bluuebunny/crossref_metadata_2025_split huggingface dataset:
Synthesis, characterization, and computational study of N‐protected amino acid inhibitors as well as assessment of corrosion resistance properties on mild steel in .5 M H2SO4 solution
Authors: Sharma Shikha , Paridwal Yogesh Kumar , Sharma Shobhana , Sharma Ankit , Sharma Sushil Kumar 
Published: August 2023

AbstractThe present article investigates the corrosion inhibition properties of N‐protected amino acids in .5 M H2SO4 solution on mild steel by gravimetric studies, potentiodynamic polarization method, and impedance spectroscopic techniques at different temperatures. This article evaluates synthetic methodology, characterization, and theoretical studies of N‐protected amino acid inhibitors with their anticorrosive property. Theoretical studies were conducted in the gaseous phase through a 6‐31 G (d, p) basis set from the B3LYP method. Potentiodynamic polarization studies revealed that both N‐protected amino acids behave as mixed‐type inhibitors. Impedance spectroscopic data confirmed the adsorption of the inhibitor on the metallic surface. Adsorption isotherm was employed to calculate the Gibbs free energy change. Langmuir adsorption isotherm is more acceptable for adsorption phenomena exhibited by the inhibitors. Thermodynamics and kinetic parameters of this adsorption phenomenon indicate that L2H was more efficient (94.13 ± .01% at .004 mol/L) than L1H (93.62 ± .02% at .004 mol/L) at 303 K. Surface morphology analysis of uninhibited and inhibited mild steel samples confirms that N‐protected amino acid inhibitors efficiently inhibit corrosion.
Preparation and properties of branch‐leaf‐like polyimide composite films with high thermal conductivity and low dielectric loss
Authors: Song Qianyu , Wang Mengqiu , Lai Yiming , Wang Qihong , Yin Xiangyu , Hou Linxi 
Published: August 2023

AbstractPolyimide (PI) is widely used in the communication field benefited from its low dielectric properties and good electrical insulating properties, however, its low thermal conductivity simultaneously limits its application in electronic packaging. Delayed heat dissipation can exacerbate the thermal stress generated by device operation to damage electronic structures, thereby affecting work efficiency. As a result, it is necessary to improve the thermal conductivity of polyimide and maintain excellent dielectric performance. Here, we demonstrate the polyimide (BPDA‐ODA) composites with ordered structure are prepared by filling commercial polyimides with aramid nanofibers connection nitrides greatly improve thermal conductivity and maintain the low dielectric loss. When the filling amount of SBN@CN is 30 wt%, the thermal conductivity increases to 1.162 W/mK, which is 8 times higher than that of pure PI (0.0147 W/mK). Moreover, thermal stability and mechanical properties are maintained, realizing that the dielectric constant is about 3.81 and the dielectric loss is as low as 0.0034 at 100 MHz, which endows a new insight for the application of polyimide in electronic packaging.
Derivation of a Multivariable Psoriatic Arthritis Risk Estimation Tool (PRESTO): A Step Towards Prevention
Authors: Eder Lihi , Lee Ker‐Ai , Chandran Vinod , Widdifield Jessica , Drucker Aaron M. , Ritchlin Christopher , Rosen Cheryl F. , Cook Richard J. , Gladman Dafna D. 
Published: August 2023

ObjectiveA simple, scalable tool that identifies psoriasis patients at high risk for developing psoriatic arthritis (PsA) could improve early diagnosis. We aimed to develop a risk prediction model for the development of PsA and to assess its performance among patients with psoriasis.MethodsWe analyzed data from a prospective cohort of psoriasis patients without PsA at enrollment. Participants were assessed annually by a rheumatologist for the development of PsA. Information about their demographics, psoriasis characteristics, comorbidities, medications, and musculoskeletal symptoms was used to develop prediction models for PsA. Penalized binary regression models were used for variable selection while adjusting for psoriasis duration. Risks of developing PsA over 1‐ and 5‐year time periods were estimated. Model performance was assessed by the area under the curve (AUC) and calibration plots.ResultsAmong 635 psoriasis patients, 51 and 71 developed PsA during the 1‐year and 5‐year follow‐up periods, respectively. The risk of developing PsA within 1 year was associated with younger age, male sex, family history of psoriasis, back stiffness, nail pitting, joint stiffness, use of biologic medications, patient global health, and pain severity (AUC 72.3). The risk of developing PsA within 5 years was associated with morning stiffness, psoriatic nail lesion, psoriasis severity, fatigue, pain, and use of systemic nonbiologic medication or phototherapy (AUC 74.9). Calibration plots showed reasonable agreement between predicted and observed probabilities.ConclusionsThe development of PsA within clinically meaningful time frames can be predicted with reasonable accuracy for psoriasis patients using readily available clinical variables.image
Heat‐ and Pressure‐driven Room‐temperature Polymorphic Transition Accompanied with Switchable SHG Signal in a New Chiral Hexagonal Perovskite
Authors: Ye Hui , Hu Wang‐Hua , Chen Xiao‐Xian , Zhao Bing‐Qing , Zhang Wei‐Xiong , Chen Xiao‐Ming 
Published: August 2023

