bluuebunny/crossref_metadata_2025_split huggingface dataset:
Introduction to artificial intelligence and deep learning using interactive electronic programming notebooks
Authors: Menke Janosch , Homberg Samuel , Koch Oliver 
Published: April 2023

AbstractArtificial 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

AbstractIntroductionAutism 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.MethodsControl (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.ResultsBoth 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).ConclusionTS 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.
Caustic esophageal stenosis: A case report of endoscopic dilatation with nasogastric tubes
Authors: Ogei Esau , Kakooza Jackson , Lewis Catherine R. 
Published: April 2023

AbstractThe 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.
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

AbstractPd/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

AbstractThree 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

AbstractPerovskite 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

AbstractThe 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

AbstractRecently, 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

AbstractIn 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.
Engineering a Carboxyl Methyltransferase for the Formation of a Furan‐Based Bioplastic Precursor
Authors: Ward Lucy C. , Goulding Ellie , Rigden Daniel J. , Allan Faye E. , Pellis Alessandro , Hatton Harry , Guebitz Georg M. , Salcedo‐Sora Jesus Enrique , Carnell Andrew J. 
Published: April 2023

AbstractFtpM fromAspergillus fumigatuswas the first carboxyl methyltransferase reported to catalyse the dimethylation of dicarboxylic acids. Here the creation of mutant R166M that can catalyse the quantitative conversion of bio‐derived 2,5‐furandicarboxylic acid (FDCA) to its dimethyl ester (FDME), a bioplastics precursor, was reported. Wild type FtpM gave low conversion due to its reduced catalytic efficiency for the second methylation step. An AlphaFold 2 model revealed a highly electropositive active site, due to the presence of 4 arginine residues, postulated to favour the binding of the dicarboxylic acid over the intermediate monoester. The R166M mutation improved both binding and turnover of the monoester to permit near quantitative conversion to the target dimethyl ester product. The mutant also had improved activity for other diacids and a range of monoacids. R166M was incorporated into 2 multienzyme cascades for the synthesis of the bioplastics precursor FDME from bioderived 5‐hydroxymethylfurfural (HMF) as well as from poly(ethylene furanoate) (PEF) plastic, demonstrating the potential to recycle waste plastic.
Sodium and potassium changes during decongestion with acetazolamide – A pre‐specified analysis from the ADVOR trial
Authors: Dhont Sebastiaan , Martens Pieter , Meekers Evelyne , Dauw Jeroen , Verbrugge Frederik H. , Nijst Petra , ter Maaten Jozine M. , Damman Kevin , Mebazaa Alexandre , Filippatos Gerasimos , Ruschitzka Frank , Tang W.H. Wilson , Dupont Matthias , Mullens Wilfried 
Published: April 2023

AimsAcetazolamide, an inhibitor of proximal tubular sodium reabsorption, leads to more effective decongestion in acute heart failure (AHF). It is unknown whether acetazolamide alters serum sodium and potassium levels on top of loop diuretics and if baseline values modify the treatment effect of acetazolamide.Methods and resultsThis is a pre‐specified sub‐analysis of the ADVOR trial that randomized 519 patients with AHF and volume overload in a 1:1 ratio to intravenous acetazolamide or matching placebo on top of standardized intravenous loop diuretics. Mean potassium and sodium levels at randomization were 4.2 ± 0.6 and 139 ± 4 mmol/L in the acetazolamide arm versus 4.2 ± 0.6 and 140 ± 4 mmol/L in the placebo arm. Hypokalaemia (<3.5 mmol/L) on admission was present in 44 (9%) patients and hyponatraemia (≤135 mmol/L) in 82 (16%) patients. After 3 days of treatment, 44 (17%) patients in the acetazolamide arm and 35 (14%) patients in the placebo arm developed hyponatraemia (p = 0.255). Patients randomized to acetazolamide demonstrated a slight decrease in mean potassium levels during decongestion, which was non‐significant over time (p = 0.053) and had no significant impact on hypokalaemia incidence (p = 0.061). Severe hypokalaemia (<3.0 mmol/L) occurred in only 7 (1%) patients, similarly distributed between the two treatment arms (p = 0.676). Randomization towards acetazolamide improved decongestive response irrespective of baseline serum sodium and potassium levels.ConclusionsAcetazolamide on top of standardized loop diuretic therapy does not lead to clinically important hypokalaemia or hyponatraemia and improves decongestion over the entire range of baseline serum potassium and sodium levels.
Electrochemical determination of nitrate on Ag nanoparticles‐decorated poly (direct blue 15) electrodes
Authors: Doğan Hülya Öztürk , Akbulak Tuğçe , Nadaroğlu Hayrunnisa , Hacımüftüoğlu Ahmet 
Published: April 2023

