bluuebunny/crossref_metadata_2025 huggingface dataset:
Emergent regulation of ant foraging frequency through a computationally inexpensive forager movement rule
Authors: Baltiansky Lior , Frankel Guy , Feinerman Ofer
Published: April 2023

Ant colonies regulate foraging in response to their collective hunger, yet the mechanism behind this distributed regulation remains unclear. Previously, by imaging food flow within ant colonies we showed that the frequency of foraging events declines linearly with colony satiation (Greenwald et al., 2018). Our analysis implied that as a forager distributes food in the nest, two factors affect her decision to exit for another foraging trip: her current food load and its rate of change. Sensing these variables can be attributed to the forager’s individual cognitive ability. Here, new analyses of the foragers’ trajectories within the nest imply a different way to achieve the observed regulation. Instead of an explicit decision to exit, foragers merely tend toward the depth of the nest when their food load is high and toward the nest exit when it is low. Thus, the colony shapes the forager’s trajectory by controlling her unloading rate, while she senses only her current food load. Using an agent-based model and mathematical analysis, we show that this simple mechanism robustly yields emergent regulation of foraging frequency. These findings demonstrate how the embedding of individuals in physical space can reduce their cognitive demands without compromising their computational role in the group.
The evolution and structure of snake venom phosphodiesterase (svPDE) highlight its importance in venom actions
Authors: Pan Cheng-Tsung , Lin Chien-Chu , Lin I-Jin , Chien Kun-Yi , Lin Yeong-Shin , Chang Hsiao-Han , Wu Wen-Guey
Published: April 2023

For decades, studies of snake venoms focused on the venom-ome-specific toxins (VSTs). VSTs are dominant soluble proteins believed to contribute to the main venomous effects and emerged into gene clusters for fast adaptation and diversification of snake venoms. However, the conserved minor venom components, such as snake venom phosphodiesterase (svPDE), remain largely unexplored. Here, we focus on svPDE by genomic and transcriptomic analysis across snake clades and demonstrate that soluble svPDE is co-opted from the ancestral membrane-attached ENPP3 (ectonucleotide pyrophosphatase/phosphodiesterase 3) gene by replacing the original 5′ exon with the exon encoding a signal peptide. Notably, the exons, promoters, and transcription/translation starts have been replaced multiple times during snake evolution, suggesting the evolutionary necessity of svPDE. The structural and biochemical analyses also show that svPDE shares the similar functions with ENPP family, suggesting its perturbation to the purinergic signaling and insulin transduction in venomous effects.
Deep learning and support vector machines for transcription start site identification
Authors: Barbero-Aparicio José A. , Olivares-Gil Alicia , Díez-Pastor José F. , García-Osorio César
Published: April 2023

Recognizing transcription start sites is key to gene identification. Several approaches have been employed in related problems such as detecting translation initiation sites or promoters, many of the most recent ones based on machine learning. Deep learning methods have been proven to be exceptionally effective for this task, but their use in transcription start site identification has not yet been explored in depth. Also, the very few existing works do not compare their methods to support vector machines (SVMs), the most established technique in this area of study, nor provide the curated dataset used in the study. The reduced amount of published papers in this specific problem could be explained by this lack of datasets. Given that both support vector machines and deep neural networks have been applied in related problems with remarkable results, we compared their performance in transcription start site predictions, concluding that SVMs are computationally much slower, and deep learning methods, specially long short-term memory neural networks (LSTMs), are best suited to work with sequences than SVMs. For such a purpose, we used the reference human genome GRCh38. Additionally, we studied two different aspects related to data processing: the proper way to generate training examples and the imbalanced nature of the data. Furthermore, the generalization performance of the models studied was also tested using the mouse genome, where the LSTM neural network stood out from the rest of the algorithms. To sum up, this article provides an analysis of the best architecture choices in transcription start site identification, as well as a method to generate transcription start site datasets including negative instances on any species available in Ensembl. We found that deep learning methods are better suited than SVMs to solve this problem, being more efficient and better adapted to long sequences and large amounts of data. We also create a transcription start site (TSS) dataset large enough to be used in deep learning experiments.
Immunomodulators and SARS-CoV-2: Management of the Dysregulated Immune Response
Authors: Thimmaiah Chandramouli Mandya , Hosmane Giridhar Belur , Behera Debasis
Published: April 2023

The Coronavirus Disease 2019 (COVID-19) pandemic caused by Severe Acute Respiratory Syndrome Coronavirus-2 (SARSCoV-2) resulted in millions of deaths worldwide. In adults, it can lead to serious complications such as Acute Respiratory Distress Syndrome (ARDS), renal failure, encephalitis, acute cardiac illness, thromboembolism, and multiorgan failure. However, in infants and children, it causes mild illness. The current evidence showed hyperinflammatory syndrome is the reason for most of the deaths in patients with severe COVID-19. There are increasing research activities around immunomodulatory drugs to manage SARSCoV-2 induced dysregulated immune response. However, these immunomodulatory drugs are currently approved by FDA for the prevention and treatment of certain inflammatory disorders, such as rheumatoid arthritis, gout, recurrent pericarditis, and multiple sclerosis. Here, we summarise the drugs studied in several randomised clinical trials to demonstrate the efficacy and safety in treating the uncontrolled immune response of COVID-19 patients.
Special Needs Education Teachers: Their Roles in the Learning Process of Students with Special Needs in Inclusive Secondary Schools in Dar es Salaam City, Tanzania
Authors: Mgonja Elisafi E. , Mwila Prospery M.
Published: April 2023