AbstractEndowing room‐temperature polymorphs with both long‐term stability and easy interconvertibility is a big challenge due to the complexity of intermolecular interactions. Herein, we present a chiral hexagonal perovskite (R‐3‐hydroxy‐1‐methylpiperidinium)[CdCl3] having two room‐temperature crystalline forms featuring obviously distinct second‐harmonic‐generation (SHG) signals with a high switching contrast of ~18 times. The two room‐temperature forms could be long‐term stable yet easily interconvertible through an irreversible thermal‐induced phase transition and a pressure‐driven backward transition, by switching hydrogen bonds via collective reorientation of ordered homochiral cations. Based on the essential role of homochiral organic cations in inducing switchable hydrogen bond linkages, this present instance provides good evidence that relatively irregular organic cations could induce more obvious inorganic chain deformations, thus endowing polymorphs with significantly different SHG signals at room temperature.
Diurnal variations of tropical cyclone outer region size growth
Authors: Hong Jiacheng , Wu Qiaoyan 
Published: August 2023

AbstractVarious aspects of tropical cyclones (TCs) fluctuate with the diurnal cycle. TC size is critical to the extent of its damage, but diurnal variations in the growth of the outer region size have largely remained unexplored. This paper examines the diurnal variations in the growth of the radius of gale‐force winds (34 kt; R34) by analyzing best‐track data from 2001 to 2019 for both North Atlantic TCs and global TCs outside of the North Atlantic region. Statistically significant diurnal variations was found for R34 growth, with the maximum 6‐h growth rate occurring at 2100–0300 local solar time (LST) for North Atlantic TCs, and at 0300–0900 LST for global TCs excluding the North Atlantic which experienced rapid intensification (≥30 knots within 24 h). The higher R34 6‐h growth rates during the night were linked to a larger extent of very deep convective clouds with infrared brightness temperatures <208 K during this time.
Caffeic acid phenethyl ester surmounts acquired resistance of AZD9291 in non‐small cell lung cancer cells
Authors: Twum Yaw , Marshall Kent , Gao Weimin 
Published: August 2023

AbstractEpithelial growth factor receptor tyrosine kinase inhibitors (EGFR‐TKIs) are the first‐line therapy for EGFR mutated non‐small cell lung cancer (NSCLC); however, resistance rapidly develops. The objective of this study was therefore to establish and characterize a gefitinib resistant NSCLC line (HCC827GR) and evaluate the therapeutic effects of natural products in combination with third‐generation EGFR‐TKI, AZD9291. The IC50 of gefitinib and AZD9291 in HCC827GR were significantly higher than those of HCC827 (p < 0.05). Furthermore, anchorage‐independent colony assay indicated that HCC827GR cells were more aggressive than their predecessors. This was reflected by the gene/protein expression changes observed in HCC827GR versus HCC827 profiled by cancer drug resistance real‐time polymerase chain reaction (RT‐PCR) array and Western blot. Three natural products were screened and caffeic acid phenethyl ester (CAPE) exhibited the most significant combinative cytotoxic effect with AZD9291. Specifically, flow cytometry revealed that AZD9291 + CAPE considerably increased the fraction of cell in pre‐G1 of the cell cycle and caspase‐Glo3/7 assay showed a dramatic increase in apoptosis when compared to AZD9291 alone. Furthermore, Western blot showed significant downregulation of p‐EGFR/p‐AKT in HCC827GR cells treated with AZD9291 + CAPE as compared to AZD9291. Moreover, it is evident that AZD9291 + CAPE specifically resulted in a marked reduction in the protein expressions of the cell‐proliferation‐related genes p21, cyclin D1, and survivin. Finally, refined RT‐PCR/Western blot data indicated that AZD9291 + CAPE may at least partially exert its synergistic effects via the PLK2 pathway. Together, these results suggest that CAPE is a clinically relevant compound to aid AZD9291 in treating EGFR‐TKI resistant cells through modulating critical genes/proteins involved in cancer resistance/therapy.
Identification and preliminary structure–activity relationship of brain‐penetrant quinoxaline‐based compounds with in vitro anti‐glioblastoma activity
Authors: Ahn Seohyeon , Kim Eun Hye , Lee Chaemi , Nam Yoon Chae , Lee Joo‐Youn , Song Jin Sook , Kim Seong Hwan , Jeon Moon‐Kook 
Published: August 2023

