bluuebunny/crossref_metadata_2025_split huggingface dataset:
Selectivity in Cationic Cyclizations Involving Alkynes: A Computational Study on the Biomimetic Synthesis of Steroids
Authors: de Cózar Abel , Arrieta Ana , Cossío Fernando P. 
Published: March 2023

AbstractInvited for the cover of this issue are Abel de Cózar, Ana Arrieta and Fernando P. Cossío at the University of the Basque Country. The image depicts the evolution of a reactive cation to the corresponding cyclic intermediate in the course of a regio‐ and stereocontrolled biomimetic cyclization. Read the full text of the article at 10.1002/chem.202204028.
Photocatalytic Hydrogen Production Activity and Mechanism of New Nickel‐Based Sulfur Complexes in Aqueous Solution
Authors: Shi Haixia , Wu Haisu , Huang Ying , Li Shuang , Lian Wanqi , Xu Yun , Miao Tifang 
Published: March 2023

AbstractThe development of industry and the increase in population have caused energy shortages and environmental pollution problems. Developing clean and storable new energy is identified as a key way to solve the problems above. Hydrogen is viewed as the most potential energy carrier due to its high calorific value and pollution‐free. To convert solar energy into hydrogen energy, three nickel‐based catalysts, Ni(aps)(pys)2 (aps=2‐amino‐2‐phenylacetic salicylaldehyde) (1), Ni(ads)(pys)2 (ads=aniline salicylaldehyde, pys=pyridine‐2‐thiolate) (2), Ni(acs)(pys)2 (acs=aniline 5‐chlorosalicylaldehyde) (3), were synthesized and explored as photocatalysts for hydrogen production. A three‐component photocatalytic system for hydrogen production was constructed using target complex as photocatalyst, triethanolamine (TEOA) as electron sacrificial agent and fluorescein (FL) as photosensitizer. Under the optimum conditions, about 1504 μmol of H2 can be obtained with 25 mg catalyst 2 after 3 hours of irradiation. Finally, the hydrogen‐production mechanism was discussed by experimental and theoretical methods.
Non‐Covalent Interactions in the Self‐Assembly of Dihydropyridone Supramolecules and In Vitro Anti‐Cancer Assessment in Human Lung Adenocarcinoma Cell Line (A549)
Authors: Lalhruaizela  , Zothansiama  , Lalfakawmi  , Marak Brilliant N. , Hazarika Biki , Kataria Ramesh , Kumar Nachimuthu Senthil , Sran Balkaran S. , Singh Ved Prakash 
Published: March 2023

AbstractThe synthesis of dihydropyridone derivatives has been reported by ring rearrangement of pyrans using iodine and formic acid as a catalyst separately. Dihydropyridones were crystallized subjected for single‐crystal X‐ray crystallography to acquire their structural parameters. The different non‐covalent interactions involved within the supramolecular systems were studied and validated using Hirshfeld surface plot analysis. N−H⋅⋅⋅O interactions between the lactam group dominate. Still, other non‐covalent interactions such as C−H⋅⋅⋅N, C−H⋅⋅⋅O, C−H⋅⋅⋅C, N−H⋅⋅⋅N, C−H⋅⋅⋅π, and lone pair⋅⋅⋅π systems act as the driving force in facilitating the self‐assembly of the dihydropyridone supramolecules. The synthesized compounds were analyzed by in vitro techniques using human lung adenocarcinoma (A549) to evaluate their cytotoxic activities. Ethyl 4‐(4‐chlorophenyl)‐5‐cyano‐2‐methyl‐6‐oxo‐1,4,5,6‐ tetrahydropyridine‐3‐carboxylate has shown the highest cytotoxicity among all the synthesized compounds. Molecular recognition properties of the dihydropyridone compounds were also studied, employing molecular docking tools to gain insight into the binding mode inside the allosteric binding pocket of the Eg5 protein through non‐covalent interactions.
Liquid Based Circularly Polarized Phosphorescence of a Chiral Schiff Base Platinum(II) Complex Bearing Polyethylene Glycol Chains
Authors: Ikeshita Masahiro , Orioku Kota , Matsudaira Kana , Kitahara Maho , Imai Yoshitane , Tsuno Takashi 
Published: March 2023

