Historical redlining and clustering of present-day breast cancer factors.

Purpose: Historical redlining, a 1930s-era form of residential segregation and proxy of structural racism, has been associated with breast cancer risk, stage, and survival, but research is lacking on how known present-day breast cancer risk factors are related to historical redlining. We aimed to describe the clustering of present-day neighborhood-level breast cancer risk factors with historical redlining and evaluate geographic patterning across the US.

Methods: This ecologic study included US neighborhoods (census tracts) with Home Owners' Loan Corporation (HOLC) grades, defined as having a score in the Historic Redlining Score dataset; 2019 Population Level Analysis and Community EStimates (PLACES) data; and 2014-2016 Environmental Justice Index (EJI) data.

Bisphenols in indoor dust: A comprehensive review of global distribution, exposure risks, transformation, and biomonitoring.

Bisphenols (BPs) are pervasive environmental contaminants extensively found in indoor environments worldwide. Despite their ubiquitous presence and potential health risks, there remains a notable gap in the comprehensive reviews focusing on BPs in indoor dust. Existing literature often addresses specific aspects such as exposure pathways, transformation products, or biomonitoring techniques, but lacks a consolidated, in-depth review encompassing all these facets.

Retraction of "Probing the Reactions of Thiourea (CHNS) with Metals (X = Au, Hf, Hg, Ir, Os, W, Pt, and Re) Anchored on Fullerene Surfaces (CX)".

[This retracts the article DOI: 10.1021/acsomega.2c04044.

Enhanced sensing of bacteria biomarkers by ZnO and graphene oxide decorated PEDOT film.

Developing a biofilm biomarker detector and inhibitor will immensely benefit efforts geared at curbing infectious diseases and microbiologically induced corrosion of medical implants, marine vessels and buried steel pipelines. N-Acyl homoserine lactones (AHLs) are important biomarkers gram-negative bacteria use for communication. In this work, we investigated the interactions between three AHL molecules and graphene oxide (GO) and ZnO nanomaterials embedded in conjugated poly(3,4-ethylenedioxythiophene) (PEDOT) film.

Cobalt group transition metals (TM: Co, Rh, Ir) coordination of S-doped porphyrins (TM_S@PPR) as sensors for molecular SO gas adsorption: a DFT and QTAIM study.

Context: The intricate challenges posed by SO gas underscore the imperative for meticulous monitoring and detection due to its adverse effects on health, the environment, and equipment integrity. Hence, this research endeavors to delve deeply into the intricate realm of transition-metals functionalized sulfur-doped porphyrins (S@PPR) surfaces through a comprehensive computational study. The electronic properties revealed that upon adsorption, Ir_S@PPR surface reflects the least energy gap of 0.

Adsorption and sensor performance of transition metal-decorated zirconium-doped silicon carbide nanotubes for NO gas application: a computational insight.

Owing to the fact that the detection limit of already existing sensor-devices is below 100% efficiency, the use of 3D nanomaterials as detectors and sensors for various pollutants has attracted interest from researchers in this field. Therefore, the sensing potentials of bare and the impact of Cu-group transition metal (Cu, Ag, Au)-functionalized silicon carbide nanotube (SiCNT) nanostructured surfaces were examined towards the efficient detection of NO gas in the atmosphere. All computational calculations were carried out using the density functional theory (DFT) electronic structure method at the B3LYP-D3(BJ)/def2svp level of theory.

Translation of the nine item avoidant/restrictive food intake disorder screen (NIAS) questionnaire in French (NIAS-Fr).

Background: The Nine Item Avoidant/Restrictive Food Intake Disorder (ARFID) Screen (NIAS) questionnaire is originally available in English. Given the significant overlap of ARFID-like symptoms in gastrointestinal (GI) diseases, ARFID screening becomes crucial in these patient populations. Consequently, the translation of the NIAS questionnaire into French is necessary for its utilization in French-speaking countries.

A data-guided approach for the evaluation of zeolites for hydrogen storage with the aid of molecular simulations.

Context: This study employs a data-guided approach to evaluate zeolites for hydrogen storage, utilizing molecular simulations. The development of efficient and practical hydrogen storage materials is crucial for advancing clean energy technologies. Zeolites have shown promise as potential candidates due to their unique porous structure and tunable properties.