Scholarly research suggests that approximately 13% of pupils in today's classrooms have a handicap that calls for special education assistance. To meet the learning requirements of children with disabilities and to guarantee their academic, behavioral, social, and emotional success, special education instructors have special training. This study investigated the roles of special needs education teachers in the learning process of students with special needs in inclusive secondary schools in Dar es salaam city, Tanzania. It was guided by two objectives: to identify the support given by special education to students with special needs in inclusive schools and to examine the roles of an inclusive school environment on the learning of students with special education needs. The study employed a mixed research approach and a case study design. The sample included three public inclusive secondary schools where a total of 417 respondents, including education officers, heads of schools and teachers, were sampled using both probability and nonprobability sampling techniques. Data were collected through questionnaires, interviews, focus groups, and observation. Data were analysed through descriptive statistics and cross-tabulations. The synthesis of the findings revealed that special needs teachers are reported to be providing support in terms of giving large print notes and setting special exams. However, assessments and IEP programs were not performed effectively. Some schools lacked slabs and ramps to connect important areas such as libraries, offices, toilets, and playgrounds. The study recommends that there is a need for continued provision of assistive devices and modification of schools' infrastructures.
Impact of Phosphorus Levels and Spacing on Growth, Yield and Development of Cowpea (Vigna unguiculata L. Walp.)
Authors: Konnepati Nikhitha , Debbarma Victor , Raj V. S. Aravind
Published: April 2023

A field experiment was conducted during Zaid 2022 at Crop Research Farm, Department of Agronomy, Sam Higginbottom University of Agriculture, Technology And Sciences, Prayagraj (U.P). To determine the “Impact of phosphorus levels and spacing on growth, yield and development of cowpea (Vigna unguiculata (L.) Walp)”. To study treatment consisting of three phosphorus concentrations viz. 30, 40, 50 kg/ha and three levels of spacing 20cm×20cm, 30cm×30cm, 40cm×40cm. There were 10 treatments, each of which was replicated three times and laid out in a random block design. The results showed that treatment 8 [Phosphorus (50kg/ha) + (30cm×30cm)] recorded significantly higher plant height (60.3 cm), higher number of branches/plant (7.40), higher plant dry weight (16.47 g), higher number of nodules/plant (10.00). Whereas, maximum number of pods/plant (15.07), maximum number of seeds/pod (10.87), higher seed yield (1.05 t/ha), higher stover yield (1.60 t/ha), was recorded in treatment 8 [Phosphorus (50kg/ha) + (30cm×30cm)]. Similarly, maximum gross returns (89,050.00 INR/ha), higher net returns (57,832.40 INR/ha) and highest benefit cost ratio (1.85) was also recorded in treatment 8 [Phosphorus (50kg/ha) + (30cm×30cm)] as compared to other treatments.
The Impact of Off-balance Sheet Financing on Corporate Fraud
Authors: Al-saedi Mustafa Osamah
Published: April 2023

Off-Balance Sheet Financing (OBSF) is an accounting practice in which companies record certain assets or liabilities in a way that prevents them from appearing on the balance sheet. This procedure is used to keep the debt-to-equity ratio and leverage ratios low, especially if adding large expenses would overturn negative debt covenants. Examples of off-balance sheet financing include joint ventures, research and development partnerships (R&D), and operating leases. Companies sometimes take a creative approach when making large purchases. Holders of large debts often do whatever it takes to ensure that their leverage ratios do not lead to a breach of their agreements with lenders. Companies are also aware that a healthier-looking balance sheet is likely to attract more investors, and that banks tend to charge highly leveraged companies to borrow money since they are more prone to default. If a company takes on financing services, it must show these in its balance sheet. These include loans and other types of financial instruments. An off-balance sheet financing allows a company to get the financing without having to report it in the financial statement. Although it is a smart way of management to manage the company's finances, off balance sheet financing can sometimes create doubts about the company's operations. This type of accounting procedure is used to maintain the company's financial position and keep the investors' faith. The goal of this process is to show a low debt equity ratio to keep the investors' confidence. There are many ways to enter into a sheet financing agreement. It can be done through a partnership, a joint venture, an investment in an associate company, or leasing.
Novel Estimates of Mortality Associated With Poverty in the US
Authors: Brady David , Kohler Ulrich , Zheng Hui
Published: April 2023

This cohort study estimated association between poverty and mortality and quantified the proportion and number of deaths associated with poverty.
Conflicts of Interest Among Infectious Diseases Clinical Practice Guideline Authors and the Pharmaceutical Industry
Authors: Ahiskali Aileen S. , Drekonja Dimitri M. , Alpern Jonathan D.
Published: April 2023

This cross-sectional study assesses the prevalence of conflicts of interest (COI) associated with guideline-recommended drugs among Infectious Diseases Society of America clinical practice guideline authors and compliance with the Council on Medical Specialty Societies and Institute of Medicine guidelines.
Accuracy of Self-assessment of Gestational Duration Among Adolescents Seeking Abortion Using Information in Addition to Date of Last Menstrual Period
Authors: Ralph Lauren , Biggs M. Antonia , Ehrenreich Katherine , Grossman Daniel
Published: April 2023

This diagnostic study evaluates whether using additional information beyond the date of last menstrual period is associated with improved accuracy of self-assessed gestational duration among adolescents seeking abortion.
PPM1D activity promotes the replication stress caused by cyclin E1 overexpression
Authors: Martinikova Andra S. , Stoyanov Miroslav , Oravetzova Anna , Kok Yannick P. , Yu Shibo , Dobrovolna Jana , Janscak Pavel , van Vugt Marcel , Macurek Libor
Published: April 2023