AbstractA chiral Schiff base platinum(II) complex1bearing polyethylene glycol (PEG) chains was synthesized. The complex was found to melt at 44 °C whereas its non‐substituted analogue2has a high melting point (>300 °C). Upon cooling after melting, the complex remained liquid at room temperature over 30 minutes and exhibited yellow phosphorescence. Circularly polarized phosphorescence (CPP) properties were examined and it was found that the absolute value of the luminescence dissymmetry factor (glum) increases significantly in the liquid state compared to the dilute solution state. Herein, we report the first example of CPP from solvent‐free supercooled liquids.
Simple, Fast, and Efficient Method for Derivation of Dermal Fibroblasts From Skin Biopsies
Authors: Iannello Grazia , Patel Achchhe , Sirabella Dario , Diaz Alejandro Garcia , Hoover Benjamin N. , Sarmah Hemanta , Corneo Barbara 
Published: March 2023

AbstractPrimary fibroblasts are a precious resource in the field of translational regenerative medicine. Dermal fibroblasts derived from human subject biopsies are being used as donor tissues for the derivation of patient‐specific iPSC lines, which in turn are used for disease modeling, drug screening, tissue engineering, and cell transplantation. We developed a fast and simple protocol to grow dermal fibroblasts from skin biopsies. Using this protocol, we simply and firmly fix the biopsy piece on the surface of a tissue culture–treated plate and allow the fibroblasts to grow. This novel method eliminates any need for enzymatic digestion or mechanical dissociation of the biopsy piece. By using this newly developed protocol, we have successfully established around 100 fibroblast lines characterized by the expression of specific markers [Serpin H1 (Hsp‐47), F‐actin, and Vimentin]. Finally, we have used many of these fibroblast lines as donor tissues to successfully derive iPSC lines. We have developed a method that is simple, fast, convenient, efficient, and gentle on the cells to derive dermal fibroblasts from human skin biopsies. © 2023 The Authors. Current Protocols published by Wiley Periodicals LLC.Basic Protocol: Skin biopsy collection and fibroblast derivationSupport Protocol 1: Culturing, freezing, and thawing dermal fibroblasts derived from a skin biopsySupport Protocol 2: Characterization of dermal fibroblasts by immunocytochemistry
Iterative sampling of expensive simulations for faster deep surrogate training*
Authors: Gaffney Jim A. , Humbird Kelli , Kruse Michael , Kur Eugene , Kustowski Bogdan , Nora Ryan , Spears Brian 
Published: March 2023

AbstractDeep neural network (DNN) surrogates of expensive physics simulations are enabling a rapid change in the way that common experimental design and analysis tasks are approached. Surrogate models allow simulations to be performed in parallel and separately from downstream tasks, thereby enabling analyses that would be impossible with the simulation in‐the‐loop; surrogates based on DNNs can effectively emulate diverse non‐scalar data of the types collected in fusion and laboratory‐astrophysics experiments. The challenge is in training the surrogate model, for which large ensembles of physics simulations must be run, preferably without wasting computational effort on uninteresting simulations. In this paper, we present an iterative sampling scheme that can preferentially propose simulations in interesting regions of parameter space without neglecting unexplored regions, allowing high‐quality and wide‐ranging surrogate models to be trained using 2–3 times fewer simulations compare to space‐filling designs. Our approach uses an explicit importance function defined on the simulation output space, balanced against a measure of simulation density which serves as a proxy for surrogate accuracy. It is easy to implement and can be tuned to find interesting simulations early in the study, allowing surrogates to be trained quickly and refined as new simulations become available; this represents an important step towards the routine generation of deep surrogate models quickly enough to be truly relevant to experimental work.
Multidisciplinary baselines quantify a drastic decline of mussel reefs and reveal an absence of natural recovery
Authors: Toone Trevyn A. , Benjamin Emilee D. , Hillman Jenny R. , Handley Sean , Jeffs Andrew 
Published: March 2023

AbstractThe onset of the Anthropocene has coincided with enormous global declines in natural ecosystems, leading to losses in the valuable goods and ecosystem services they provide. This global decline, in conjunction with growing recognition of the ecological importance of natural ecosystems, has generated a pressing need for restoration. Effective ecosystem restoration relies on accurate identification of the cause of decline and clear metrics of success, which are only possible with baseline data of both the pre‐degradation and pre‐restoration ecosystems. However, the establishment of these baselines can be difficult as different potential information sources each have benefits and drawbacks. Determining an efficient method to balance these diverse information sources and generate robust baselines is vital to achieving the United Nations' goal of massively scaled‐up ecosystem restoration. Here we expand on the concept of multidisciplinary baselines, or the combined use of sources and methods across a wide disciplinary spectrum to establish comprehensive and reliable ecosystem baselines, and use mussel reefs in the South Island of New Zealand as a test case. Using a combination of comprehensive historical review, extensive shoreline surveys, and local ecological knowledge, we demonstrate that local mussel abundances decreased by 97% since the mid‐1960s as a result of overharvesting, leaving the extant populations scattered, small, and without recovery. This study demonstrates that harnessing multidisciplinary baselines allows for the consolidation of qualitative and quantitative estimates of ecosystem change over hundreds of years, as well as confirmation of causes of ecosystem degradation, and clear documentation of current ecosystem state beyond what is possible from any individual source. This approach to establishing ecosystem baselines also provides valuable avenues for the advancement of restoration by quantifying the temporal and geographic scales of ecosystem decline, identifying areas for intervention, and establishing clear metrics of success.
Stratified vertical sediment profiles increase burrowing crab effects on salt marsh edaphic conditions
Authors: Rinehart S. , Dybiec J. M. , Mortazavi B. , Cherry J. A. 
Published: March 2023

