes (OLEDs) and organic field-effect transistors (OFETs). The strategic introduction of an isoelectronic boron-nitrogen (B,N) pair to replace a carbon-carbon pair in acenes introduces changes in the electronic structure, allowing for the controlled modulation of diradical characteristics.

Systematic surveillance of SARS-CoV-2 reveals dynamics of variant mutagenesis and transmission in a large urban population.

Highly mutable pathogens generate viral diversity that impacts virulence, transmissibility, treatment, and thwarts acquired immunity. We previously described C19-SPAR-Seq, a high-throughput, next-generation sequencing platform to detect SARS-CoV-2 that we here deployed to systematically profile variant dynamics of SARS-CoV-2 for over 3 years in a large, North American urban environment (Toronto, Canada). Sequencing of the ACE2 receptor binding motif and polybasic furin cleavage site of the Spike gene in over 70,000 patients revealed that population sweeps of canonical variants of concern (VOCs) occurred in repeating wavelets.

Influence of Ligand Complexity on the Spectroscopic Properties of Type 1 Copper Sites: A Theoretical Study.

Multi-copper oxidases (MCOs) are enzymes of significant interest in biotechnology due to their efficient catalysis of oxygen reduction to water, making them valuable in sustainable energy production and bio-electrochemical applications. This study employs time-dependent density functional theory (TDDFT) to investigate the electronic structure and spectroscopic properties of the Type 1 (T1) copper site in Azurin, which serves as a model for similar sites in MCOs. Four model complexes of varying complexity were derived from the T1 site, including 3 three-coordinate models and 1 four-coordinate model with axial methionine ligation, to explore the impact of molecular branches and axial coordination.

Can interventions targeting MDSCs improve the outcome of vaccination in vulnerable populations?

Preventive vaccination is a crucial strategy for controlling and preventing infectious diseases, offering both effectiveness and cost-efficiency. However, despite the widespread success of vaccination programs, there are still certain population groups who struggle to mount adequate responses to immunization. These at-risk groups include but are not restricted to the elderly, overweight individuals, individuals with chronic infections and cancer patients.

Developing, Characterizing, and Modeling CRISPR-Based Point-of-Use Pathogen Diagnostics.

Recent years have seen intense interest in the development of point-of-care nucleic acid diagnostic technologies to address the scaling limitations of laboratory-based approaches. Chief among these are combinations of isothermal amplification approaches with CRISPR-based detection and readouts of target products. Here, we contribute to the growing body of rapid, programmable point-of-care pathogen tests by developing and optimizing a one-pot NASBA-Cas13a nucleic acid detection assay.

Becoming civically engaged adolescents: Individual and parenting mechanisms in Chinese American families.

Objectives: To understand processes contributing to Chinese American adolescents' civic engagement, our study examined: (a) the mediating role of Chinese American adolescents' ethnic identity resolution in the associations between their parents' cultural socialization and their own civic engagement (i.e., political participation and civil participation), (b) the moderating role of parents' racial socialization competency in the association between parents' cultural socialization and adolescents' ethnic identity resolution, and (c) the moderating role of adolescents' behavioral acculturation toward American culture in the associations between adolescents' ethnic identity resolution and civic engagement.

Differences in Plasma Extracellular Vesicles of Different Origin in On-Pump Versus Off-Pump Cardiac Surgery.

Coronary artery bypass grafting (CABG) using cardiopulmonary bypass (CPB) causes a systemic inflammatory response that can worsen patient outcomes. Off-pump surgery has been associated with a reduced inflammatory response. The precise mechanisms and the role of extracellular vesicles (EVs) in this context are not fully understood.

IMPACT OF REAL-LIFE ENVIRONMENTAL EXPOSURES ON REPRODUCTION: Phthalate exposure and reproductive effects in rodents: a model for approaches on the protective role of natural products.

In Brief: Exposure to phthalates, alone or in mixtures, at different periods of development alters the reproductive function of males and females, especially in rodents, where they have been most studied. This review addressed the most recent data (last 10 years) on exposure to phthalates in different scenarios and how the use of natural products could mitigate the harmful effects caused by exposure at different stages of development.

Abstract: This review article summarizes the experimental findings in rodents published between 2014 and 2024 concerning phthalates exposure and reproductive outcomes.

Antimicrobial Activity of (Cavs.) Pers. Ethanolic and Aqueous Leaf Extract on the Growth and Biofilm Formation of Selected Bacterial Isolates.

Background: (Aunasin) is an endemic Philippine plant of the family Primulaceae, with several studies showing the genus Ardisia as having potential antibacterial, antiangiogenic, cytotoxic, and antipyretic properties.

Objective: This study aims to determine the antibacterial and antibiofilm-forming activity of ethanolic and aqueous extracts on , Methicillin-Sensitive (MSSA), and Methicillin-Resistant (MRSA).

Methods: This is an experimental study testing the activity against bacterial strains of , MSSA, and MRSA using ethanolic and aqueous extracts of leaves.

Four years of the COVID-19 pandemic: how does Brazil deal with the impacts? A DOHaD perspective.

Over the last few years, during the pandemic, the Brazilian population has suffered several problems, ranging from health to socioeconomic impacts. When we consider Brazilian science, there has been an undeniable scientific delay generated by the pandemic, especially in areas that are not related to the coronavirus. In this context, with the aim of fostering collaboration among researchers in the field of Developmental Origins of Health and Diseases (DOHaD) and enhancing the potential for implementing public health strategies to prevent noncommunicable chronic diseases, the Brazilian Association of Developmental Origins of Health and Diseases (DOHaD Brazil) was established in 2020.

Modeling adsorption reactions of ammonium perchlorate on rutile and anatase surfaces.

In this work, the effects of two TiO polymorphs on the decomposition of ammonium perchlorate (NHClO) were studied experimentally and theoretically. The interactions between AP and various surfaces of TiO were modeled using density functional theory (DFT) calculations. Specifically, the adsorption of AP on three rutile surfaces (1 1 0), (1 0 0), and (0 0 1), as well as two anatase surfaces (1 0 1), and (0 0 1) were modeled using cluster models, along with the decomposition of adsorbed AP into small molecules.

Tip bendable suction ureteral access sheath versus traditional sheath in retrograde intrarenal stone surgery: an international multicentre, randomized, parallel group, superiority study.

Background: Retrograde intrarenal surgery (RIRS) is the main treatments for upper urinary tract stones. The Ureteral Access Sheath (UAS) serves as a supplementary tool, facilitating direct kidney access during RIRS. High quality of evidence comparing tip bendable suction ureteral access sheath (S-UAS) with traditional UAS in RIRS for the treatment of renal and ureteral stones is lacking.

Developing, characterizing and modeling CRISPR-based point-of-use pathogen diagnostics.

Recent years have seen intense interest in the development of point-of-care nucleic acid diagnostic technologies to address the scaling limitations of laboratory-based approaches. Chief among these are combinations of isothermal amplification approaches with CRISPR-based detection and readouts of target products. Here, we contribute to the growing body of rapid, programmable point-of-care pathogen tests by developing and optimizing a one-pot NASBA-Cas13a nucleic acid detection assay.