bluuebunny/crossref_metadata_2025_split huggingface dataset:
Thickness determination of laminate core layers from microscopy images
Authors: Hartmann Stefan , Dileep Pranav Kumar , Harhash Mohamed , Palkowski Heinz 
Published: April 2022

AbstractIn sandwich laminates made of metal–polymer–metal (MPM) layers under forming conditions, the thickness changes along the thin‐layered specimens are of particular interest. To measure this distribution, it is common to take microscopic images and determine manually the thicknesses at particular discrete points. We compare and provide several methods determining the thickness distribution from microscopic images. First, an interpolation scheme is chosen to obtain a continuous function of the interfaces between the layers instead of the discrete pixel data. Afterwards, the methods—ruled surface approach, orthogonal projection, embedded circle scheme, and a dull but simple method—are applied and compared with each other. For very smooth data, most of the schemes show equivalent results. However, the “brute force”—called the dull approach—turns out to be the most robust scheme, particularly, if noisy data is studied. The Gaussian error propagation concept is applied to study the uncertainties resulting from noisy pixel data. The schemes are adapted to finite element simulation results as well so that a direct comparison of experimental and numerical data would be possible.
A review of the mutagenic potential of N‐ethyl‐N‐nitrosourea (ENU) to induce hematological malignancies
Authors: Nath Priyatosh , Maiti Debasish 
Published: April 2022

AbstractThis review is intended to summarize the existing literature on the mutagenicity of N‐ethyl‐N‐nitrosourea (ENU) in inducing hematological malignancies, including acute myeloid leukemia (AML) in mice. Blood or hematological malignancies are the most common malignant disorders seen in people of all age groups. Driven by a number of genetic alterations, leukemia rule out the normal proliferation and differentiation of hematopoietic stem cells (HSCs) and their progenitors in the bone marrow (BM) and severely affects blood functions. Out of all hematological malignancies, AML is the most aggressive type, with a high incidence and mortality rate. AML is found as either de novo or secondary therapeutic AML (t‐AML). t‐AML is a serious adverse consequence of alkylator chemotherapy to the cancer patient and alone constitutes about 10%−20% of all reported AML cases. Cancer patients who received alkylator chemotherapy are at an elevated risk of developing t‐AML. ENU has a long history of use as a potent carcinogen that induces blood malignancies in mice and rats that are pathologically similar to human AML and t‐AML. ENU, once entered into the body, circulates all over the body tissues and reaches BM. It creates an overall state of suppression within the BM by damaging the marrow cells, alkylating the DNA, and forming DNA adducts within the early and late hematopoietic stem and progenitor cells. The BM holds a weak DNA repair mechanism due to low alkyltransferase, and poly [ADP‐ribose] polymerase (PARP) enzyme content often fails to obliterate those adducts, acting as a catalyst to bring genetic abnormalities, including point gene mutations as well as chromosomal alterations, for example, translocation and inversion. Taking advantage of ENU‐induced immune‐suppressed state and weak immune surveillance, these mutations remain viable and slowly give rise to transformed HSCs. This review also highlights the carcinogenic nature of ENU and the complex relation between the ENU's overall toxicity in the induction of hematological malignancies.
The Pfizer Crystal Structure Database: An essential tool for structure‐based design at Pfizer
Authors: Gehlhaar Daniel K. , Luty Brock A. , Cheung Philip P. , Litman Andy H. , Owen Robert M. , Rose Peter W. 
Published: April 2022

AbstractPfizer's Crystal Structure Database (CSDB) is a key enabling technology that allows scientists on structure‐based projects rapid access to Pfizer's vast library of in‐house crystal structures, as well as a significant number of structures imported from the Protein Data Bank. In addition to capturing basic information such as the asymmetric unit coordinates, reflection data, and the like, CSDB employs a variety of automated methods to first ensure a standard level of annotations and error checking, and then to add significant value for design teams by processing the structures through a sequence of algorithms that prepares the structures for use in modeling. The structures are made available, both as the original asymmetric unit as submitted, as well as the final prepared structures, through REST‐based web services that are consumed by several client desktop applications. The structures can be searched by keyword, sequence, submission date, ligand substructure and similarity search, and other common queries.
Electrolysis of glycerol to value‐added chemicals in alkaline media
Authors: Shubair Asma , Houache Mohamed SE , Mousavi M S Shayan , Botton Gianluigi A , Baranova Elena A. 
Published: April 2022