AbstractBurrowing animals can profoundly affect the biological structure and ecosystem functions of their environments. For instance, burrowing crabs increase sediment deposition and facilitate sediment homogenization and turnover, with potential impacts to sediment biogeochemistry. However, the relative importance of burrowing crabs on sediment dynamics can vary considerably between, and within, habitats. Sediment properties influence how burrowing crabs will affect edaphic conditions, but these studies often assume homogenous sediment conditions and fail to consider how sediment properties change with depth. Thus, understanding how burrowing crab effects on sediment properties are influenced by the vertical sediment profile should inform where burrowing crabs structure edaphic conditions. Here, we conducted an intensive field survey across three tidal salt marshes with variable sediment properties to understand if marsh vertical sediment profiles can help predict the nature of burrowing crab–sediment relationships. We found that burrowing crabs homogenize sediments in all marshes, but their effects on sediment homogenization and edaphic conditions were greater in marshes with highly stratified vertical sediment profiles. Our study suggests that understanding the vertical sediment profile of a salt marsh may provide critical insights into how crab burrowing may influence the edaphic conditions and physical characteristics of marsh surface sediments—especially in restored, created, and managed salt marshes.
Dramatic disease regression in a case of HFrEF with end‐stage renal failure treated with sacubitril/valsartan and SGLT2i
Authors: Mapelli Massimo , Mantegazza Valentina , Ferrari Cristina , Cimino Roberto , Maragna Riccardo , Pontone Gianluca , Pepi Mauro , Agostoni Piergiuseppe 
Published: March 2023

AbstractThe amount of evidence for guideline‐directed new heart failure (HFrEF) disease‐modifying drugs in the context of chronic kidney disease (CKD) is relatively modest, especially in end‐stage CKD. We report a case of dramatic reverse remodelling and disease regression in a naïve HFrEF young woman on haemodialysis treated with sacubitril/valsartan and SGLT2i. At 10‐month follow‐up, the patient normalized left ventricle and atrial volumes and improved ejection fraction to the normal range, assessed both by echocardiography and cardiac magnetic resonance. Cardiac biomarkers and exercise performance improved consensually. The haemodialysis protocol and the loop diuretic dose were unchanged within the whole period.
A Pyridinium‐Pyridinium Zinc(II) Porphyrin Ion Porous Organic Polymer as Efficient Heterogeneous Catalyst for Cycloaddition of Epoxides with CO2
Authors: Ma Linjing , Su Zhenping , Wang Ning , Li Jun 
Published: March 2023

AbstractA zinc(II)porphyrin‐based ion porous organic polymer (ZnTPyPBr4‐iPOP) is successfully synthesized from newly designed pyridinium‐functionalized cationic Zn‐porphyrin monomer (ZnTPyPBr4) by free radical self‐polymerization, and is employed as an efficient bifunctional heterogeneous catalyst for CO2 cycloaddition reaction with epoxides. The ZnTPyPBr4‐iPOP exhibits excellent catalytic performance and good substrate expansion in CO2 cycloaddition reaction under solvent‐free and cocatalyst‐free conditions with a TOF as high as 15,500 h−1 for the cycloaddition of CO2 and epichlorohydrin. The synergistic effect of zinc(II)porphyrin as the Lewis acidic site and the Br− anion as the nucleophile in ZnTPyPBr4‐iPOP responds to the high catalytic activity. Moreover, ZnTPyPBr4‐iPOP can easily be recovered and reused at least seven times without the loss of activity. This work provides a valuable approach for the synthesis of novel and efficient heterogeneous catalyst for CO2 cycloaddition.
A Xyloside‐Based Ligand to Stabilize Gold Nanoparticles: Preparation and Application
Authors: Pascual Laura M. H. , Boudesocque Stéphanie , Dupont Laurent , Michel Jean , Plantier‐Royon Richard , Gatard Sylvain 
Published: March 2023