AbstractA central nervous system (CNS)‐oriented compound collection was screened to find hit compounds for human glioblastoma T98G cell growth inhibition. A series of quinoxaline‐based derivatives were identified as hit compounds having one‐ to two‐digit micromolar GI50 values. Anti‐glioblastoma activity was improved in structure–activity relationship studies varying the substituents on the quinoxaline ring system, resulting in the discovery of four compounds exhibiting sub‐micromolar GI50 values. The potentials of the four compounds to induce apoptosis were confirmed by annexin V staining assay. The development potential of the four compounds as CNS drug leads was evaluated by in vitro MDR‐MDCK cell permeability and in vivo brain disposition in mice. The mouse pharmacokinetic and kinome profiling studies for compound 10g, which showed high brain‐penetrating ability, revealed that the compound is orally bioavailable and inhibits the kinase activities of anaplastic lymphoma kinase (ALK) and Erb‐B2 receptor tyrosine kinase (ERBB3).
Population modeling of bosutinib exposure‐response in patients with newly diagnosed chronic phase chronic myeloid leukemia
Authors: Garrett May , Knight Beverly , Cortes Jorge E. , Deininger Michael W. 
Published: August 2023

AbstractBackgroundThe BELA and BFORE trials compared bosutinib starting doses of 500 mg once daily (QD) and 400 mg QD, respectively, with imatinib in adults with newly diagnosed chronic phase chronic myeloid leukemia (CP‐CML). The B1871048 trial evaluated bosutinib 400 mg QD in Japanese patients with newly diagnosed CP‐CML.AimThis analysis assessed the impact of a lower bosutinib starting dose on key efficacy and safety outcomes.Materials & MethodsA pharmacokinetic model was used to estimate metrics of bosutinib exposure, and logistic regression was used to investigate relationships with efficacy (cumulative major molecular response [MMR] and cumulative complete cytogenetic response [CCyR]) and safety outcomes (eight prespecified adverse events).ResultsTotals of 573 and 574 patients were included in the efficacy and safety endpoint analyses, respectively. Cumulative MMR and CCyR were similar across studies. Log(Ctrough) and log(Cavg) were significant predictors of MMR and CCyR, and the probability of achieving MMR or CCyR increased 1.3‐fold or 2.7‐fold for every 1 unit increase in log(Ctrough) or log(Cavg), respectively. An exposure–response relationship was identified between time‐to‐event and risk of diarrhea, nausea, and vomiting. Significant relationships were also observed between time‐to‐event and log(Cavg), Ctrough, and Cavg with diarrhea, nausea, and vomiting, respectively.DiscussionA bosutinib exposure‐response relationship with safety and efficacy was observed.ConclusionCompared with 500 mg QD, a bosutinib starting dose of 400 mg QD improved tolerability in some patients with newly diagnosed CP‐CML without compromising efficacy. ClinicalTrials.gov identifiers: NCT00574873; NCT02130557; NCT03128411.
A case of unusual renal manifestation in a patient with neuronal intranuclear inclusion disease treated with steroids
Authors: Morita Keisuke , Shinzato Takahiro , Endo Yuzo , Suzuki Makoto , Yoshida Hidefumi , Sone Jun , Nagai Kojiro 
Published: August 2023

Key Clinical MessageNeuronal intranuclear inclusion disease (NIID) is a progressive neurodegenerative disorder characterized by intranuclear inclusions. Kidney injury involvement and successful treatment for NIID have rarely been reported. A NIID patient developed crescentic IgA nephropathy. Steroid therapy resolved digestive symptoms and recovered renal function. Steroids are considered for concomitant symptoms of NIID.
Primary mediastinal yolk sac tumor: A case report and literature review
Authors: Wu Diqing , Zhang Kun , Zhang Xueqin 
Published: August 2023

