bluuebunny/crossref_metadata_2025_split huggingface dataset:
PSL Chemical Biology Symposia Third Edition: A Branch of Science in its Explosive Phase
Authors: Baron Leeroy , Hadjerci Justine , Thoidingjam Leishemba , Plays Marina , Bucci Romain , Morris Nolwenn , Müller Sebastian , Sindikubwabo Fabien , Solier Stéphanie , Cañeque Tatiana , Colombeau Ludovic , Blouin Cedric M. , Lamaze Christophe , Puisieux Alain , Bono Yannick , Gaillet Christine , Laraia Luca , Vauzeilles Boris , Taran Frédéric , Papot Sébastien , Karoyan Philippe , Duval Romain , Mahuteau‐Betzer Florence , Arimondo Paola , Cariou Kevin , Guichard Gilles , Micouin Laurent , Ethève‐Quelquejeu Mélanie , Verga Daniela , Versini Antoine , Gasser Gilles , Tang Cong , Belmont Philippe , Linkermann Andreas , Bonfio Claudia , Gillingham Dennis , Poulsen Thomas , Di Antonio Marco , Lopez Marie , Guianvarc'h Dominique , Thomas Christophe , Masson Géraldine , Gautier Arnaud , Johannes Ludger , Rodriguez Raphaël 
Published: March 2023

AbstractThis symposium is the third PSL (Paris Sciences & Lettres) Chemical Biology meeting (2016, 2019, 2023) held at Institut Curie. This initiative originally started at Institut de Chimie des Substances Naturelles (ICSN) in Gif‐sur‐Yvette (2013, 2014), under the directorship of Professor Max Malacria, with a strong focus on chemistry. It was then continued at the Institut Curie (2015) covering a larger scope, before becoming the official PSL Chemical Biology meeting. This latest edition was postponed twice for the reasons that we know. This has given us the opportunity to invite additional speakers of great standing. This year, Institut Curie hosted around 300 participants, including 220 on site and over 80 online. The pandemic has had, at least, the virtue of promoting online meetings, which we came to realize is not perfect but has its own merits. In particular, it enables those with restricted time and resources to take part in events and meetings, which can now accommodate unlimited participants. We apologize to all those who could not attend in person this time due to space limitation at Institut Curie.
The [4Fe‐4S]‐Cluster of HydF is not Required for the Binding and Transfer of the Diiron Site of [FeFe]‐Hydrogenases
Authors: Haas Rieke , Engelbrecht Vera , Lampret Oliver , Yadav Shanika , Apfel Ulf‐Peter , Leimkühler Silke , Happe Thomas 
Published: March 2023

AbstractThe active site of [FeFe]‐hydrogenases contains a cubane [4Fe‐4S]‐cluster and a unique diiron cluster with biologically unusual CO and CN− ligands. The biogenesis of this diiron site, termed [2FeH], requires the maturation proteins HydE, HydF and HydG. During the maturation process HydF serves as a scaffold protein for the final assembly steps and the subsequent transfer of the [2FeH] precursor, termed [2FeP], to the [FeFe]‐hydrogenase. The binding site of [2FeP] in HydF has not been elucidated, however, the [4Fe‐4S]‐cluster of HydF was considered as a possible binding partner of [2FeP]. By targeting individual amino acids in HydF from Thermosipho melanesiensis using site directed mutagenesis, we examined the postulated binding mechanism as well as the importance and putative involvement of the [4Fe‐4S]‐cluster for binding and transferring [2FeP]. Surprisingly, our results suggest that binding or transfer of [2FeP] does not involve the proposed binding mechanism or the presence of a [4Fe‐4S]‐cluster at all.
Synthesis of C‐Aryl Glycosides by C−H Functionalization
Authors: Gou Xue‐Ya , Zhu Xin‐Yu , Zhang Bo‐Sheng , Liang Yong‐Min 
Published: March 2023

