bluuebunny/crossref_metadata_2025_split huggingface dataset:
Efficient Charge and Proton Balance Enabled by a 2D/2D S‐Scheme Heterojunction with a Nanochamber Design for Better Synergy of Photocatalytic CO2 Methanation and Benzylamine Oxidation
Authors: Zhang Yan , Cao Fengying , Zhao Shuyi , Zhang Jinkai , Zhong Shuxian , Mao Hui , Zhao Leihong , Bai Song 
Published: September 2024

AbstractLight‐driven CO2 reduction integrated with benzylamine (BA) oxidation provides a promising means for achieving sustainable development, whereas whose effectiveness is challenged by imbalanced charge transfer/utilization and proton supply/consumption. To conquer these issues, herein, a 2D/2D inorganic/organic S‐scheme heterojunction is reported with a nanochamber design, featuring large‐area interfacial contact between the components for carrier transfers and sufficient exposure of spatially separated redox sites for surface reactions. Remarkably, the designed BiOI@hollow zinc‐porphyrin conjugated polymer (ZnPCP) catalyst delivers a high CH4 yield of 577.1 µmol gcat−1 h−1 and a stoichiometric N‐benzylidenebenzylamine (BDA) output of 2300.3 µmol gcat−1 h−1, with both selectivities exceeding 96%. Zn coordination to porphyrin not only amplifies the internal electric field of the heterojunction and induces an intramolecular polarization electric field within ZnPCP, but also facilitates CO2 adsorption/activation and lowers the energy barriers for CO2 methanation, improving the charge transfer/separation dynamics and regulating the reduction reaction kinetics. Moreover, hollow chambers increase the photon and charge utilization, and coordinate the proton release and consumption, encouraging the dehydrogenation C─N coupling of BA to BDA, while simultaneously discouraging the hydrogenation of BDA to secondary amines. This study emphasizes the significance of attaining charge and proton equilibrium, providing a fresh avenue for enhancing the efficiency of photoredox catalysis.
Materials Acceleration Platforms (MAPs): Accelerating Materials Research and Development to Meet Urgent Societal Challenges
Authors: Stier Simon P. , Kreisbeck Christoph , Ihssen Holger , Popp Matthias Albert , Hauch Jens , Malek Kourosh , Reynaud Marine , Goumans T.P.M. , Carlsson Johan , Todorov Ilian , Gold Lukas , Räder Andreas , Wenzel Wolfgang , Bandesha Shahbaz Tareq , Jacques Philippe , Garcia‐Moreno Francisco , Arcelus Oier , Friederich Pascal , Clark Simon , Maglione Mario , Laukkanen Anssi , Castelli Ivano Eligio , Carrasco Javier , Cabanas Montserrat Casas , Stein Helge Sören , Ozcan Ozlem , Elbert David , Reuter Karsten , Scheurer Christoph , Demura Masahiko , Han Sang Soo , Vegge Tejs , Nakamae Sawako , Fabrizio Monica , Kozdras Mark 
Published: September 2024

AbstractClimate Change and Materials Criticality challenges are driving urgent responses from global governments. These global responses drive policy to achieve sustainable, resilient, clean solutions with Advanced Materials (AdMats) for industrial supply chains and economic prosperity. The research landscape comprising industry, academe, and government identified a critical path to accelerate the Green Transition far beyond slow conventional research through Digital Technologies that harness Artificial Intelligence, Smart Automation and High Performance Computing through Materials Acceleration Platforms, MAPs. In this perspective, following the short paper, a broad overview about the challenges addressed, existing projects and building blocks of MAPs will be provided while concluding with a review of the remaining gaps and measures to overcome them.
Analysis of reverse osmosis and pervaporation using activity‐based permeance: Aqueous and nonaqueous systems
Authors: Moriyama Norihiro , Shiozaki Shun‐ichi , Nagasawa Hiroki , Kanezashi Masakoto , Tsuru Toshinori 
Published: September 2024

AbstractThe recent advancement in mechanically and chemically robust membranes has led to the capabilities of both reverse osmosis (RO) and pervaporation (PV) for separation of water/organic solvent and organic solvent mixtures. However, their performances are evaluated in different permeation formulas. To address this, we have conducted an analysis using a unified parameter: activity‐based permeance. The present study evaluated RO and PV using the same organosilica membrane for the separation of both non‐aqueous solvents (methanol/ethanol, methanol/iso‐propanol [IPA], and methanol/dimethyl carbonate) and organic solvent‐aqueous mixtures (including water with methanol, ethanol, IPA, tert‐butanol, and glucose), at concentrations ranging from 0% to 100%. With the use of activity‐based permeance, we achieved a consistent evaluation of both PV and RO processes. Moreover, this approach provides prediction of separation performance even in RO and PV.
Cognitive modeling of the Mnemonic Similarity Task as a digital biomarker for Alzheimer's disease
Authors: Vanderlip Casey R. , Lee Michael D. , Stark Craig E. L. 
Published: September 2024