AbstractIn this study, for the first time, the electro‐polymerization of Direct blue15 (DB15), an azo dye, was carried out on the surface of ITO. Furthermore, the poly(DB15) surface was electrochemically decorated with Ag nanoparticles (AgNPs), and the fabricated AgNPs/PDB15 electrodes were examined as nitrate sensors. Compared to unmodified ITO electrode, the AgNPs/PDB15 electrode had greatly improved electrochemical response to nitrate reduction. The nitrate determination in a linear range from 1.0×10−5 mol L−1 to 2.27×10−3 mol L−1 was performed with a detection limit of 9.66 μM. The synthesized electrode is a promising sensor for the electrochemical detection of nitrate pollutants in water.
A lightweight CP‐ABE scheme in the IEEEP1363 standard with key tracing and verification and its application on the Internet of Vehicles
Authors: Zhao Yang , Li Hao , Liu Zhaozhong , Zhu Guobin 
Published: April 2023

AbstractAutomated vehicle applications are becoming more and more widespread, and the data security of the vehicle network involved is particularly important. Similar to traditional data, the characteristics of autonomous driving data security are mainly confidentiality, integrity, and availability. If data related to autonomous driving is stolen or tampered with, it will directly cause loss of property or life, which is more harmful than traditional data destruction. To address the security issues on the Internet of Vehicles, we propose an encryption (CP‐ABE) scheme which is ciphertext policy attribute‐based and lightweight. And it can provide fine‐grained access control to data on the Internet of Vehicles with less computational overhead on the device itself, making it ideal for the Internet of Vehicles environment. The scheme also supports key traceability to address the user key leakage problem. Experiments show that the proposed system is effective.
Gentiopicroside enhances the protective effect of trimetazidine against myocardial ischemia‐reperfusion injury via the AMPK/NLRP3 inflammasome signaling
Authors: Wang Yu , Sheng Yao , Ji Ningning , Zhang Hui 
Published: April 2023

AbstractMyocardial ischemia‐reperfusion injury (MI/R) leads to the inevitable clinical consequences of myocardial infarction and subsequent heart failure. Trimetazidine (TMZ), an anti‐ischemic agent, exerts protective potential in MI/R but had limited efficacy for some patients. Here we sought to investigate the single and combined application of gentiopicroside (GPS) and TMZ in MI/R. Notably, GPS had little cytotoxicity to cardiomyocytes. GPS attenuated hypoxia/reoxygenation (H/R)‐induced cell death, reactive oxygen species production, lactate dehydrogenase and malondialdehyde releases, and antioxidant stress enzyme superoxide dismutase activity, indicating the protective efficacy of GPS against H/R‐induced oxidative injury. Importantly, GPS enhanced the protective efficacy of TMZ against H/R‐mediated cardiomyocyte injury. Additionally, GPS mitigated the transcription and releases of pro‐inflammatory cytokine interleukin‐6 and tumor necrosis factor‐α in H/R‐treated cardiomyocytes, which were enhanced after co‐treatment with TMZ. Mechanistically, GPS activated the AMP‐activated protein kinase (AMPK) signaling to inhibit H/R‐induced NOD‐like receptor pyrin domain‐containing protein 3 (NLRP3) inflammasome, which was further enhanced after costimulation with TMZ. Importantly, blocking the AMPK signaling reversed the protective roles of GPS and its combination with TMZ in H/R‐induced oxidative insult and inflammation. In vivo, both GPS and TMZ alleviated the abnormal cardiac structure, cardiomyocyte apoptosis, and cardiac dysfunction in MI/R rats, which were further enhanced after administration with GPS and TMZ together. Furthermore, GPS intensified TMZ‐mediated inhibition of oxidative injury, inflammation, and the AMPK/NLRP3 signaling in MI/R rats. Collectively, GPS enhances the protective efficacy of TMZ against MI/R injury through AMPK activation‐mediated inhibition of NLRP3 inflammasome signaling, implying a promising therapeutic agent for the treatment of MI/R.
Shaping ability of Procodile and R6 Reziflow nickel‐titanium reciprocating instruments in curved mesial root canals of mandibular molars: A MicroCT study
Authors: Generali Luigi , Checchi Vittorio , Borghi Alessia , La Rosa Giusy Rita Maria , Conte Gianluca , Zavattini Angelo , Mannocci Francesco , Angerame Daniele , Consolo Ugo , Pedullà Eugenio 
Published: April 2023