Oncogene‐induced replication stress has been recognized as a major cause of genome instability in cancer cells. Increased expression of cyclin E1 caused by amplification of the CCNE1 gene is a common cause of replication stress in various cancers. Protein phosphatase magnesium‐dependent 1 delta (PPM1D) is a negative regulator of p53 and has been implicated in termination of the cell cycle checkpoint. Amplification of the PPM1D gene or frameshift mutations in its final exon promote tumorigenesis. Here, we show that PPM1D activity further increases the replication stress caused by overexpression of cyclin E1. In particular, we demonstrate that cells expressing a truncated mutant of PPM1D progress faster from G1 to S phase and fail to complete licensing of the replication origins. In addition, we show that transcription–replication collisions and replication fork slowing caused by CCNE1 overexpression are exaggerated in cells expressing the truncated PPM1D. Finally, replication speed and accumulation of focal DNA copy number alterations caused by induction of CCNE1 expression was rescued by pharmacological inhibition of PPM1D. We propose that increased activity of PPM1D suppresses the checkpoint function of p53 and thus promotes genome instability in cells expressing the CCNE1 oncogene.
Monolayer Oxidized‐MXene Piezo‐Resonators with Single Resonant Peak by Interior Schottky Effect
Authors: Jiang Chengming , Peng Yan , Tan Dongchen , Zeng Lijun , Huang Jijie , Sun Nan , Bi Sheng , Tao Zhiyuan , Guo Qinglei , Han Xu
Published: April 2023

Nanoelectromechanical systems (NEMS) of 2D nanomaterials are potent exploration devices for high‐sensitive mechanical coupling, mass testing, and biosensing. Nevertheless, the internal interference from the multiple resonant states easily causes the deviation and overlap of the target signal. Here, an oxidized‐MXene resonant system performs the unique response peak at the fundamental frequency f0,1 of 3.37 ± 0.04 MHz within the ultrawide frequency up to 400 MHz, due to the ferroelectric‐conductive structure. This unique resonant peak can effectively avoid the dispute of indistinguishable vibratal states. The resonator exhibits advanced performances with a large dynamic range of 70.41 ± 0.15 dB and low thermomechanical motion spectral density of . The molecular sensing mechanisms of the oxidized‐MXene system are systematically studied to achieve repeatable detection with high mass resolution (low to 8.00 ± 0.01 × 10‐19 g). These consequences can afford potential guidelines for the NEMS devices in terms of the credible and legible sensors for ultra‐accurate and interference‐free measurements.
Hierarchical Chiral Self‐Assembly of Lead Halide Perovskite Nanocrystals by Oriented Phase Transition
Authors: Kang Weiqiu , Gao Xianhe , Li Hongbo , Wei Yang , Wang Chao , Tian Ziqi
Published: April 2023

Self‐assembly of lead halide perovskite nanocrystals (NCs) into close‐packed, long‐range‐ordered nanostructures can effectively modulate their photoelectronic properties, yet significantly challenging. Herein, an efficient approach is reported to induce the hierarchical self‐assembly of perovskite CsPbBr3 NCs by phase transition using chiral cysteine ligands, yielding asymmetric Cs4PbBr6 nanorods (NRs) with the circularly polarized luminescent response. An interfacial phase transition process is found during the conversion of CsPbBr3 nanocubes to Cs4PbBr6 NCs initiated by cysteine molecules. Then the Cs4PbBr6 NCs aggregate sequentially to form nanoclusters, which further self‐assemble into the chiral Cs4PbBr6 NRs. Molecular dynamics simulations reveal that the Cs4PbBr6 nanochains gradually approach each other to achieve an asymmetric structure, and the simulated circular dichroism spectrum further supports the formation of a chiral structure. This work offers a facile method for the hierarchical chiral self‐assembly of lead halide perovskite nanostructures, which brings new insights to explore chiral nanostructures by modulating the surface chemistry and post self‐assembly.
A Hybrid Strategy‐Based Ultra‐Narrow Stretchable Microelectrodes with Cell‐Level Resolution
Authors: Li Hanfei , Han Fei , Wang Lulu , Huang Laixin , Samuel Oluwarotimi Williams , Zhao Hang , Xie Ruijie , Wang Ping , Tian Qiong , Li Qingsong , Zhao Yang , Yu Mei , Sun Jing , Yang Ruofan , Zhou Xiaomeng , Li Fei , Li Guanglin , Lu Yi , Guo Peizhi , Liu Zhiyuan
Published: April 2023

Stretchable ultra‐narrow (e.g., 10 µm in width) microelectrodes are crucial for the electrophysiological monitoring of single cells providing the fundamental understanding to the working mechanism of neuro network or other electrically functional cells. Current fabrication strategies either focus on the preparation of normal stretchable electrodes with hundreds of micrometers or millimeters in width by using inorganic conductive materials or develop conductive organic polymer gel for ultra‐narrow electrodes which suffer from low stretchability and instability for long‐term implantation, therefore, it is still highly desirable to explore bio‐interfacial ultra‐narrow stretchable inorganic electrodes. Herein, a hybrid strategy is reported to prepare ultra‐narrow multi‐channel stretchable microelectrodes without using photolithography or laser‐assisting etching. A 10 µm × 10 µm monitoring window is fabricated with enhanced interfacial impedance by the special rough surface. The stretchability achieves to 120% for this 10 µm‐width stretchable electrode. Supported by these superior properties, it is demonstrated that the stretchable microelectrodes can detect electrophysiological signals of single cells in vitro and collect electrophysiological signals more precisely in vivo. The reported strategy will open up the accessible preparation of the fine‐size stretchable microelectrode. It will significantly improve the resolution of monitoring and stimulation of inorganic stretchable electrodes.
Molecular Packing and Dielectric Property Optimization through Peripheral Halogen Swapping Enables Binary Organic Solar Cells with an Efficiency of 18.77%
Authors: Liang Huazhe , Chen Hongbin , Wang Peiran , Zhu Yu , Zhang Yunxin , Feng Wanying , Ma Kangqiao , Lin Yi , Ma Zaifei , Long Guankui , Li Chenxi , Kan Bin , Yao Zhaoyang , Zhang Hongtao , Wan Xiangjian , Chen Yongsheng
Published: April 2023