Key Clinical MessageThere are limited published cases of primary mediastinal yolk sac tumor (PMYST), with no consensus on the best treatment alternative. By far, the surgery oriented comprehensive therapies are the main treatment methods. The surgical strategy should be individualized and aimed at radical resection, considering all the possibilities, including the use of cardiopulmonary bypass and prosthetic materials.AbstractA 15‐year‐old boy was diagnosed as PMYST. The tumor, with a size about 13 × 12 × 8 cm, was located in the right upper mediastinum, closely adhering to ascending aorta, superior vena cava, right atrium, and the right hilum. After 6 cycles chemotherapy of bleomycin, etoposide, and cisplatin (BEP), no significant change was found in the size of tumor. Subsequently, an extended tumor excision including partial resection of the right lung, the pericardium, the diaphragm and the right phrenic nerve, was performed successfully with cardiopulmonary bypass on standby. During 6 months of follow‐up, there was no tumor recurrence. Meanwhile, in PubMed, we searched the English case reports and case series of PMYST during the past decade. A total of 73 articles were retrieved, in which 22 articles on the therapy and prognosis of PMYST were extracted and reviewed, included 16 case reports and 6 case series with a total of 52 patients. Due to the rarity of PMYST, it is difficult to provide a specific treatment regimen. The surgery‐oriented comprehensive therapies are still the main treatment methods. The surgical strategy should be individualized and aim at radical resection, considering all the possibilities, including the use of cardiopulmonary bypass and prosthetic materials.
Cooling and Evaporative Crystallization of α‐D‐Galactose from a Highly Viscous Industrial Side Stream
Authors: Zaykovskaya Anna , Louhi-Kultanen Marjatta 
Published: August 2023

AbstractAn industrial side stream containing mainly glucose and galactose was used to crystallize α‐D‐galactose. The dynamic viscosity of samples containing galactose and glucose solutions was measured and compared with pure glucose and galactose solutions. Various crystallization conditions were investigated in terms of temperature range and batch times in cooling crystallization and their influence on the product crystal properties. The obtained results were compared with the results of evaporative crystallization. Several characterization methods were used for studying crystal size and shape, crystal structure, and purity. The overall crystallization time of α‐D‐galactose was shortened by cooling crystallization based on stepwise temperature decrease and the desired crystal properties were achieved.
Influence of planting pattern on corn response to sub‐surface drip irrigation
Authors: Tilley M. Scott , Jordan David L. , Vann Rachel A. , Gatiboni Luke , Heiniger Ronnie W. , Stevens Brian , Ambrose Derek 
Published: August 2023

Core Ideas
Under a moderate to high pricing structure, a subsurface irrigation system can pay for itself when growing corn.
A twin‐row planter does not increase yield or increase financial returns regardless of irrigation system.
Financial returns will likely be higher under sub‐surface irrigation when compared with dryland corn production.
Double‐Walled Covalent Organic Frameworks with High Stability
Authors: Gong Yu , Huang Shaofeng , Lei Zepeng , Wayment Lacey , Chen Hongxuan , Zhang Wei 
Published: August 2023

AbstractDouble‐walled covalent organic frameworks, consisting of two same building blocks parallel to each other forming ladder‐shape linkers, could enhance the stability of the frameworks and increase the density of functional sites, thus making them suitable for various applications. In this study, two double‐walled covalent organic frameworks, namely DW‐COF‐1 and DW‐COF‐2, were successfully synthesized via imine condensation. The resulting DW‐COFs exhibited a honeycomb topology, high crystallinity and stability. Particularly, DW‐COF‐2 showed excellent resistance toward boiling water, strong acid, and strong base, due to its double‐walled structure, which limits the exposure of labile imine bonds to external chemical environments. The DW‐COFs showed high porosity near 900 m2/g, making them suitable for gas storage/separation. The selective gas adsorption experiments showed that at 273 K and 1 atm pressure, DW‐COF‐1 and DW‐COF‐2 exhibited a good IAST selectivity towards CO2/N2 (15/85) adsorption, with selectivity values of 121.3 and 56.4 for CO2 over N2, respectively.
Thermally Activated Geometrical Regioselective E→Z Isomerization‐Enabled Cascade Sequences of Conjugated Dienals: Experimental and DFT Studies
Authors: Saha Jayanta , Banerjee Soumadip , Malo Sidhartha , Das Abhijit Kumar , Das Indrajit 
Published: August 2023