AbstractIn recent years, the synthesis of C‐aryl glycosides hrough C−H functionalization has attracted extensive attention of organic synthesis chemists due to its steps and atomic economy. In this concept, we systematically summarizes the synthesis of C‐aryl glycosides with diverse regioselectivity and diastereoselectivity from the perspective of C−H arylation of glycosides and C−H glycosylation of arenes. It can be found that a series of recently developed C−H glycosylation reactions have higher site‐selectivity and diastereomeric selectivity than Friedel–Crafts glycosylation reaction. The reaction conditions are milder, which can be compatible with acid‐sensitive protective groups, such as acetals or ketals, and the deprotection is more convenient. It can be seen that there are few reports on remote C−H glycosylation of aromatic hydrocarbons, which is a new field and needs further research. In addition, C−H glycosylation has a lot of shortcomings, which need to be further explored: a) the precise regulation of stereoselectivity in the reaction process also needs further optimization; b) the research on the reaction mechanism is almost limited to DFT calculation, and there is no exact experimental evidence. For key parts, such as the specific reaction mechanism between cyclo‐metal intermediates and glycosyl donors in ortho‐CAr−H glycosylation is still unclear; c) due to the fact that aryl glycoside compounds contain bare hydroxyl groups in practical applications, it is an urgent problem to realize the compatibility of glycoside substrates containing naked hydroxyl groups or to remove the protective groups on hydroxyl groups by a mild and efficient method after the reaction; d) In this rapidly developing field, we need to study a greener, more economical and more practical C−H glycosylation of arenes in the future, which will be conducive to the synthesis of C‐aryl glycosides with more biological application significance.
Synthesis and Crystallographic Characterization of Helical Hairpin Oligourea Foldamers
Authors: Pendem Nagendar , Nelli Yella‐Reddy , Cussol Léonie , Didierjean Claude , Kauffmann Brice , Dolain Christel , Guichard Gilles 
Published: March 2023

AbstractOligomers designed to form a helix‐turn‐helix super‐secondary structure have been prepared by covalently bridging aliphatic oligourea foldamer helices with either rigid aromatic or more flexible aliphatic spacers. The relative helix orientation in these dimers was investigated at high resolution using X‐ray diffraction analysis. In several cases, racemic crystallography was used to facilitate crystallization and structure determination. All structures were solved by direct methods. Well‐defined parallel helical hairpin motifs were observed in all cases when 4,4′‐methylene diphenyl diisocyanate was employed as a dimerizing agent, irrespective of primary sequence and chain length.
A Plasmon Resonance Enhanced Photo‐Electrode to Promote NH3 Yield in Sustainable N2 Conversion
Authors: Wang Haonan , Cheng Chuanqi , Du Kun , Xu Zongwei , Zhao Erling , Lan Ning , Yin Peng‐Fei , Ling Tao 
Published: March 2023

AbstractA key challenge for electrochemical nitrogen reduction reactions (NRR) is the difficulty for conventional catalysts to achieve high currents at low H* coverage to produce appreciable NH3. Herein, we specially designed an Au nanoparticle‐embedded ZnSe photo‐electrode to solve the problem. As‐designed photo‐electrode achieves excellent NRR performance with a high NH3 yield (12.2 μg cm−2 h−1) and Faradaic efficiency (27.3 %). Our work reveals that the unique plasmon resonance effect of embedded Au nanoparticles plays a key role in increasing catalytic current when the H* coverage is decreased. Moreover, we successfully established a correlation between H* coverage and NRR performance based on theoretical calculations and experimental observations. This work paves the path for the future design of catalytic materials to overcome the selectivity and yield challenge of sustainable NH3 production.
Chalcogen Bonding (ChB) as a Robust Supramolecular Recognition Motif of Benzisothiazolinone Antibacterials
Authors: Pizzi Andrea , Daolio Andrea , Beccaria Roberta , Demitri Nicola , Viani Fiorenza , Resnati Giuseppe 
Published: March 2023

Abstract1,2‐benzisothiazol‐3(2H)‐one derivatives are highly active against a broad spectrum of fungi as well as Gram positive and Gram negative bacteria. For this reason they are extensively used, for example, as additives in detergents, leather products, paper coatings, and antifouling paintings. In this paper experimental findings are reported proving that the sulfur atom of benzisothiazolinones have a remarkable tendency to form short and directional chalcogen bondings on the extension of the covalent N−S bond and, to a lesser extent, of the C−S bond. Analyses of the Cambridge Structural Database confirm the interaction as a primary recognition motif of these systems. The electrophilicity of sulfur is crucial in the chemical reactions initiating the cascade of events resulting in the biopharmacological activities of benzisothiazolinones. The reported results suggest that the electrophility of sulfur may play a role also at earlier stages than the reactive ones, namely it may pin the compounds at the active site of target enzymes via chalcogen bondings that preorganize the system in the conformation required for the bonds formation/cleavage determining the biopharmacological activity
Asymmetric synthesis of aryl‐substituted pyrrolidines by using CFAM ligand–AgOAc chiral system via 1,3‐dipolar cycloaddition reaction
Authors: Beksultanova Nurzhan , Doğan Özdemir 
Published: March 2023