AbstractBACKGROUNDGlycerol, a by‐product of biodiesel production, is produced in large quantities, exceeding its demand. The saturation of glycerol resulted in a sharp reduction in its market value and the surplus waste may pose a risk to the environment. By means of electrochemical technologies, glycerol could be oxidized into value‐added products such as glycerate, tartronate and lactate. In the present work, carbon‐supported NiBi catalysts with different atomic ratios (NixBi1−x/C, wherex = 100, 95, 90 and 50 at%) were fabricated and utilized in a 25 cm2 electrolysis cell.RESULTSThe as‐fabricated catalysts were characterized and analyzed by various physicochemical and electrochemical characterizations. Using a three‐electrode electrochemical cell, Ni95Bi5/C showed the highest current density of 104 mA cm−2, with an onset potential of 1.32 V versus a reversible hydrogen electrode. Long‐term chronoamperometry was performed in a glycerol electrolysis cell accompanied by the product analysis using high‐performance liquid chromatography. It was found that Ni95Bi5/C had higher selectivity to glycerate C3 product compared to Ni/C. Additionally, optimizing experimental conditions (applied potential, residence time and temperature) to achieve higher selectivity to C3 products was thoroughly studied. The selectivity to C3 value‐added products was enhanced by adjusting the operating conditions.CONCLUSIONSmall addition of bismuth to Ni/C enhanced both catalytic activity and selectivity to C3 products. The main products formed on NixBi1−x/C were formate and glycerate, while the secondary products were glycolate, tartronate, oxalate and lactate. By running electrolysis under optimal conditions, the selectivity to C3 products was significantly enhanced. © 2022 Society of Chemical Industry (SCI).
Comprehensive determination of the processing level of rhizome of Polygonatum sibiricum by macroscopic, micromorphological, and microscopic characterizations
Authors: Cheng Xile , Ji Hongyuan , Cheng Cheng , Sun Yongfang , Cheng Haitao , Wang Dongmei , Pan Yingni , Liu Xiaoqiu 
Published: April 2022

AbstractThe rhizome of Polygonatum sibiricum Red. (PR, Huangjing in Chinese) has served as traditional medicine and foodstuff in China for over 2000 years. However, due to its irritating effect on the throat, Huangjing must be processed before clinical use. People have been exploring to determine the processing level of traditional Chinese medicine in an accurate tool. The evaluation of PR processing levels based on macroscopic and microscopic characteristics has not yet been performed. This study aimed to provide a convenient method to determine the level of PR processing by monitoring the changes in color and crystal inclusion. According to the Chinese Pharmacopeia (2020 edition), macroscopic, micromorphological, and microscopic observations were performed with a polarized light microscope. Color quantization based on the CIE L*a*b* color system using a CM‐2300d colorimeter. Color parameters h°, L*, and ΔE* had a significant influence on the differentiation ability. The inner transverse section of PR samples gradually turned into moist black with specular luster, which was consistent with the traditional identification of “brightness like oil and color like black lacquer.” The change rate of the needle crystal morphology increased with the processing level, and the change rate of the needle crystal of the fifth product was over 90%. Combined with the correlation analysis, needle‐like crystals were related to color parameters and could be used as an alternative marker to discriminate PR samples from different processing levels. The results confirmed the potential applicability of macroscopic and microscopic features for the classification of PR samples with different processing levels.Research Highlights
Color parameters h°, L*, and ΔE* had a significant influence on the differentiation ability.
Micromorphological results were consistent with the traditional identification.
High correlations were found between color parameters and needle‐like crystals.
An international multicenter propensity‐score matched and coarsened‐exact matched analysis comparing robotic versus laparoscopic partial liver resections of the anterolateral segments
Authors: Kadam Prashant , Sutcliffe Robert P , Scatton Olivier , Sucandy Iswanto , Kingham T. Peter , Liu Rong , Choi Gi Hong , Syn Nicholas L. , Gastaca Mikel , Choi Sung‐Hoon , Chiow Adrian K. H. , Marino Marco V. , Efanov Mikhail , Lee Jae‐Hoon , Chong Charing C. , Tang Chung‐Ngai , Cheung Tan‐To , Pratschke Johann , Wang Xiaoying , Campos Ricardo Robless , Ivanecz Arpad , Park James O. , Rotellar Fernando , Fuks David , D'Hondt Mathieu , Han Ho‐Seong , Troisi Roberto I. , Goh Brian K. P. ,   International Robotic and Laparoscopic Liver Resection Study Group Investigators
Published: April 2022