Novel antioxidant peptides identified from coix seed by molecular docking, quantum chemical calculations and invitro study in HepG2 cells.

The aim of the study was to identify potent antioxidant peptides sourced from coix seed, analyze the structure-activity relationship through molecular docking and quantum chemical calculation. Molecular docking results showed that among thirteen peptides selected in silico, eight had favourable binding interaction with the Keap1-Kelch domain (2FLU). Promising peptides with significant binding scores were further evaluated using quantum calculation.

Potentially toxic metals in irrigation water, soil, and vegetables and their health risks using Monte Carlo models.

Food safety has become a serious global concern because of the accumulation of potentially toxic metals (PTMs) in crops cultivated on contaminated agricultural soils. Amongst these toxic elements, arsenic (As), cadmium (Cd), chromium (Cr), and lead (Pb) receive worldwide attention because of their ability to cause deleterious health effects. Thus, an assessment of these toxic metals in the soils, irrigation waters, and the most widely consumed vegetables in Nigeria; Spinach (Amaranthushybridus), and Cabbage (Brassica oleracea) was evaluated using inductively coupled plasma-optical emission spectroscopy (ICP-OES).

Pilot study of an endoluminal-suturing device as a treatment for patients with gastroesophageal reflux disease.

Endoscopic therapy is a promising option for patients with gastroesophageal reflux disease (GERD). The aim of this study was to assess safety and feasibility of the Endomina suturing platform as a treatment for GERD. This was a two-center study of patients with chronic GERD symptoms that responded at least partially to proton pump inhibitors (PPIs).

Impact of Polythiophene ((CHS); = 3, 5, 7, 9) Units on the Adsorption, Reactivity, and Photodegradation Mechanism of Tetracycline by Ti-Doped Graphene/Boron Nitride (Ti@GP_BN) Nanocomposite Materials: Insights from Computational Study.

This study addresses the formidable persistence of tetracycline (TC) in the environment and its adverse impact on soil, water, and microbial ecosystems. To combat this issue, an innovative approach by varying polythiophene ((CHS); = 3, 5, 7, 9) units and the subsequent interaction with Ti-doped graphene/boron nitride (Ti@GP_BN) nanocomposites was applied as catalysts for investigating the molecular structure, adsorption, excitation analysis, and photodegradation mechanism of tetracycline within the framework of density functional theory (DFT) at the B3LYP-gd3bj/def2svp method. This study reveals a compelling correlation between the adsorption potential of the nanocomposites and their corresponding excitation behaviors, particularly notable in the fifth and seventh units of the polythiophene configuration.

The iron group transition-metal (Fe, Ru, Os) coordination of Se-doped graphitic carbon (Se@g-CN) nanostructures for the smart therapeutic delivery of zidovudine (ZVD) as an antiretroviral drug: a theoretical calculation perspective.

This study employed density functional theory (DFT) computational techniques at the ωB97XD/def2svp level of theory to comprehensively explore the electronic behavior of Fe-group transition metal (Fe, Ru, Os) coordination of Se-doped graphitic carbon (Se@g-CN) nanosystems in the smart delivery of zidovudine (ZVD), an antiretroviral drug. The HOMO-LUMO results of the interactions show a general reduction in energy gap values across all complexes in the following order: ZVD_Se@CN < ZVD_Ru_Se@CN < ZVD_Fe_Se@CN < ZVD_Os_Se@CN. ZVD_Se@CN exhibits the smallest post-interaction band gap of 3.

The Role of Platelets and von Willebrand Factor in the Procoagulant Phenotype of Inflammatory Bowel Disease.

Aims: Although the risk of thrombosis is well documented for inflammatory bowel disease [IBD] patients, the underlying pathological mechanism seems to be different from other thrombotic conditions. Determining the factors responsible for the increased risk of thrombosis in IBD would help to improve the management of this frequent complication.

Methods: We studied the interplay between platelets, coagulation, and von Willebrand factor [VWF] in 193 IBD patients and in experimental models [acute and chronic] of colitis in wild-type and VWF-deficient mice.

Mechanism and dynamics of Baeyer-Villiger oxidation of furfural to maleic anhydride in presence of HO and Au clusters.