AbstractTo compare the shaping ability of Procodile and R6 Reziflow instruments used in reciprocating motion in severely curved root canals, assessed with micro‐computed tomography (μCT). Fourteen extracted human mandibular first molars were randomly assigned to two instrumentation techniques (n = 14 mesial root canals): Procodile or R6 Reziflow. For both groups, root canals were prepared to the working length up to a size 25, .06 taper. Molars were virtually divided into apical, middle and coronal thirds and μCT was used to scan all samples pre‐ and post‐root canal. Canal transportation, centring ability, volume, surface area and unprepared area were evaluated. Geometrical parameter changes were compared with preoperative values (one‐way analyses of variance and Tukey multiple comparison post‐hoc test) between groups and Student t‐test within groups (α = 0.05) Significantly less transportation was observed associated with the Procodile technique in the molar's coronal third compared to the R6 Reziflow technique (p < .05). No significant differences in root canal centring ability, volume, surface area and unprepared area were observed. Procodile showed a lower percentage increase of surface area compared to R6 Reziflow (p < .05). The Procodile and R6 Reziflow techniques applied to first molar root canal performed similarly except for the less transportation observed in the coronal third using Procodile.Research HighlightsMicroCT analysis of canal geometry before and after instrumentation revealed that Procodile and R6 Reziflow showed a similar shaping ability to shape curved root canals without substantially modifications of the original tooth anatomy.
High rates of “atypical” single nucleotide polymorphism–based noninvasive prenatal screening results among consanguineous Arab American patients: A single center retrospective study
Authors: Ayyash Mariam , Daviskiba Sydney , Vriesen Natalie , Yaquinto Alyxandra , Roberson Jacquelyn , Pitts D’Angela 
Published: April 2023

AbstractNoninvasive prenatal screening (NIPS), using placental cell‐free DNA from a maternal blood sample, is currently the most sensitive and specific screening tool for detecting common fetal aneuploidies. The aim of this study was to compare the rates of “atypical” single nucleotide polymorphism (SNP)‐based NIPS results and subsequent pregnancy outcomes between Arab American and non‐Arab American patients. We conducted a retrospective cohort study of pregnant Arab and non‐Arab American patients who had SNP‐based NIPS performed between September 2018 and January 2021 at an urban health system in Michigan. The rate of “atypical” results and other perinatal outcomes were compared between groups using descriptive statistics. “Atypical” results due to multifetal gestations, either undisclosed or unknown at time of ordering, were excluded. Five thousand eight hundred and seventy‐three patients underwent SNP‐based NIPS: 771 (13.1%) were identified as Arab American, 5102 (86.9%) were non‐Arab American, and 49 (0.8%) patients received “atypical” results. Arab patients represented only 13.1% of patients screened (771/5873) but had a significantly higher rate of “atypical” results than non‐Arab American patients (17/771 [2.2%] vs. 32/5102 [0.6%]; p < 0.001). Of the 17 Arab patients with “atypical” results, 9 (52.9%) were in known consanguineous relationships. No major congenital anomalies or chromosomal aberrations were identified for any patients who had “atypical” results, and no significant differences in other perinatal outcomes were observed between Arab and non‐Arab American patients. A better understanding of the association between consanguinity and “atypical” SNP‐based NIPS results would aid in appropriate test selection and interpretation and may help physicians and genetic counselors provide better perinatal counseling and follow‐up care for patients in consanguineous relationships.