AbstractBACKGROUNDThe Mnemonic Similarity Task (MST) is a popular memory task designed to assess hippocampal integrity. We assessed whether analyzing MST performance using a multinomial processing tree (MPT) cognitive model could detect individuals with elevated Alzheimer's disease (AD) biomarker status prior to cognitive decline.METHODWe analyzed MST data from >200 individuals (young, cognitively healthy older adults and individuals with mild cognitive impairment [MCI]), a subset of which also had existing cerebrospinal fluid (CSF) amyloid beta (Aβ) and phosphorylated tau (pTau) data using both traditional and model‐derived approaches. We assessed how well each could predict age group, memory ability, MCI status, Aβ, and pTau status using receiver operating characteristic analyses.RESULTSBoth approaches predicted age group membership equally, but MPT‐derived metrics exceeded traditional metrics in all other comparisons.DISCUSSIONA MPT model of the MST can detect individuals with AD prior to cognitive decline, making it a potentially useful tool for screening and monitoring older adults during the asymptomatic phase of AD.Highlights
The MST, along with cognitive modeling, identifies individuals with memory deficits and cognitive impairment.
Cognitive modeling of the MST identifies individuals with increased AD biomarkers prior to changes in cognitive function.
The MST is a digital biomarker that identifies individuals at high risk of AD.
The role of the Alzheimer's Association in the genesis of Alzheimer's Disease Neuroimaging Initiative
Authors: Carrillo Maria C. , Mahinrad Simin , Snyder Heather M. , Khachaturian Zaven 
Published: September 2024

AbstractHere we highlight the Alzheimer's Association's role since its inception, as a strategic collaborator with National Institutes of Health–National Institute on Aging in the development of the modern era of the Alzheimer's Movement and in making Alzheimer's disease (AD) a national priority in the United States by developing several initiatives to advance knowledge about the cause, diagnosis, and treatment of dementia. Among these collaborative undertakings, the Alzheimer's Disease Neuroimaging Initiative (ADNI) is an exemplary case, launched with groundwork by the Neuroimaging Working Group sponsored by the Association's Ronald and Nancy Reagan Research Institute on AD. The unique contribution of the Association to the development of ADNI includes participation as a member of ADNI's Private Partner Scientific Board and involvement in developing an AD biomarker standardization and validation subproject, which has led to a conceptual shift in the field to define AD based on its underlying biology. Furthermore, the creation of Worldwide ADNI (WW‐ADNI) is highlighted, underscoring the global impact of these efforts.Highlights
The Alzheimer's Disease Neuroimaging Initiative (ADNI) is a keystone undertaking in the evolving landscape of Alzheimer's disease (AD) research, and is now in its fourth iteration.
The Alzheimer's Association has partnered with ADNI since its inception.
ADNI 4 and the Association continue to collaborate, ensuring representation within the study population.
Mild and Scalable Conditions for the Solvothermal Synthesis of Imine‐Linked Covalent Organic Frameworks
Authors: Laemont Andreas , Matthys Gilles , Lavendomme Roy , Van Der Voort Pascal 
Published: September 2024

AbstractA convenient method was developed that allows for the synthesis of highly crystalline and porous imine‐linked covalent organic frameworks (COFs) in hours. The use of an apolar solvent in combination with a precise amount of water and acetic acid was crucial to obtain materials of optimal quality. Fifteen different COFs could be produced under the same reaction conditions, using a green solvent mixture of n‐butanol, acetic acid and water at 70 °C for 16 hours with stirring. The crystallinity of the COFs produced in this manner is similar or better than that obtained by traditional solvothermal synthesis. The method could be easily scaled to synthesize over ten grams of COF in one batch. Optical microscopy, FTIR spectroscopy and in situ Raman spectroscopy gave insight in the role of the solvent on the aggregation of COF nanosheets and the resulting crystallinity, porosity and robustness of the material.
Chalcone‐based benzenesulfonamides as potent and selective inhibitors for human carbonic anhydrase II: Design, synthesis, in vitro, and in silico studies
Authors: Lee Hwa Young , Elkamhawy Ahmed , Al‐Karmalawy Ahmed A. , Nada Hossam , Giovannuzzi Simone , Supuran Claudiu T. , Lee Kyeong 
Published: September 2024