AbstractThe geometrical regioselective E→Z isomerization of a conjugated alkene under thermal activation pose a challenge due to microscopic reversibility. Herein we report that such reversibility issues can be circumvented by integrating E→Z isomerization with subsequent cyclization cascade, particularly in the absence of commonly employed light, acids, or metal‐catalysts. Thus, linearly conjugated dienals in a mixture of toluene‐alcohol (2 : 1) solvents or only with alcohol at 60–70 °C can be converted to γ‐alkoxybutenolides in moderate to good yields. The intermediary 2Z,4E‐isomer can be isolated, which includes the first example of isolating the regioselective isomerization product under thermal conditions. Density functional theory (DFT) studies have been employed to shed light on the feasibility of geometrical alkene isomerization and ensuing cascade sequences. It has been observed that the regioselective 2E,4E→2Z,4E isomerization of dienal is a thermodynamically facile (ΔG <0) process. Structural elucidation further reveals that the presence of a certain charge transfer and a non‐covalent interaction may be the primary reasons for the enhanced stability of the 2Z,4E‐isomer. The thermodynamic plausibility of the subsequent cascade reaction from the Z‐isomer to the anticipated product in the presence of a polar protic solvent (here MeOH) is also explicated. Out of the two probable pathways, the “hemiacetal pathway” involving a relay proton transfer is kinetically more feasible due to the diminished activation barrier than the “conjugate addition pathway”.
Application of Machine Learning Algorithms to Metadynamics for the Elucidation of the Binding Modes and Free Energy Landscape of Drug/Target Interactions: a Case Study
Authors: Siddiqui Gohar Ali , Stebani Julia A. , Wragg Darren , Koutsourelakis Phaedon‐Stelios , Casini Angela , Gagliardi Alessio 
Published: August 2023

AbstractIn the context of drug discovery, computational methods were able to accelerate the challenging process of designing and optimizing a new drug candidate. Amongst the possible atomistic simulation approaches, metadynamics (metaD) has proven very powerful. However, the choice of collective variables (CVs) is not trivial for complex systems. To automate the process of CVs identification, two different machine learning algorithms were applied in this study, namely DeepLDA and Autoencoder, to the metaD simulation of a well‐researched drug/target complex, consisting in a pharmacologically relevant non‐canonical DNA secondary structure (G‐quadruplex) and a metallodrug acting as its stabilizer, as well as solvent molecules.
Artificial Intelligence‐based Module Type Package‐compatible Smart Sensors in the Process Industry
Authors: Neuendorf Laura M. , Khaydarov Valentin , Schlander Christiane , Kock Tobias , Fischer Joshua , Urbas Leon , Kockmann Norbert 
Published: August 2023

AbstractImage analysis presents a set of powerful methods to receive additional information about multiphase processes. It enables the development of advanced applications for process monitoring and optimization or, so‐called, soft sensors. However, the integration of advanced smart sensor systems based on image analysis into the process control system presents a complex task. To address this challenge, a modular automation concept offers a standardized interface to integrate modules. This paper presents an integration profile as a service specification that allows a plug‐and‐measure integration of smart visual sensors into modular plants. To verify the concept, we applied it to three different use cases. At the end, we discuss open challenges in the integration of complex analysis systems with multidimensional data streams into modular plants.
AIPSS‐MF machine learning prognostic score validation in a cohort of myelofibrosis patients treated with ruxolitinib
Authors: Duminuco Andrea , Mosquera‐Orgueira Adrian , Nardo Antonella , Di Raimondo Francesco , Palumbo Giuseppe Alberto 
Published: August 2023

AbstractBackgroundIn myelofibrosis (MF), new model scores are continuously proposed to improve the ability to better identify patients with the worst outcomes. In this context, the Artificial Intelligence Prognostic Scoring System for Myelofibrosis (AIPSS‐MF), and the Response to Ruxolitinib after 6 months (RR6) during the ruxolitinib (RUX) treatment, could play a pivotal role in stratifying these patients.AimsWe aimed to validate AIPSS‐MF in patients with MF who started RUX treatment, compared to the standard prognostic scores at the diagnosis and the RR6 scores after 6 months of treatment.Methods and resultsAt diagnosis, the AIPSS‐MF performs better than the widely used IPSS for primary myelofibrosis (C‐index 0.636 vs. 0.596) and MYSEC‐PM for secondary (C‐index 0.616 vs. 0.593). During RUX treatment, we confirmed the leading role of RR6 in predicting an inadequate response by these patients to JAKi therapy compared to AIPSS‐MF (0.682 vs. 0.571).ConclusionThe new AIPSS‐MF prognostic score confirms that it can adequately stratify this subgroup of patients already at diagnosis better than standard models, laying the foundations for new prognostic models developed tailored to the patient based on artificial intelligence.