Peripheral halogen regulations can endow non‐fullerene acceptors (NFAs) with enhanced features as organic semi‐conductors and further boost efficient organic solar cells (OSCs). Herein, based on a remarkable molecular platform of CH14 with more than six halogenation positions, a preferred NFA of CH23 is constructed by synergetic halogen swapping on both central and end units, rendering the overall enlarged molecular dipole moment, packing density and thus relative dielectric constant. Consequently, the CH23‐based binary OSC reaches an excellent efficiency of 18.77% due to its improved charge transfer/transport dynamics, much better than that of 17.81% for the control OSC of CH14. This work demonstrates the great potential for further achieving state‐of‐the‐art OSCs by delicately regulating the halogen formula on these newly explored CH‐series NFAs.
Detection of Radioactive Gas with Scintillating MOFs
Authors: Mauree Sharvanee , Villemot Vincent , Hamel Matthieu , Sabot Benoit , Pierre Sylvie , Dujardin Christophe , Belloni Francesca , Comotti Angiolina , Bracco Silvia , Perego Jacopo , Bertrand Guillaume H. V.
Published: April 2023

Homogenous radioactive gas contamination constitutes the hardest challenge for radioprotection due to its elusive nature. Most common radioactive gas are 85Kr, 222Rn, and tritiated (3H) vapors. Each of them has different challenges, often leading to specialized single‐gas detectors. The state‐of‐the‐art detection either produces chemical‐radiological waste, is hard to implement online, or requires large volume. A new paradigm is presented for radioactive gas detection that can perform online detection on any gas and fit in the hand. This study use photoluminescent metal organic frameworks (MOFs) as both porous gas sponges and scintillators. The response of several zinc based MOF is studied, using a unique radioactive gas test bench. These tests showed that MOFs are able to both concentrate and detect successfully 85Kr. The investigation is completed with calibration with different activities. The study also reports detection of 222Rn, and measurement of its half‐life. Finally, the study is completed with the successful detection of tritiated dihydrogen, commonly known to be a hard radionuclide to detect due to its low energy and penetration range. This paper shows that scintillating MOFs are a powerful solid‐state approach and a practical solution to the challenge of radioactive gas measurements.
Photothermal‐Responsive Intelligent Hybrid of Hierarchical Carbon Nanocages Encapsulated by Metal−Organic Hydrogels for Sensitized Photothermal Therapy
Authors: Wang Fang , Wang Baoxing , Xu Xiang , Wang Xiaoliang , Jiang Pei , Hu Zheng , Wang Xizhang , Lei Jianping
Published: April 2023

Hierarchical carbon nanocages as emerging nanomaterials have a great potential for photothermal therapy due to their unique porous structure, high specific surface area, and excellent photothermal property. Herein, a hierarchical nitrogen‐doped carbon nanocage (hNCNC) is introduced as a second near‐infrared photothermal agent, and then functionalizes it with metal‐organic hydrogel (MOG) to form a thermal‐responsive switch for sensitized photothermal therapy. Upon 1064 nm light irradiation, the hNCNCs exhibit a remarkable photothermal conversion efficiency of 65.9% owing to a high near‐infrared extinction coefficient. Meanwhile, due to the hierarchical structure, hNCNCs show 60.2% (wt./wt.) loading efficiency of quercetin, a heat shock protein (Hsp70) inhibitor. Through thermal‐driven dry‐gel transformation, the coating MOGs intelligently release the encapsulated quercetin for sensitizing cancer cells to heat. Based on the synergistic effect of hyperthermia elevation and thermal‐driven drug release, the dual thermal utilization platform achieves effective photothermal tumor ablation in vivo under low concentration of hNCNCs and mild irradiation, which provides a new diagram of intelligent responsive photothermal agents for enhanced photothermal therapy.
Doping Engineering of M‐N‐C Electrocatalyst Based Membrane‐Electrode Assembly for High‐Performance Aqueous Polysulfides Redox Flow Batteries
Authors: Chen Bixian , Huang Huan , Lin Jiande , Zhu Kailing , Yang Le , Wang Xiang , Chen Jiajia
Published: April 2023