AbstractSulfonamides are promising classical carbonic anhydrase (CA; EC 4.2.1.1) inhibitors, being used for several medical purposes such as diuretics, anticonvulsants, topically acting antiglaucoma agents, for antiobesity and anticancer therapies. Herein, a series of chalcone‐based benzenesulfonamides (3a‒m) was synthesized and assessed for its inhibitory activity against a panel of four human carbonic anhydrases (hCA isoforms I, II, IX, and XII). Most compounds displayed single‐ to double‐digit nanomolar inhibition constants (Kis), with some derivatives being more potent and/or selective than the standard drug acetazolamide (AAZ). Among the synthesized compounds, 3g compound demonstrated the highest inhibitory activity against the hCA II isoform (Ki = 2.5 nM) with 30‐, 9‐, and 11‐fold selectivity for hCA II over the I, IX, and XII isoforms, respectively. Structure–activity relationships for different substitution patterns were analyzed. Additionally, a molecular docking study showed that compound 3g bound to hCA II by coordinating with the zinc ion through the deprotonated benzenesulfonamide moiety, in addition to a hydrogen bond formed between an oxygen of the sulfonamide moiety and Thr199. Moreover, the chalcone core participated in van der Waals interactions with some active site residues, such as Ile91, Val121, and Leu198. Consequently, this report introduces a successful approach toward identifying compound 3g as a highly potent and selective chalcone‐based benzenesulfonamide inhibitor of hCA II worthy of further investigation.
Hibiscus schizopetalus boosts wound healing via restoring redox balance and hindering inflammatory responses in rats: Insights on metabolome profiling and molecular docking
Authors: Gamal El‐Din Mariam I. , Mantawy Eman M. , Said Riham S. , Fahmy Nouran M. , Fayez Shaimaa , Shahin Mai I. , Nasr Maha , Elissawy Ahmed M. , Singab Abdel Nasser B. 
Published: September 2024

AbstractHibiscus species (Malvaceae) possess a plethora of appealing pharmacological activities with an extended history of customary use in diverse medical conditions. The present study aimed at comparing the metabolomic analyses of three Hibiscus species native to Egypt, namely H. tiliaceus, H. schizopetalus extract (HSE), and H. rosa‐sinensis, alongside identifying a promising natural wound healing candidate. Chemical profiling of the leaf extracts was achieved via UPLC‐ESI/MS/MS‐guided analysis that resulted in the tentative identification of a total of 48 secondary metabolites pertaining to phenolic acids, flavonoids, anthocyanins, fatty acids, and fatty amides. Remarkably, in vitro studies revealed that HSE exhibited the topmost wound healing activity. Subsequently, HSE was formulated into hydro‐ and nanogel (1% w/v) formulations for further assessing its efficacy in the wound excision model. HSE‐nanogel demonstrated a significant in vivo wound contraction activity alongside improving histopathological abnormalities. Mechanistically, HSE‐nanogel upregulated the wound antioxidant status through increasing the levels of reduced glutathione (GSH) and catalase activity. Moreover, HSE‐nanogel suppressed the wound inflammatory responses by diminishing the expressions of NF‐ĸB, TNF‐α, and IL‐6. Molecular docking studies were performed on HSE's major constituents using CDOCKER, which further supported the in vivo findings. Collectively, HSE nanogel exhibits notable aptitude as a wound‐healing agent, warranting further clinical appraisal.
From dyes to drugs: The historical impact and future potential of dyes in drug discovery
Authors: Manavi Mohammad Amin , Salehi Mohammadreza , Mohammad Jafari Razieh , Dehpour Ahmad Reza 
Published: September 2024

AbstractIn the late 19th century, progress in dye chemistry led to advances in industrial organic chemistry in Germany. Over the next few decades, this revealed dyes not just as color agents but as promising lead compounds for drug development. Collaborations between dye chemists and medical researchers were crucial in turning these unexpected discoveries into structured medicinal chemistry efforts. The outcomes included major drug classes like sulfa antibiotics, antifungal azoles, and others, resulting in a legacy where dyes served not only as biological stains but as crucial tools for understanding complex natural products and drug interactions. Today, the impact of dye molecules persists in clinical therapies, molecular probing, pharmacokinetic tracing, and high‐throughput screening. This review underscores the historical contributions shaping contemporary pharmaceutical sciences, highlighting the role of dyes as indispensable tools propelling drug discovery across generations.
Constructing a Non‐Noble Metal WC/CaIn2S4 Schottky Heterojunction Photocatalyst for Enhanced Photocatalytic H2 Production
Authors: Jiang Wenjun , Zhou Liang , Phong Nguyen Tan , Wang Lingzhi , Zhang Jinlong , Liu Yongdi , Lei Juying 
Published: September 2024