Context: The increasing demand for fuels and chemicals in the world has prompted the exploration of various forms of renewable energy resources. Using C5-based furfural as the platform to replace the fossil energy resources is greatly attractive because of its abundance and environmental friendliness. Here we study the activity, selectivity, and possible reaction pathways for the Baeyer-Villiger oxidation of furfural over small Au clusters using hydrogen peroxide as oxidant.

Single-atoms (N, P, S) encapsulation of Ni-doped graphene/PEDOT hybrid materials as sensors for HS gas applications: intuition from computational study.

This comprehensive study was dedicated to augmenting the sensing capabilities of Ni@GP_PEDOT@HS through the strategic functionalization with nitrogen, phosphorus, and sulfur heteroatoms. Governed by density functional theory (DFT) computations at the gd3bj-B3LYP/def2svp level of theory, the investigation meticulously assessed the performance efficacy of electronically tailored nanocomposites in detecting HS gas-a corrosive byproduct generated by sulfate reducing bacteria (SRB), bearing latent threats to infrastructure integrity especially in the oil and gas industry. Impressively, the analysed systems, comprising Ni@GP_PEDOT@HS, N_Ni@GP_PEDOT@HS, P_Ni@GP_PEDOT@HS, and S_Ni@GP_PEDOT@HS, unveiled both structural and electronic properties of noteworthy distinction, thereby substantiating their heightened reactivity.

Exploring the potential of single-metals (Cu, Ni, Zn) decorated AlN nanostructures as sensors for flutamide anticancer drug.

In recent years, scientists have been actively exploring and expanding biosensor technologies and materials to meet the growing societal demands in healthcare and other fields. This study aims to revolutionize biosensors by using density functional theory (DFT) at the cutting-edge B3LYP-GD3BJ/def2tzsvp level to investigate the sensing capabilities of (Cu, Ni, and Zn) doped on Aluminum nitride (AlN) nanostructures. Specifically, we focus on their potential to detect, analyze, and sense the drug flutamide (FLU) efficiently.

Molecular modeling of the structural, electronic, excited state dynamic, and the photovoltaic properties of the oligomers of n-corannulene (n = 1-4).

Despite the fact that n-corannulene oligomers (n = 1-4) have a variety of electronic and optical properties, including the ability to be tuned and the potential to be used as light-harvesting materials, there has not been a computational assessment of their structural, electronic, and optical properties. Herein, a computational evaluation of the concerned materials regarding their potent use in solar cell technology has been conducted via DFT/CAM-B3LYP and M062X/6-311+G level of theory. It was observed that the calculated 1st frequency of the n-Corannulene (n = 1-4) were 144.

Investigating the structure, bonding, and energy decomposition analysis of group 10 transition metal carbonyls with substituted terminal germanium chalcogenides [M(CO)GeX] (M = Ni, Pd, and Pt; X = O, S, Se, and Te) complexes: insight from first-principles calculations.

Context: This research focused on the theoretical investigation of transition metal carbonyls [M(CO)] coordinated with terminal germanium chalcogenides complexes [M(CO)GeX], where M represents Ni, Pd, and Pt and X represents O, S, Se, and Te labeled 1-15. While the notable complexes M(CO) (where M = Ni, Pd, Pt) numbered 1, 6, and 11 are of significance, substituting one of the CO ligands in 1, 6, and 11 with a GeX ligand (where X = O, S, Se, or Te) result in substituted complexes (2-5, 7-10, and 11-15). Substituting of the CO ligand slightly alters these bond angles.

Yttrium- and zirconium-decorated MgO-X (X = Y, Zr) nanoclusters as sensors for diazomethane (CHN) gas.

Diazomethane (CHN) presents a notable hazard as a respiratory irritant, resulting in various adverse effects upon exposure. Consequently, there has been increasing concern in the field of environmental research to develop a sensor material that exhibits heightened sensitivity and conductivity for the detection and adsorption of this gas. Therefore, this study aims to provide a comprehensive analysis of the geometric structure of three systems: CHN@MgO (C1), CHN@YMgO (CY1), and CHN@ZrMgO (CZ1), in addition to pristine MgO nanocages.