Polysulfides aqueous redox flow batteries (PS‐ARFBs) with large theoretical capacity and low cost are one of the most promising solutions for large‐scale energy storage technology. However, sluggish electrochemical redox kinetics and nonnegligible crossover of aqueous polysulfides restrict the battery performances. Herein, it is found that the Co, Zn dual‐doped N‐C complex have enhanced electrochemical adsorption behaviors for Na2S2. It exhibits significantly electrochemical redox activity compared to the bare glassy carbon electrode. And the redox reversibility is also improved from ΔV = 210 mV on Zn‐doped N‐C complex to ΔV = 164 mV on Co, Zn‐doped N‐C complex. Furthermore, membrane‐electrode assembly (MEA) based on Co, Zn‐doped N‐C complex is firstly proposed to enhance the redox performances and relieve the crossover in PS‐ARFBs. Thus, an impressively high and reversible capacity of 157.5 Ah L−1 for Na2S2 with a high capacity utilization of 97.9% could be achieved. Moreover, a full cell PS‐ARFB with Na2S2 anolyte and Na4[Fe(CN)6] catholyte exhibits high energy efficiency ≈88.4% at 10 mA cm−2. A very low capacity decay rate of 0.0025% per cycle is also achieved at 60 mA cm−2 over 200 cycles.
Comparison of olanexidine versus povidone‐iodine as a preoperative antiseptic for reducing surgical site infection in both scheduled and emergency gastrointestinal surgeries: A single‐center randomized clinical trial
Authors: Umemura Akira , Sasaki Akira , Fujiwara Hisataka , Harada Kazuho , Amano Satoshi , Takahashi Naoto , Tanahashi Yota , Suto Takayuki
Published: April 2023

Aim

Surgical site infection (SSI) is one of the most common postoperative complications in gastrointestinal surgery. To clarify the superiority of 1.5% olanexidine, we conducted a randomized prospective clinical trial that enrolled patients undergoing gastrointestinal surgery with operative wound classes II–IV.

Methods

To evaluate the efficacy of 1.5% olanexidine in preventing SSIs relative to 10% povidone‐iodine, we enrolled 298 patients in each group. The primary outcome was a 30‐day SSI, and the secondary outcomes were incidences of superficial and deep incisional SSI and organ/space SSI. In addition, subgroup analyses were performed.

Results

The primary outcome of the overall 30‐day SSI occurred in 38 cases (12.8%) in the 1.5% olanexidine group and in 53 cases (18.0%) in the 10% povidone‐iodine group (adjusted risk ratio: 0.716, 95% confidence interval: 0.495–1.057, p = 0.083). Organ/space SSI occurred in 18 cases (6.1%) in the 1.5% olanexidine group and in 31 cases (10.5%) in the 10% povidone‐iodine group, with a significant difference (adjusted risk ratio: 0.587, 95% confidence interval: 0.336–0.992, p = 0.049). Subgroup analyses revealed that SSI incidences were comparable in scheduled surgery (relative risk: 0.809, 95% confidence interval: 0.522–1.254) and operative wound class II (relative risk: 0.756, 95% confidence interval: 0.494–1.449) in 1.5% olanexidine group.

Conclusion

Our study revealed that 1.5% olanexidine reduced the 30‐day overall SSI; however, the result was not significant. Organ/space SSI significantly decreased in the 1.5% olanexidine group. Our results indicate that 1.5% olanexidine has the potential to prevent SSI on behalf of povidone‐iodine.
External validation of a novel electronic risk score for cancer‐associated thrombosis in a comprehensive cancer center
Authors: Li Ang , De Las Pozas Giordana , Andersen Clark R. , Nze Chijioke C. , Toale Katy M. , Milner Emily M. , Fillmore Nathanael R. , Chiao Elizabeth Yu , Rojas Hernandez Cristhiam , Kroll Michael H. , Merriman Kelly W. , Flowers Christopher R.
Published: April 2023

Venous thromboembolism (VTE) is a significant complication for cancer patients undergoing systemic therapy. We performed an independent external validation for a recently derived and validated a novel electronic health record (EHR) VTE risk score in a comprehensive cancer center. Adult patients with incident cancer diagnoses were identified from MD Anderson Cancer Center Tumor Registry 1/2017–1/2021. Baseline covariates extracted at the time of first‐line systemic therapy included demographics, cancer site/histology, stage, treatment, complete blood count, body mass index, recent prolonged hospitalization, and history of VTE or paralysis. VTE was ascertained using an institution‐specific natural language processing radiology algorithm (positive predictive value of 94.8%). The median follow‐up for 21 142 cancer patients was 8.1 months. There were 1067 (5.7%) VTE within 6 months after systemic therapy. The distribution of the novel score for 0‐, 1, 2, 3, 4, 5+ was 5661, 3558, 3462, 3489, 2918, and 2054; while the corresponding 6‐month VTE incidence was 1.3%, 3.1%, 5.4%, 7.3%, 9.3%, and 13.8%, respectively (c statistic 0.71 [95% CI 0.69–0.72] with excellent calibration). In comparison, the Khorana score had a c statistic of 0.64 [95% CI 0.62–0.65]. The two risk scores had 80% concordance; the novel score reclassified 20% of Khorana score (3530 low‐to‐high with 9.0% VTE; 734 high‐to‐low with 3.4% VTE) and led to a 25% increment in VTEs captured in the high‐risk group. In conclusion, the novel score demonstrated consistent discrimination and calibration across cohorts with heterogenous demographics. It could become a new standard to select high‐risk populations for clinical trials and VTE monitoring.
Elution von intakten Proteoformen von magnetischen Partikeln kombiniert mit digitaler Mikrofluidik für die quantitative Top‐down‐Nanoproteomik von einzelnen C. elegans‐Nematoden
Authors: Leipert Jan , Kaulich Philipp T. , Steinbach Max K. , Steer Britta , Winkels Konrad , Blurton Christine , Leippe Matthias , Tholey Andreas
Published: April 2023