AbstractTo take the pronounced issue of recombination among photogenerated electrons and holes in the photocatalytic reaction, we report a WC/CaIn2S4 Schottky heterojunction photocatalyst using a straightforward one‐step hydrothermal method and applied it for the enhanced hydrogen evolution reaction in photocatalysis. A stable Schottky energy barrier can be formed by closely connecting the metal‐like WC with the n‐type semiconductor CaIn2S4, accelerating the migration of photogenerated carriers. Meanwhile, WC can lower the overpotential for hydrogen evolution, leading to a notable enhancement in the photocatalytic hydrogen evolution rate. The hydrogen evolution rate of the optimal WC/CaIn2S4 Schottky heterojunction photocatalyst WCIS1 : 1 was approximately 2.3 times higher than that of Pt‐loaded photocatalyst CIS+Pt. This study delves into the application significance of the Schottky heterojunction principle in the photocatalytic hydrogen production reaction. Furthermore, this study provides a novel approach to replacing noble metal Pt with metal‐like WC in the field of photocatalytic hydrogen evolution.
Model‐free adaptive load frequency control for power systems with wind penetration under deregulation environment
Authors: Zeng Yiming , Bu Xuhui , Yin Yanling 
Published: September 2024

AbstractWith the gradual deregulation of the power system by the power department, the power system has developed into a large‐scale and multiregional control system. Because of the power system internal complexity enhancing, the stable operation of power system becomes increasingly difficult. This paper analyzes the load frequency control problem of multiregional interconnected power system with wind energy. This study designs an improved model‐free adaptive control algorithm based on I/O data. It avoids model establishment of the multiregional power system. It also effectively solves the problem of frequency stability control under the influence of load change, introducing the generation participation matrix to simulate bilateral contracts under the power market. The dynamic evolution relationship of the system with the generation participation matrix is established, taking a three‐regional power system with wind energy as an example. Frequency fluctuations in all three regions are between
. Convergence times of frequency deviation are all within 30 s, much less than the response time of load frequency control. The simulation results further demonstrate the effectiveness of the proposed algorithm, comparing the control algorithm proposed in this paper with other algorithms, which proves that the proposed algorithm has good control performance.
Elucidating the role of carrier proteins in cytokine stabilization within double emulsion‐based polymeric nanoparticles
Authors: Rhodes Emily R. , Day Nicole B. , Aldrich Emma C. , Wyatt Shields C. , Sprenger Kayla G. 
Published: September 2024

AbstractPolymeric micro‐ and nanoparticles are useful vehicles for delivering cytokines to diseased tissues such as solid tumors. Double emulsion solvent evaporation is one of the most common techniques to formulate cytokines into vehicles made from hydrophobic polymers; however, the liquid–liquid interfaces formed during emulsification can greatly affect the stability and therapeutic performance of encapsulated cytokines. To develop more effective cytokine‐delivery systems, a clear molecular understanding of the interactions between relevant proteins and solvents used in the preparation of such particles is needed. We utilized an integrated computational and experimental approach for studying the governing mechanisms by which interleukin‐12 (IL‐12), a clinically relevant cytokine, is protected from denaturation by albumin, a common stabilizing protein, at an organic‐aqueous solvent interface formed during double emulsification. We investigated protein–protein interactions between human (h)IL‐12 and albumin and simulated these components in pure water, dichloromethane (DCM), and along a water/DCM interface to replicate the solvent regimes formed during double emulsification. We observed that (i) hIL‐12 experiences increased structural deviations near the water/DCM interface, and (ii) hIL‐12 structural deviations are reduced in the presence of albumin. Experimentally, we found that hIL‐12 bioactivity is retained when released from particles in which albumin is added to the aqueous phase in molar excess to hIL‐12 and sufficient time is allowed for albumin‐hIL‐12 binding. Findings from this work have implications in establishing design principles to enhance the stability of cytokines and other unstable proteins in particles formed by double emulsification for improved stability and therapeutic efficacy.
Synthesis, DFT, Molecular Docking, and Antimicrobial Studies of New Indole‐Thiosemicarbazone Ligand and Their Complexes with Fe(III), Co(II), Ni(II), Cu(II)
Authors: Singh Jugmendra , Gautam Seema , Singh Madhur B. , Singh Prashant , Kumar Umesh 
Published: September 2024