AbstractBackgroundRobotic liver resections (RLR) may have the ability to address some of the drawbacks of laparoscopic liver resections (LLR) but few studies have done a head‐to‐head comparison of the outcomes after anterolateral segment resections by the two techniques.MethodsA retrospective study was conducted of 3202 patients who underwent minimally invasive LR of the anterolateral liver segments at 26 international centres from 2005 to 2020. Two thousand six hundred and six cases met study criteria of which there were 358 RLR and 1868 LLR cases. Perioperative outcomes were compared between the two groups using a 1:3 Propensity Score Matched (PSM) and 1:1 Coarsened Exact Matched (CEM) analysis.ResultsPatients matched after 1:3 PSM (261 RLR vs 783 LLR) and 1:1 CEM (296 RLR vs 296 LLR) revealed no significant differences in length of stay, readmission rates, morbidity, mortality, and involvement of or close oncological margins. RLR surgeries were associated with significantly less blood loss (50 mL vs 100 ml, P < .001) and lower rates of open conversion on both PSM (1.5% vs 6.8%, P = .003) and CEM (1.4% vs 6.4%, P = .004) compared to LLR. Though PSM analysis showed RLR to have a longer operating time than LLR (170 minutes vs 160 minutes, P = .036), this difference proved to be insignificant on CEM (167 minutes vs 163 minutes, P = .575).ConclusionThis multicentre international combined PSM and CEM study showed that both RLR and LLR have equivalent perioperative outcomes when performed in selected patients at high‐volume centres. The robotic approach was associated with significantly lower blood loss and allowed more surgeries to be completed in a minimally invasive fashion.
Activating transcription factor 2 promotes the progression of hepatocellular carcinoma by inducing the activation of the WHSC1‐mediated TOP2A/PI3K/AKT axis
Authors: Bao Zhong‐Ming , Yao Dan , Qian Xu , Zhang Hua‐Guo , Yang Ming , Guo Yun‐Hu , Qin Lei 
Published: April 2022

AbstractActivating transcription factor 2 (ATF2) is a tumor driver gene implicated in several human malignancies. This study aimed to determine the roles of ATF2 and its related molecules in the tumorigenesis of hepatocellular carcinoma (HCC). According to the Pan‐cancer bioinformatics system, ATF2 is highly expressed in HCC. An increase in the expression of ATF2 was identified in clinically collected tumor tissues and procured HCC cells. The silencing of ATF2 reduced the viability, colony formation, invasion, and death resistance of HepG2 and SNU‐398 cells in vitro. ATF2 promoted the transcription of Wolf‐Hirschhorn syndrome candidate 1 (WHSC1) by binding to its promoter. WHSC1 further increased the expression of DNA topoisomerase II alpha (TOP2A) in HCC by inducing the dimethylation of histone H3 lysine 36 (H3K36me2) in the TOP2A promoter region. TOP2A activated the oncogenic PI3K/AKT signaling pathway. Further overexpression of WHSC1 activated the TOP2A/PI3K/AKT axis and restored the malignant behaviors of HCC cells suppressed by ATF2 silencing in vitro. In summary, this study demonstrated that, depending on WHSC1, ATF2 can activate the TOP2A/PI3K/AKT signaling cascade to promote the tumorigenesis of HCC. ATF2, WHSC1, and TOP2A may serve as potential targets in managing HCC.
Associations of emotion recognition, loneliness, and social functioning in euthymic patients with bipolar disorder
Authors: Lee Chia Ning , Huang Yu‐Lien , Chang Hui Hua , Kuo Che Yu , Lu Tsung‐Hua , Hsieh Yi‐Ting , Chang Wei Hung , Yang Yen Kuang , Chen Po See , Tseng Huai‐Hsuan 
Published: April 2022