Während die meisten Ansätze zur Analyse von geringen Probemengen durch Nanoproteomik auf der bottom‐up‐Strategie basieren, sind top‐down‐Ansätze zur Charakterisierung von Proteoformen nach wie vor unterrepräsentiert. An Proteomen von Säugerzellen haben wir eine einfache Probenvorbereitungsmethode etabliert, welche auf Proteinaggregation an magnetischen Partikeln und anschließender Elution intakter Proteoformen durch 40 %ige Ameisensäure basiert. Die Implementierung der Methode auf einer Plattform für digitale Mikrofluidik ermöglichte die sensitive Analyse von einzelnen Individuen des Nematoden Caenorhabditis elegans. Die Anzahl identifizierter Proteoformen konnte dabei im Vergleich zu herkömmlicher Probenvorbereitung in einem Reaktionsgefäß um 46 % erhöht werden. Ferner erlaubte die markierungsfreie (label‐free) Quantifizierung von Proteomen einzelner Nematoden, welche unter verschiedenen Bedingungen kultiviert wurden, Änderungen der Abundanz von Proteoformen zu erkennen, welche in bottom‐up‐Experimenten nicht festgestellt wurden. Die hier präsentierte Methode wird die Proteoform‐zentrische Analytik in Proben mit limitierter Verfügbarkeit vereinfachen.
Catalytic SNAr Hexafluoroisopropoxylation of Aryl Chlorides and Bromides
Authors: Su Jiang , Chen Kai , Kang Qi‐Kai , Shi Hang
Published: April 2023

Fluoroalkyl aryl ethers are valuable structural motifs in pharmaceuticals because compounds with these motifs are more metabolically stable and more lipophilic than their nonfluorinated analogues. However, hexafluoroisopropyl aryl ethers have not been extensively studied, presumably because of the lack of efficient synthetic methods. Herein, we describe a rhodium‐catalyzed nucleophilic aromatic substitution of aryl chlorides or bromides, which act as the limiting reagents, with weakly nucleophilic hexafluoro‐2‐propanol under mild reaction conditions. This method provides diverse hexafluoroisopropyl aryl ethers. We demonstrated the generality of this method by carrying out reactions of a large array of unactivated aryl halides, and we found that the success of the reactions relied on arene activation by means of η6‐coordination.
Low‐Cost Hydroxyacid Potassium Synergists as an Efficient In Situ Defect Passivator for High Performance Tin‐Oxide‐Based Perovskite Solar Cells
Authors: Dong Wei , Zhu Chenpu , Bai Cong , Ma Yue , Lv Linfeng , Zhao Juan , Huang Fuzhi , Cheng Yi‐Bing , Zhong Jie
Published: April 2023

Perovskite solar cells (PSCs) based on SnO2 electron transport layers have attracted extensive research due to their compelling photovoltaic performance. Herein, we presented an in situ passivation of SnO2 with low‐cost hydroxyacid potassium synergist during deposition to optimize the interface carrier extraction and transport for high power conversion efficiency (PCE) and stabilities of PSCs. The orbital overlap of the carboxyl oxygen with the Sn atom alongwith the homogenous nano‐particle deposition effectively suppresses the interfacial defects and releases the internal residual strains in the perovskite. Accordingly, a PCE of 24.91 % with a fill factor (FF) up to 0.852 is obtained for in situ passivated devices, which is one of the highest values for SnO2‐based PSCs. Moreover, the unencapsulated device maintained 80 % of its initial PCE at 80 °C over 600 h, 100 % PCE at ambient conditions for 1300 h, and 98 % after one week maximum power point tracking (MPPT) under continuous AM1.5G illumination.
Enhancing the thermoplastic behavior and mechanical performance of recycledHDPE/CaCO3composites using oxidized polyethylene
Authors: Ghosh Arun
Published: April 2023

There is a growing interest in sustainable materials based on recycled or natural feedstocks for the circular economy. Ideally, thermoplastic materials are anticipated to show appropriate melt‐flow behavior for thermo‐mechanical recycling, good melt stability, and mechanical performance. Thermoplastic polyolefins such as polyethylenes are used as single‐use packaging materials and generate environmental concerns. This article reports the melt‐processing and characterization of composite materials based on recycled high‐density polyethylene (rHDPE) and naturally abundant calcium carbonate (CaCO3) mineral at various mass ratios such as 70/30, 50/50, and 30/70. Oxidized polyethylene (OPE) is used as an additive, with 20 wt% replacement of rHDPE, to improve the materials' mechanical performance and thermoplastic behavior. Various characteristics such as tensile, viscoelastic, melt‐flow, phase morphology, and thermomechanical recyclability of the materials are analyzed. It reveals that composites with high CaCO3content compatibilized with OPE show improved tensile strength and modulus. For example, the composite based on 10/70/20 (wt%) of rHDPE/CaCO3/OPE shows an average tensile strength of 27.4 MPa and Young's modulus of 4.5 GPa, in contrast to the rHDPE sample, which shows an average tensile strength of 12.4 MPa and Young's modulus of 967 MPa. Notably, adding OPE decreases the melt‐viscosity of the rHDPE/CaCO3materials, thus improving the composites' melt‐flow and thermoplastic behavior. This study indicates the possibility of developing natural CaCO3‐rich polymer composites with thermoplastic behavior for real‐life applications with superior mechanical and melt‐flow properties suitable for thermomechanical recycling.
Introduction to artificial intelligence and deep learning using interactive electronic programming notebooks
Authors: Menke Janosch , Homberg Samuel , Koch Oliver
Published: April 2023