AbstractIndole‐3‐carbaldehyde based novel ligand (E)‐2‐((1‐benzyl‐1H‐indol‐3‐yl)methylene)‐N‐methylhydrazine‐1‐carbothioamide (MBIHC) and its metal complexes [(MBIHC)2FeCl2]Cl(C1), [(MBIHC−)2Co] (C2), [(MBIHC−)2Ni] (C3), and [(MBIHC−)2Cu] (C4) have been synthesized. All synthesized compounds have been characterized by various spectroanalytical techniques. The structure of MBIHC was confirmed by single‐crystal X‐ray data. The geometry of metal complexes was determined by spectroscopic and computational studies. In the case of iron complex, ligand MBIHC coordinated to the metal ion in bidentate mode (via nitrogen, sulphur donor atoms) while in the case of cobalt, nickel, and copper complexes ligand act as a tridentate ligand (via nitrogen, sulphur, carbene donor atoms). In vitro, antifungal and antibacterial studies of ligand and metal complexes were assayed against C. albicans, C. glabrata, E. coli, and K. pneumoniae pathogens. In antifungal activity, complex C1 exhibited a greater inhibition zone than the other compounds for the both examined fungi C. albicans (24±0.32 mm) and C. glabrata (20±0.16 mm). However, the antifungal activities of complex C2 has shown better activity against both E. coli (25±0.24 mm) and K. pneumoniae (16±0.80 mm) pathogens than the other examined compound. Complex C2 has found even better than the benchmark drug Ampiciline in case of E. coli. Further, the DFT calculations and molecular docking studies also validate the experimental bioactivity results of examined compounds.
A surgical site abscess caused by an ant bite on foot 7 years after mastectomy: A case report
Authors: Liu Zhihan , Wei Zhihao , Ye Shuying , Su Shicheng , Lu Yiwen 
Published: September 2024

Key Clinical MessageAbscess at a previous surgical site induced by an insect bite has rarely been reported. Here we report a case of abscess at the breast surgical site, which occurred 7 years after mastectomy following an ant bite.AbstractSurgical site abscess generally occurs following operation within 30 days. However, surgical site abscess induced by an insect bite, which occurs several years after surgery, has rarely been reported. Here, we report a 65‐year‐old female patient with a history of breast cancer presenting with an abscess at the site of her mastectomy and ipsilateral arm lymphedema. Her left foot was bitten by an ant 25 days earlier and itchy red bumps with whiteheads were raised. After antibiotic treatment and abscess incision and drainage, the abscess healed, but the ipsilateral arm lymphedema persisted. This unique case demonstrates that surgical procedures can alter the susceptibility of tissues to allergic or infectious cues long after the operation.
Nyctalopia during pregnancy due to vitamin A deficiency after bariatric sleeve gastrectomy: A case report
Authors: Anastasakis Eleftherios , Anastasakis Anastasios , Samara Athina A. , Koutras Antonios , Fasoulakis Zacharias , Zikopoulos Athanasios , Skentou Chara , Sotiriou Sotirios 
Published: September 2024

Key Clinical MessageHerein, we report a rare case of nyctalopia diagnosed in the first trimester of pregnancy due to vitamin A deficiency as a result of a bariatric gastrectomy. Low serum vitamin A levels establish the diagnosis and the patient was treated with oral vitamin A supplements. Moreover, due to the teratogenic effects of exceed Vitamin A levels in early pregnancy, supplements' dosages should be prescribed with respect to the safe limits. Our case aims to highlight the importance of checking micronutricients and vitamins levels before and during pregnancy in women that had a previous bariatric surgery.AbstractVitamin A deficiency (VAD) has been identified as the predominant factor in the development of night blindness during pregnancy, a high‐risk for morbidity situation. Herein, we report a rare case of nyctalopia diagnosed in the first trimester of pregnancy due to VAD as a result of a bariatric gastrectomy. Our case aims to highlight the importance of checking micronutricients and vitamins levels before and during pregnancy in women that had a previous bariatric surgery. Low serum vitamin A levels establish the diagnosis and the patient was treated with oral vitamin A supplements. An uneventful antenatal course resulted in the birth of a healthy live neonatal at 38 weeks of gestation. In conclusion, nyctalopia is a rare condition in pregnant women that is often caused by VAD that poses significant health risks for both the mother and the infant, especially in women with a history of gastrointestinal bypass surgery, or any factors leading to malnutrition. Clinicians have to be alerted for micronutrients deficient in pregnant women who have a bariatric operation in their medical history.