AbstractWater‐soluble and air‐stable gold nanoparticles stabilized by a xyloside‐based ligand containing a pyridine ring‐functionalized 1,2,3‐triazole backbone were prepared in the presence of a reducing agent. During their preparation, UV‐vis and NMR spectroscopic techniques were used to study the interaction between the xyloside ligand and Au(III) ions. These AuNPs were characterized by UV‐vis spectroscopy, TEM and DLS and showed a small size (average diameter<10 nm determined by TEM). Their catalytic activity was tested in the reduction of 4‐nitrophenol (4‐NP) to 4‐aminophenol (4‐AP) in water.
A Historical Review of the Total Synthesis of Natural Products Developed in Portugal
Authors: Clemente Duarte B. , Coelho Jaime A. S. 
Published: March 2023

AbstractTotal synthesis of natural products is an important discipline of organic chemistry that has enabled the development of new synthetic methods and strategies for the preparation and study of the structure and reactivity of complex naturally occurring products. In this review we summarize the synthetic strategies developed in Portugal by several research groups for the synthesis of bioactive natural products including alkaloids, cyclitols, fatty alcohols, phenylpropanoic acids, γ‐butyrolactones, xanthones and nucleosides.
Is democracy under threat? Why belief in conspiracy theories predicts autocratic attitudes
Authors: Papaioannou Kostas , Pantazi Myrto , van Prooijen Jan‐Willem 
Published: March 2023

AbstractScholars and policy‐makers are increasingly concerned with the detrimental effects of conspiracy theories. Yet, it remains unclear whether conspiracy beliefs actually pose a threat to democracy by rendering people less supportive of democratic governance. Three studies suggest that conspiracy theories may incite support for autocratic regimes. A first nationally representative sample (Greece, N = 492), established a link between conspiracy beliefs and rejection of democracy and the political status quo. Study 2 extended these findings (Greece, N = 264) by showing that conspiracy beliefs are positively related to support for autocracy, while feelings of political powerlessness (but not cynicism) partly mediate this relationship. Study 3 (USA, N = 300, pre‐registered) directly tested whether perceptions of conspiracies enhance support for autocratic rule. Results revealed that the perceived presence of conspiracies increased support for autocracy, partly due to feelings of political powerlessness. These studies are the first ones to establish empirically that conspiracy theories may increase support for autocracy.
What are the predominant predictors of seizure relapse following discontinuation of anti‐seizure medication in epileptic children?
Authors: Kanmaz Seda , Toprak Dilara Ece , Olculu Cemile Busra , Dokurel Ipek , Simsek Erdem , Serin Hepsen Mine , Yılmaz Sanem , Aktan Gul , Gokben Sarenur , Tekgul Hasan 
Published: March 2023

AbstractObjectiveThe aim of the study was to identify the predominant predictors of seizure relapse following discontinuation of ASM in epileptic children.MethodsThe study cohort consisted of 403 epileptic children who had a withdrawal process of ASM (monotherapy: 344; dual therapy or polytherapy: 59) after at least a 2‐year seizure‐free period. Patients were categorized if they had a well‐defined epileptic syndrome. Epileptic children with ongoing ketogenic diet, vagal nerve stimulation, or surgery were excluded from the cohort due to the additional withdrawal process related to other therapy modalities.ResultsThe cohort's seizure relapse rate was 12.7% (51/403). The highest rates of seizure relapse were defined for genetic etiology at 25% and structural etiology at 14.9%. An epilepsy syndrome was defined in 183 of 403 children (45.4%). There was no difference in the seizure relapse rate between the subgroups of well‐defined epileptic syndromes; 13.8% for self‐limited focal epileptic syndromes, 11.7% for developmental and epileptic encephalopathies, and 7.1% for generalized epileptic syndromes. Five predictors were defined as the most powerful predictors of seizure relapse in univariate analysis: age at epilepsy diagnosis >2 years (hazard ratio [HR]: 1.480; 95% confidence interval [CI]: 1.134–1.933), defined etiology (HR: 1.304; 95% CI: 1.003–1.696), focal seizure (HR: 1.499; 95% CI: 1.209–1.859), ≤3 months duration of the withdrawal process (HR: 1.654; 95% CI: 1.322–2.070), and a history of neonatal encephalopathy with or without seizures (HR: 3.140; 95% CI: 2.393–4.122). In multivariate analysis, the main predictor of seizure relapse was a history of neonatal encephalopathy with or without seizures (HR: 2.823; 95% CI: 2.067–3.854).SignificanceThe duration of seizure freedom before discontinuation of ASM was not a predominant risk factor for seizure relapse: 2–3 years versus >3 years. The predictive values of five predictors of seizure relapse rate should be evaluated for patients with different epilepsy subgroups.
A pilot study using pre‐treatment physical activity level to predict long‐term health‐related quality of life in patients with head and neck cancer
Authors: Tuomi Lisa , Magnusson‐Sandkvist Julia , Fridolfsson Jonatan , Arvidsson Daniel , Börjesson Mats , Finizia Caterina 
Published: March 2023