Artificial intelligence (AI), or deep learning (DL), approaches have already found their way into our everyday lives. Furthermore, these methods are a central part of research in the life and natural sciences and have been applied in the form of machine learning for decades. In pharmaceutical and medicinal chemistry, and in computer‐aided drug discovery, current developments are also changing the way drugs are developed. It is essential to familiarize students with AI methods already during their studies and prepare them for future tasks and challenges. We developed a set of interactive learning materials based on cheminformatics examples that can be used to establish such introductory AI courses in the life and natural sciences. These interactive notebooks are easily accessible without the need for installation, and no prior programming knowledge is required. Through these notebooks, students can easily study how AI/DL works and how these methods can be applied. This knowledge will foster a general competence when interacting with and evaluating future DL applications later in their career. The materials are freely available and publicly accessible through a GitHub repository in German and English.
Alteration in social interaction and tactile discrimination of juvenile autistic‐like rats following tactile stimulation and whisker deprivation
Authors: Ahmadi Bi Bi Marzieh , Afarinesh Mohammad Reza , Jafaripour Leila , Sheibani Vahid
Published: April 2023

Introduction

Autism spectrum disorder is a developmental disorder that can affect sensory‐motor behaviors in the valproic acid (Val) rodent model of autism. Although whisker deprivation (WD) induces plastic changes in the cortical neurons, tactile stimulation (TS) during the neonatal period may reverse it. Here, we investigate the interaction effects of TS and WD on behavioral and histologic features of barrel cortex neurons in juvenile Val‐treated.

Methods

Control (CTL, CTL–TS, CTL–WD, and CTL–TS–WD groups) and Val‐treated (Val, Val–TS, Val–WD, and Val–TS–WD groups) rats of both sexes were subjected to behavioral tests of social interaction, and novel texture recognition, and Nissl staining. The TS groups were exposed to sensory stimulation for 15 min, three times/day; moreover, all whiskers in the WD groups were trimmed every other day from postnatal days 1 to 21.

Results

Both prenatal valproic acid administration and postnatal WD decreased the rats’ performance percentage of the Val and CTL–WD groups of both sexes compared with the CTL groups in the social interaction and texture discrimination tests. Following TS, the performance of the Val–TS–WD group increased significantly compared to the Val group (p < .05), whereas the performance of the CTL–TS–WD group rescued to the CTL group. Nissl staining results also revealed the neuron degeneration percentage in the barrel field area of the Val and CTL–WD groups was increased significantly (p < .05) compared with the CTL group. In this regard, TS decreased the neuron degeneration percentage of the Val–TS–WD and the CTL–TS–WD groups, compared with the CTL group, significantly (p < .05).

Conclusion

TS in juvenile male and female rats can act as a modulator and compensate for the behavioral and histological consequences of WD and prenatal valproic acid exposure.
Observation is an important leadership skill
Authors: Hodges Dawn Z.
Published: April 2023

A few months ago, my siblings and I agreed it was necessary to place my mother in a skilled nursing facility. It's something you swear you'll never do, but at 91, with congestive heart failure and progressing vascular dementia, it was the best decision for everyone.
Heed notes of caution for leadership coaching
Authors: Denzine Gypsy M.
Published: April 2023

Before you dive into executive or leadership coaching, heed the following words of caution:
Caustic esophageal stenosis: A case report of endoscopic dilatation with nasogastric tubes
Authors: Ogei Esau , Kakooza Jackson , Lewis Catherine R.
Published: April 2023

The management of the esophageal strictures that may result from caustic ingestion has evolved over time, from surgical to endoscopic management. Dilation with nasogastric tubes may be a valuable alternative in places with limited resources.
A case of persistent hepatitis E virus infection in a young adult with no medical history
Authors: Shionoya Kento , Kako Makoto
Published: April 2023

Most patients with hepatitis E virus (HEV) infection are asymptomatic and improve naturally without any treatment, but even non‐immunocompromised individuals may develop persistent HEV infections and should be monitored regularly for the onset.
Adjustment of the Single Atom/Nanoparticle Ratio in Pd/CNT Catalysts for Phenylacetylene Selective Hydrogenation
Authors: Audevard Jérémy , Navarro‐Ruiz Javier , Bernardin Vincent , Tison Yann , Corrias Anna , Del Rosal Iker , Favre‐Réguillon Alain , Philippe Régis , Gerber Iann C. , Serp Philippe
Published: April 2023

Pd/C catalysts are widely used for hydrogenation reactions in the chemical industry. One of the reasons for their high activity is the ability of Pd nanoparticles (PdNP) to dissociate H2 and promote H‐spillover. Nevertheless, for selective hydrogenation unpromoted Pd/C catalysts show disappointing results. The use of supported Pd single atom (PdSA) catalysts permits to achieve high selectivity. However, PdSA show low activity because they have difficulty in activating H2. A cooperative catalysis between PdNP and PdSA operates for the hydrogenation of alkenes thanks to the H‐spillover, which makes it possible to obtain active isolated PdSA−H species. Here, we present experimental and computational results obtained for phenylacetylene hydrogenation on Pd/CNT catalysts showing different PdSA/PdNP ratios. Tuning this ratio allows doubling the activity while reaching high selectivity to styrene at high conversion. DFT calculations suggest that the first coordination sphere of PdSA has a pronounced effect on their reactivity.
Effect of Flexible Chain Length of Graphene‐Supported Palladium Complex Catalyst on Suzuki‐Miyaura Coupling Activity
Authors: Yang Wenqing , Feng Huiyi , Tang Fei , Li Shihao , Li Xiao‐Xuan , Feng Yi‐Si
Published: April 2023