AbstractWe have prepared a ligand library based on a ferrocenyl aziridinyl methanol core unit (simply called FAM) having a phenyl group, a cyclohexyl group, and a naphthyl group to be used in 1,3‐dipolar cycloaddition (1,3‐DC) reactions for the synthesis of chiral pyrrolidines. These chiral ligands were used with AgOAc in 1,3‐DC reactions taking place between the aryl‐substituted azomethine ylides and N‐methylmaleimide as the dipolarophile. In each case, the expected aryl‐substituted pyrrolidines were obtained in good to excellent yields with acceptable enantioselectivities favoring only the endo product. The chiral catalyst system CFAM4–AgOAc was also used in 1,3‐DC reaction with different dipolarophiles such as dimethyl maleate, tert‐butyl acrylate, methyl acrylate, trans‐chalcone, and vinyl sulfone. In each case, the cycloadducts were obtained in acceptable yields albeit with low ee. Fortunately, it was possible to increase the ee up to >99% upon crystallization.
Modeled residual current cancer risk after clinical investigation of a positive multicancer early detection test result
Authors: Hudnut Andrew G. , Hubbell Earl , Venn Oliver , Church Timothy R. 
Published: March 2023

AbstractBackgroundPositive results of a multi‐cancer early detection (MCED) test require confirmatory diagnostic workup. Here, residual current cancer risk (RR) during the process of diagnostic resolution, including situations where the initial confirmatory test does not provide resolution, was modeled.MethodsA decision‐tree framework was used to model conditional risk in a patient’s journey through confirmatory diagnostic options and outcomes. The diagnostic journey assumed that cancer signal detection (a positive MCED test result) had already led to a transition from screening to diagnosis and began with an initial positive predictive value (PPV) from the positive result. Evaluation of a most probable (top) predicted cancer signal origin (CSO) and then a second–most probable predicted CSO followed. Under the assumption that the top‐ and second‐predicted CSOs were each followed by a targeted confirmatory test, the RR was estimated for each subsequent scenario.ResultsFor an initial MCED test result with typical performance characteristics modeled (PPV, 40%; top‐predicted CSO accuracy, 90%), after a negative initial confirmatory test (sensitivity, 70%, 90%, or 100%) the RR ranged from 6% to 20%. A second‐predicted CSO (accuracy, 50%), after a negative second confirmatory test, still provided a significant RR (3%–18%) in comparison with the National Institute for Health and Care Excellence–recommended cancer risk threshold warranting investigation in symptomatic individuals (3%). With a 40% PPV for an MCED test and 90% specificity for a confirmatory test, the risk of incidental findings after one or two confirmatory tests was 6% and 12%, respectively.ConclusionsThese results may illustrate the impact of a positive MCED test on follow‐up decision‐making.
Benefits versus drawbacks of delaying surgery due to additional consultations in older patients with breast cancer
Authors: Egleston Brian L. , Bleicher Richard J. , Fang Carolyn Y. , Galloway Thomas J. , Vucetic Slobodan 
Published: March 2023

AbstractBackgroundAdditional evaluations, including second opinions, before breast cancer surgery may improve care, but may cause detrimental treatment delays that could allow disease progression.AimsWe investigate the timing of surgical delays that are associated with survival benefits conferred by preoperative encounters versus the timing that are associated with potential harm.Methods and resultsWe investigated survival outcomes of SEER Medicare patients with stage 1–3 breast cancer using propensity score‐based weighting. We examined interactions between the number of preoperative evaluation components and time from biopsy to definitive surgery. Components include new patient visits, unique surgeons, medical oncologists, or radiation oncologists consulted, established patient encounters, biopsies, and imaging studies. We identified 116 050 cases of whom 99% were female and had an average age of 75.0 (SD = 6.2). We found that new patient visits have a protective association with respect to breast cancer mortality if they occur quickly after diagnosis with breast cancer mortality subdistribution Hazard Ratios [sHRs] = 0.87 (95% Confidence Interval [CI] 0.76–1.00) for 2, 0.71 (CI 0.55–0.92) for 3, and 0.63 (CI 0.37–1.07) for 4+ visits at minimal delay. New patient visits predict worsened mortality compared with no visits if the surgical delay is greater than 33 days (CI 14–53) for 2, 33 days (CI 17–49) for 3, and 44 days (CI 12–75) for 4+. Medical oncologist visits predict worse outcomes if the surgical delay is greater than 29 days (CI 20–39) for 1 and 38 days (CI 12–65) for 2+ visits. Similarly, surgeon encounters switch from a positive to a negative association if the surgical delay exceeds 29 days (CI 17–41) for 1 visit, but the positive estimate persists over time for 3+ surgeon visits.ConclusionPreoperative visits that cause substantial delays may be associated with increased mortality in older patients with breast cancer.
Optimized deep neural network based DDoS attack detection and bait mitigation process in software defined network
Authors: Perumal Karthika , Arockiasamy Karmel 
Published: March 2023