AbstractEmotion recognition deficit is related to impaired community functioning. Loneliness is also associated with impaired social performance. However, the way in which emotion recognition and loneliness may contribute to social functioning remains unclear in euthymic patients with bipolar disorder. We aimed to examine emotion recognition ability in Han Chinese euBD patients relative to healthy controls (HCs) and to investigate the associations between emotion recognition, loneliness, and social functioning. Thirty‐nine HCs and 46 euthymic BD patients completed an emotion recognition task and nonsocial cognitive measures related to executive function and attention. The UCLA loneliness scale and Social Performance Scale were administered to evaluate psychological loneliness and social functioning, respectively. We observed lower emotion recognition accuracy, higher loneliness, and poorer social functioning in the BD patients after adjustment for demographic data. Loneliness was negatively associated with global social functioning in both the BD and HC groups. Higher loneliness and lower emotion recognition accuracy were associated with poorer social functioning in euthymic BD in different subdomains. Our study confirmed a subtle impairment of emotion recognition ability in euthymic BD. Loneliness impacts globally on social functioning, while emotion recognition ability may affect specific subdomains of social functioning in euthymic BD. Alleviation of loneliness and enhancement of social cognition might improve social functioning in BD patients.
Predictable shifts in diversity and ecosystem function in phytoplankton communities along coastal salinity continua
Authors: Olli Kalle , Tamminen Timo , Ptacnik Robert 
Published: April 2022

AbstractSalinity is a major environmental predictor of phytoplankton species richness and composition. We hypothesize that the variation in phytoplankton richness along coastal salinity gradients is reflected in essential ecosystem functions like resource use efficiency (RUE)—the proportion of limiting resource that is converted into biomass. To test the hypothesis, we analyzed time series of phytoplankton and environmental variables from the Chesapeake Bay and the Baltic Sea. We analyzed the relationship among salinity, diversity, and RUE in bivariate and interaction association, and in structural equation model (SEM)—a form of path analysis to resolve multivariate relationships among interrelated variables. We concluded that the intrusion of marine water will lead to rapid change in species diversity on the fresh side. Despite diversity drop, individual community functions, like RUE, remain relatively resilient, reflecting functional redundancy. We propose that the salinity gradient also reflects trophic complexity, allowing stable resource use at reduced diversity.
Facile Preparation of Cost‐Effective Triphenylamine‐Based Nanoporous Organic Polymers for CO2, I2, and Organic Solvents Capture
Authors: Yan Jun , Guo Yide , Xie Siyu , Wang Qilin , Leng Zesong , Li Dan , Qi Kangru , Sun Haiyu 
Published: April 2022

AbstractSeeking cost‐effective construction of nanoporous organic polymers for CO2 and I2 capture and organic solvents adsorption remains challenging. Two triphenylamine‐based nanoporous organic polymers, ANOP‐1 and ANOP‐2, have been prepared successfully by Friedel–Crafts (F–C) hydroxyalkylation from low‐cost triphenylamine (TPA) with commercial terephthalaldehyde and isophthalaldehyde, respectively. The effect of isomers of phenyl dialdehydes on the structure of porous architecture is investigated. The as‐prepared ANOPs exhibit a moderate uptake of CO2, I2, and organic solvents because of the electron‐rich TPA unit and nanometer‐scale pore size of <2 nm. These findings demonstrate that F–C hydroxyalkylation is a cost‐effective strategy for producing large amounts of triphenylamine‐enriched, high specific BET surface area materials to develop commercial organic materials for industrial use.
Epidermis‐Like High Performance Wearable Strain Sensor for Full‐Range Monitoring of the Human Activities
Authors: Madhavan R. 
Published: April 2022