Three series of quasi‐homogeneous palladium catalysts (rGO‐L3‐nC‐Pd, n=4, 6, 8) for Suzuki‐Miyaura (S−M) coupling reactions were prepared by grafting organic palladium complexes with flexible chains of different lengths onto the surface of reduced graphene oxide (rGO) by covalent bonds. The Raman, FTIR, TGA, ICP‐MS, SEM and BET N2adsorption techniques were employed to characterize the catalysts. The three rGO‐L3‐nC‐Pd catalysts were used in various S−M coupling reactions. At room temperature (RT), in H2O/EtOH mixed solvents, they showed excellent catalytic activity and recyclability for various aromatic substrates with different substituents or substituent positions. The results indicated that the catalytic activities of rGO‐L3‐nC‐Pd were closely related to the length of the flexible chain of the organic palladium complex bonded to the surface of rGO, that is, the longer the length of the flexible chain, the greater the activity of the catalyst. The order of catalytic activity is rGO‐L3‐8C‐Pd>rGO‐L3‐6C‐Pd>rGO‐L3‐4C‐Pd. This activity sequence did not change with different solvents, bases and substrates, even if the catalyst was recycled ten times. Our results may provide a new idea for the design of quasi‐homogeneous catalysts.
Recent Advances in Perovskite Oxides Electrocatalysts: Ordered Perovskites, Cations Segregation and Exsolution
Authors: Fu Changjing J. , Ma Qiang , Gao Limin , Li Shuang
Published: April 2023

Perovskite oxides have been widely confirmed as a promising alternative to precious metals as catalysts for a wide range of environmental protection, energy storage, and conversion devices for their prominent intrinsic electrocatalytic activity, flexible structure, low cost, and easy synthesis. Since its discovery in 1839, perovskite oxide has been the subject of a considerable amount of systematic research in several exploring aspects (e. g., materials synthesis, component regulation, and catalytic properties). The above‐mentioned findings have been extensively reviewed and consolidated in numerous publications. The heterogeneous catalytic performance of perovskite oxides has been significantly affected by their surface composition, electronic structure, and defect chemistry. This study places a focus on the crystal structure and structure regulation of ordered perovskite oxides. Moreover, the recent research progress in areas (e. g., perovskite surface element segregation, law of exsolution, and the mechanism of exsolution) is systematically reviewed. Furthermore, this study highlights potential future directions for the development of perovskite oxides.
Revisit to Grain Boundary Effect in Pt Nanocrystals toward the Oxygen Electroreduction Reaction
Authors: Kabiraz Mrinal Kanti , Choi Sang‐Il
Published: April 2023

The effect of catalytic surface defects in the oxygen reduction reaction (ORR) has been extensively studied to enhance the performance of proton‐exchange‐membrane fuel cells. Platinum (Pt)‐based nanocatalysts have been used to overcome the poor performance of ORR, and Sabatier‐type activity plots have been used to identify the optimal adsorption properties for ORR intermediates on the catalytic surface. Grain boundaries (GBs) within the nanostructures have been identified as the optimal active sites for ORR due to their reasonable coordination number and high oxygen residence time. However, oxidation of Pt atoms exposed at GB sites and leaching of non‐noble metals from bimetallic Pt alloys have been identified as the “Achilles Heel” of GB‐containing nanocatalysts. In this concept, we revisit the effect of GBs on nanocatalysts, summarize the mechanism of GBs towards ORR, and suggest outlooks for improving ORR for future design of nanocatalysts.
Steric Effects on the Chelation of Mn2+and Zn2+by Hexadentate Polyimidazole Ligands: Modeling Metal Binding by Calprotectin Site 2
Authors: Gaynor Ryan B. , McIntyre Baylee N. , Lindsey Shelby L. , Clavo Kaylee A. , Shy William E. , Mees David E. , Mu Ge , Donnadieu Bruno , Creutz Sidney E.
Published: April 2023

Recently, there has been increasing interest in the design of ligands that bind Mn2+with high affinity and selectivity, but this remains a difficult challenge. It has been proposed that the cavity size of the binding pocket is a critical factor in most synthetic and biological examples of selective Mn2+binding. Here, we use a bioinspired approach adapted from the hexahistidine binding site of the manganese‐sequestering protein calprotectin to systematically study the effect of cavity size on Mn2+and Zn2+binding. We have designed a hexadentate, trisimidazole ligand whose cavity size can be tuned through peripheral modification of the steric bulk of the imidazole substituents. Conformational dynamics and redox potentials of the complexes are dependent on ligand steric bulk. Stability constants are consistent with the hypothesis that larger ligand cavities are relatively favorable for Mn2+over Zn2+, but this effect alone may not be sufficient to achieve Mn2+selectivity.
Functionalized Cyclopentenones with Low Electrophilic Character as Anticancer Agents
Authors: Andrade Késsia H. S. , Coelho Jaime A. S. , Frade Raquel , Madureira Ana M. , Nunes João P. M. , Caddick Stephen , Gomes Rafael F. A. , Afonso Carlos A. M.
Published: April 2023

In this study were synthesized non‐Michael acceptor cyclopentenones (CP) from biomass derivative furfural as anticancer agents. Cyclic enones, both from natural sources and synthetic analogues, have been described as cytotoxic agents. Most of these agents were unsuccessful in becoming valuable therapeutic agents due to toxicity problems derived from unselective critical biomacromolecule alkylation. This may be caused by Michael addition to the enone system. Ab initio studies revealed that 2,4‐substituted CPs are less prone to Michael additions, and as such were tested three families of those derivatives. We prepare the new CPs from furfural through a tandem furan ring opening/Nazarov electrocyclization and further functionalization. Experimentally the 2,4‐substituted CPs exhibited no reactivity towards sulphur nucleophiles, while maintaining cytotoxicity against HT‐29, MCF‐7, NCI‐H460, HCT‐116 and MDA‐MB 231 cells lines. Moreover, the selected CP are non‐toxic against healthy HEK 293T cell lines and present proper calculated drug‐like properties.