SummaryThe software‐defined network (SDN) is a new network design with an operating system that allows better network quality control. The controller's primary role in an SDN network is to divide the control and forwarding planes in order to provide essential network power. The backup controller in an SDN may confront a variety of obstacles during a DDoS attack. It disrupts the flow of the network by attacking the service nodes hence obstructing the legitimate users from getting service. To overcome these issues, this work introduces a DDoS attack detection model that will aid in removing the attacker from the network. Initially, the input data is sent into the detection phase, which identifies the existence and kind of attacks. The presence of an attack is determined based on the data flow, and statistical features. With the reference of the extracted features, the optimized deep neural network (DNN) will decide the existence of attacker in the network. To make the decision more precise, the training of DNN will be carried out by self‐improved moth flame optimization (SIMFO) Algorithm via tuning the optimal weights. Once an attacker's presence has been identified, it is critical to remove the attacker's node from the network.
Dynamics of Electronically Excited Metal Atoms (Zn and Cd) in Rare Gas Matrices: Simulation of Multiple‐band Emission using Molecular Dynamics with Quantum Transitions
Authors: Lara‐Moreno Miguel , Negrin‐Yuvero Hassiel , Rojas‐Lorenzo German , McCaffrey John G. 
Published: March 2023

AbstractMolecular dynamics with quantum transitions approach is employed to simulate the spectroscopic characteristics of the 1P1↔1S0 transitions in atomic zinc and cadmium in order to gain insight into the excited state behavior of these atoms isolated in solid rare gases neon, argon, and krypton. The absorption and emission spectra are simulated. Non‐radiative processes play a fundamental role in the transfer of population among the three electronic states initially accessed in absorption. Three distinct relaxation pathways were identified. Two of these are related to the dynamical modes described in previous works [McCaffrey and Kerins, J. Chem. Phys. 106, 7885 (1997); Kerins and McCaffrey, J. Chem. Phys. 109, 3131 (1998)] in which the system evolves to form a square planar configuration around the metal atom. The third distinct pathway involves motion on a hexagonal close packed plane. The temperature dependence of complex formation was also determined for the three relaxation pathways.
Facile Access to CO2‐Sourced Polythiocarbonate Dynamic Networks And Their Potential As Solid‐State Electrolytes For Lithium Metal Batteries
Authors: Habets Thomas , Olmedo‐Martínez Jorge L. , del Olmo Rafael , Grignard Bruno , Mecerreyes David , Detrembleur Christophe 
Published: March 2023

AbstractPoly(monothiocarbonate)s are an interesting class of sulfur‐containing materials whose application as solid polymer electrolytes was barely studied, certainly due to the elusive production of diversified polymer architectures. Herein, a new liquid CO2‐sourced bis(α‐alkylidene cyclic carbonate) monomer was designed at high yield to allow its one‐step and solvent‐free copolymerization with thiols to produce linear and cross‐linked polymers in mild conditions. The influence of the monomer structure on the thermal properties and the ionic conductivity of linear polymers was assessed. The polymer network showed to be thermally re‐processable owing to the dynamic nature of the monothiocarbonate bonds. A solid polymer electrolyte was easily obtained from the cross‐linked material when combined with LiTFSI salt. The solid polymer electrolyte was characterized by an ionic conductivity reaching 6×10−6 S cm−1 at room temperature with a lithium transference number of 0.37 and a wide electrochemical stability window (4.0 V vs Li0/Li+) valid for lithium cycling. This work thus reports an attractive valorizing approach for carbon dioxide to deliver under mild operating conditions poly(monothiocarbonate)‐containing novel covalent adaptable network materials of high potential for energy applications, especially as solid electrolytes for batteries.
How far to build it before they come? Analyzing the use of the Field of Dreams hypothesis in bull kelp restoration
Authors: Arroyo‐Esquivel Jorge , Baskett Marissa L. , McPherson Meredith , Hastings Alan 
Published: March 2023