AbstractBackgroundPre‐treatment levels of physical activity (PA) in head and neck cancer (HNC) are rarely evaluated using accelerometry. This study aimed to investigate whether pre‐treatment PA level in HNC predicts aspects of long‐term health‐related quality of life (HRQL) at 12 months after end of treatment.MethodsThis pilot study included 48 patients diagnosed with HNC, 41 participants remaining at 12 months post‐treatment. Pre‐treatment PA was objectively assessed by an accelerometer. Self‐perceived PA and HRQL were assessed pre‐treatment and at 6‐ and 12‐months post‐treatment.ResultsPatients with a higher pre‐treatment PA level scored higher on physical function and role function and less fatigue and pain at the 12 months follow‐up compared to patients with a lower pre‐treatment PA. At 6 months the groups differed only on physical functioning. When comparing changes over time, there were statistically significant differences comparing high and low pre‐treatment PA in the fatigue and pain domains between 6 and 12 months. Exploratory multiple regression analyses also indicated that higher pre‐treatment PA levels were associated with greater favorable change in the four HRQL measures.ConclusionsHigher levels of PA assessed with accelerometer before oncologic treatment associated favorably with aspects of self‐perceived HRQL and PA over time in patients with HNC.
Testing the validity of the Networked Hazard Analysis and Risk Management System (Net‐HARMS)
Authors: Dallat Clare , Salmon Paul M. , Goode Natassia 
Published: March 2023

AbstractTesting the validity of newly developed methods is a critical component of human factors and ergonomics (HFE) practice. The Networked Hazard Analysis and Risk Management System (Net‐HARMS) is a recently developed systems thinking‐based risk assessment method which supports the identification of task and emergent risks across overall work systems. This article reports on a validity study of the Net‐HARMS method in which outputs were compared to an expert analysis developed by the first two authors of this paper, with review by subject matter experts. The findings show that individual participant performance was poor for both groups yet when both group's analyses were pooled, validity significantly improved. Further, a subject matter expert analysis of the false alarms identified by participants showed that they may in fact represent credible risks. It is concluded that the Net‐HARMS method achieved high levels of validity when participants analyses are pooled. The implications for risk assessment and the validity of HFE methods are discussed.
The trend of normal vaginal delivery and cesarean sections before and after implementing the health system transformation plan based on ICD‐10 in the northeast of Iran: A cross‐sectional study
Authors: Sarbaz Masoumeh , Mousavi Baigi Seyyedeh Fatemeh , Manouchehri Monazah Fereshte , Dayani Nooshin , Kimiafar Khalil 
Published: March 2023

AbstractBackground and AimsConcerning the growing rate of cesarean sections (CSs) worldwide, encouraging normal vaginal deliveries (NVDs) and mitigating CS rates is a necessity. This study investigated the status of delivery in hospitals affiliated with the Mashhad University of Medical Sciences (MUMS) before and after implementing health system transformation plan (HSTP).MethodsA cross‐sectional study was conducted in 2017 in the obstetrics and gynecology ward in four MUMS teaching hospitals. Data were extracted from hospital information systems (HISs) based on the International Classification of Diseases (ICD‐10) and analyzed in SPSS VE10 software.ResultsThe results revealed a significant difference between the rate of NVDs and CSs before and after HSTP, such that implementing this plan in MUMS hospitals has raised the rate of NVDs by 4%. Except for the age groups of less than 15 and 36–40 years, the difference between NVD and CS was significant in different age groups before and after HSTP. The rate of NVD significantly increased within 2 months after implementing HSTP. Furthermore, the difference in the rate of previous CS before and after implementing HSTP was significant (p < 0.001).ConclusionThe results of this study show the positive impact of the implementation of the HSTP on CS reduction and NVD increase in the studied hospitals. Since the studied hospitals were teaching and concerning the different costs of NVD and CS between the public and private hospitals, it is recommended to study all hospitals with the obstetrics and gynecology ward to precisely assess the success of HSTP in encouraging NVD.