AbstractStretchable strain sensors with outstanding performance are in critical demand with substantial progress in wearable electronic systems. In this work, a graphite conductive network‐based active sensor material encapsulated within Ecoflex (sandwich structured Ecoflex/graphite/Ecoflex) is employed for strain and wearable monitoring applications. The typical active sensor material is successfully deposited onto the skin‐like Ecoflex stretchable supporting material utilizing a spray coating technique to obtain a highly conductive brittle graphite nanoflake film. As a result, the Ecoflex/graphite/Ecoflex sandwich structured strain sensors exhibit high performance with a large strain sensitivity. Owing to the brittle–stretchable conductive network, the spray‐coated strain sensor exhibited high gauge factors of 132 and 32 in the 0–20% and 20–40% strain ranges, respectively. Moreover, this strain sensor demonstrated a quick response speed (150 ms), prominent linearity (R2 > 0.99 in the strain range of 5–20%), and high durability (>1000 stretch–release cycles at a large‐scale strain of 30%) making it attractive for monitoring entire‐range of human bodily motions including facial expressions (frowning, eye blinking, and cheek movement), vocal cord vibrations, and human articular joint motions (bending process of a finger, wrist, elbow, and knee ), thereby indicating enormous application prospects in healthcare devices, intelligent robotics, and human–computer interfaces.
Investigation of the Potential of Bile Acid Methyl Esters as Inhibitors of Aldo‐keto Reductase 1C2: Insight from Molecular Docking, Virtual Screening, Experimental Assays and Molecular Dynamics
Authors: Marinović Maja A. , Petri Edward T. , Grbović Ljubica M. , Vasiljević Bojana R. , Jovanović‐Šanta Suzana S. , Bekić Sofija S. , Ćelić Andjelka S. 
Published: April 2022

AbstractHuman aldo‐keto reductase 1C isoforms (AKR1C1‐C4) catalyze reduction of endogenous and exogenous compounds, including therapeutic drugs, and are associated with chemotherapy resistance. AKR1C2 is involved in metastatic processes and is a target for the treatment of various cancers. Here we used molecular docking to explore the potential of a series of eleven bile acid methyl esters as AKR1C2 inhibitors. Autodock 4.2 ranked 10 of the 11 test compounds above a decoy set generated based on ursodeoxycholic acid, a known AKR1C2 inhibitor, while 5 of these 10 ranked above 94 % of decoys in Autodock Vina. Seven inactives reported in the literature not to inhibit AKR1C2 ranked below the decoy threshold: 5 of these are specific inhibitors of AKR1C3, a related isoform. Using the same parameters, Autodock Vina identified steroidal analogs of AKR1C substrates, bile acids, and AKR1C inhibitors in the top 5 % of a virtual screen of a natural product library. In experimental assays, 6 out of 11 of the tested bile acid methyl esters inhibited >50 % of AKR1C2 activity, while 2 compounds were strong AKR1C3 inhibitors. Potential off‐target interactions with the glucocorticoid receptor were measured using a yeast‐based fluorescence assay, where results suggest that the methyl ester could interfere with binding. The top ranking compound based on docking and experimental results showed dose‐dependent inhibition of AKR1C2 with an IC50 of ∼3.6 μM. Molecular dynamics simulations (20 ns) were used to explore potential interactions between a bile acid methyl ester and residues in the AKR1C2 active site. Our molecular docking results identify AKR1C2 as a target for bile acid methyl esters, which combined with virtual screening results could provide new directions for researchers interested in synthesis of AKR1C inhibitors.
DeepBBBP: High Accuracy Blood‐brain‐barrier Permeability Prediction with a Mixed Deep Learning Model
Authors: Cherian Parakkal Sheryl , Datta Riya , Das Dibyendu 
Published: April 2022

AbstractBlood‐brain‐barrier permeability (BBBP) is an important property that is used to establish the drug‐likeness of a molecule, as it establishes whether the molecule can cross the BBB when desired. It also eliminates those molecules which are not supposed to cross the barrier, as doing so would lead to toxicity. BBBP can be measured in vivo, in vitro or in silico. With the advent and subsequent rise of in silico methods for virtual drug screening, quite a bit of work has been done to predict this feature using statistical machine learning (ML) and deep learning (DL) based methods. In this work a mixed DL‐based model, consisting of a Multi‐layer Perceptron (MLP) and Convolutional Neural Network layers, has been paired with Mol2vec. Mol2vec is a convenient and unsupervised machine learning technique which produces high‐dimensional vector representations of molecules and its molecular substructures. These succinct vector representations are utilized as inputs to the mixed DL model that is used for BBBP predictions. Several well‐known benchmarks incorporating BBBP data have been used for supervised training and prediction by our mixed DL model which demonstrates superior results when compared to existing ML and DL techniques used for predicting BBBP.