AbstractIn restoration ecology, the Field of Dreams hypothesis posits that restoration efforts that create a suitable environment could lead to the eventual recovery of the remaining aspects of the ecosystem through natural processes. Natural processes following partial restoration has led to ecosystem recovery in both terrestrial and aquatic systems. However, understanding the efficacy of a “Field of Dreams” approach requires a comparison of different approaches to partial restoration in terms of spatial, temporal, and ecological scale with what would happen given more comprehensive restoration efforts. We explore the relative effect of partial restoration and ongoing recovery on restoration efficacy with a dynamical model based on temperate rocky reefs in Northern California. We analyze our model for both the ability and rate of bull kelp forest recovery under different restoration strategies. We compare the efficacy of a partial restoration approach with a more comprehensive restoration effort by exploring how kelp recovery likelihood and rate change with varying intensities of urchin removal and kelp outplanting over different time periods and spatial scales. We find that, in the case of bull kelp forests, setting more favorable initial conditions for kelp recovery by implementing both urchin harvesting and kelp outplanting at the start of the restoration project has a bigger impact on the kelp recovery rate than applying restoration efforts through a longer period of time. Therefore, partial restoration efforts, in terms of spatial and temporal scale, can be significantly more effective when applied across multiple ecological scales in terms of both the capacity and rate for achieving the target outcomes.
Effects of angiotensin receptor‐neprilysin inhibitor on insulin resistance in patients with heart failure
Authors: Kashiwagi Yusuke , Nagoshi Tomohisa , Kimura Haruka , Tanaka Yoshiro , Oi Yuhei , Inoue Yasunori , Ogawa Kazuo , Kawai Makoto , Yoshimura Michihiro 
Published: March 2023

AbstractAimsAlthough the haemodynamic effects of angiotensin receptor‐neprilysin inhibitor (ARNI) on patients with heart failure have been demonstrated, the effect on glucose metabolism has not been fully elucidated. We retrospectively investigated the effect of ARNI on abnormal glucose metabolism in patients with stable chronic heart failure using an additional structural equation model (SEM) analysis.MethodsWe analysed 34 patients who regularly visited to the outpatient department of our institute with heart failure from October 2021 and July 2022 and who were taking angiotensin‐converting enzyme (ACE) inhibitors or angiotensin receptor blockers (ARBs). Seventeen patients switched from ACE inhibitors or ARBs to an ARNI (ARNI group), and the other 17 patients continued treatment with ACE inhibitors or ARBs (control group).ResultsAt baseline, although the ARNI group included fewer patients with heart failure with preserved ejection fraction in comparison with the control group (P = 0.004), patients with heart failure with mildly reduced ejection fraction, and heart failure with reduced ejection fraction were mostly biased towards the ARNI group (although not statistically significant). The baseline insulin resistance in the ARNI group was already significantly higher in comparison with the control group [fasting blood insulin, 9.7 (7.4, 11.6) vs. 7.8 (5.2, 9.2) μU/mL, P = 0.033; homoeostasis model assessment of insulin resistance (HOMA‐IR), 3.10 (1.95, 4.19) vs. 2.02 (1.56, 2.42), P = 0.014].Three months later, the fasting blood insulin and the HOMA‐IR levels were both found to have decreased in comparison with the baseline values [baseline to 3 months: insulin, 9.7 (7.4, 11.6) to 7.3 (4.6, 9.4) μU/mL, P < 0.001; HOMA‐IR, 3.10 (1.95, 4.19) to 1.96 (1.23, 3.09), P < 0.001]. An additional SEM analysis demonstrated that the initiation of ARNI had caused a reduction in the fasting blood insulin and the HOMA‐IR levels at 3 months independently of the baseline fasting blood insulin and HOMA‐IR levels, respectively. Similarly, the initiation of ARNI resulted in a significant reduction in serum uric acid levels (6.28 ± 0.35 to 5.80 ± 0.30 mg/dL, P = 0.008).ConclusionsIn conclusion, even in a short period of only 3 months, the administration of ARNI improved insulin resistance and consequently reduced the serum uric acid levels in patients with stable chronic heart failure. Although the ARNI group already had high insulin resistance at baseline, an additional SEM analysis revealed that the decreased insulin resistance was truly due to the effect of ARNI.