bluuebunny/crossref_metadata_2025_split huggingface dataset:
Synthesis, Aromatase Inhibition, Cytotoxicity and Molecular Docking Studies of New Fluorinated and Non‐Fluorinated Thiourea Derivatives of Desloratadine
Authors: Sajid Muhammad , Siddiqui Hina , Atif Muhammad , Sharif Ruby , Zafar Humaira , Threadgill Michael D. , Choudhary M. Iqbal 
Published: October 2024

AbstractAromatase inhibitors are among the most effective treatment of the breast cancer. Aromatase catalyzes estrogen biosynthesis, which is a long‐term cause of breast cancer. Current study describes the synthesis, purification of 26 new fluorinated and non‐fluorinated thiourea derivatives of desloratadine (5), and their aromatase inhibition activity, cytotoxicity against cancer cell line (MDA‐MB‐231). Compounds 7 v and 7 l exhibited a significant anti‐aromatase activity, while compounds 7 a, 7 g–h, 7 m and 7 u were also significant active against MDA‐MB‐231 cell line. Furthermore, the molecular docking studies revealed that active compounds form key interactions with the crucial amino acid of aromatase active site including TRP224, LEU477, CYS437, ALA438, MET374, ARG115, ILE305, and PHE221, which are responsible for the binding interactions of aromatase. All analogues were new, except 7 b and 7 k and also lacked cytotoxicity against BJ human fibroblasts, with the exception of 5 and 7 x. This selectivity makes this series particularly interesting for further studies.
(+)‐3,6‐Epoxymaaliane: A Novel Derivative of (+)‐Bicyclogermacrene Oxidation Catalyzed by CYP450 BM3‐139‐3 and Its Variants
Authors: Xu Kai , Huang Zheng‐Yu , Sun Chen‐Yi , Pan Jiang , Li Chun‐Xiu , Xu Jian‐He 
Published: October 2024

Abstract(+)‐Bicyclogermacrene is a sesquiterpene compound found in various plant essential oils and serves as a crucial precursor for multiple biologically active compounds. Many derivatives of (+)‐bicyclogermacrene have been shown to exhibit valuable bioactivities. Cytochrome P450 BM3 from Bacillus megaterium can catalyze a variety of substrates and different types of oxidation reactions, making it become a powerful tool for oxidizing terpenes. In this study, we employed P450 BM3‐139‐3 variant for in vitro enzymatic oxidation of (+)‐bicyclogermacrene, identifying a novel oxidized derivative of (+)‐bicyclogermacrene, named (+)‐3,6‐epoxymaaliane, and an unknown sesquiterpenoid in a ratio of 70 : 30 (by GC peak area). (+)‐3,6‐Epoxymaaliane showed demonstrated antibacterial activities toward Escherichia coli and Staphylococcus aureus. To obtain a better variant of the monooxygenase with a high selectivity to form (+)‐3,6‐epoxymaaliane, we combined alanine scanning with the “Focused Rational Iterative Site‐Specific Mutagenesis” (FRISM) strategy to modify the closest residues within 5 Å radius surrounding the substrate to create a small‐but‐smart library of mutants. Consequently, it gave an optimal variant with 1.6‐fold improvement, in a turnover number (TON) of up to 964 toward (+)‐3,6‐epoxymaaliane production with a higher product selectivity.
Drug‐coated balloons in high‐risk patients and diabetes mellitus: A meta‐analysis of 10 studies
Authors: Verdoia Monica , Nardin Matteo , Rognoni Andrea , Cortese Bernardo 
Published: October 2024

AbstractBackgroundDespite the improvements in drug eluting stents (DES) technology, suboptimal results have been observed in certain higher‐risk subsets of patients, as in diabetes mellitus (DM). Drug‐coated balloons (DCB) could represent an alternative to DES in complex populations and anatomies, as in DM.AimsThe present meta‐analysis aimed at assessing the role of DCBs in patients with diabetes mellitus.MethodsStudies comparing DCB versus percutaneous coronary revascularization (PCI) with/without DES for PCI in high‐risk populations (>30% DM) were included. The primary efficacy endpoint was overall mortality, secondary endpoints were myocardial infarction, target lesion revascularization (TLR), and major adverse cardiovascular events (MACE).ResultsWe included 10 studies, comprising 2026 patients. Among them, 1002 patients (49.5%) were treated with DCB and 1024 with DES implantation. Among the included studies, 6 only enrolled diabetic patients and 2 had a prevalence of diabetes of 50%. At a mean follow‐up of 15.3 months, mortality rate was 3.8% (82 patients), significantly lower with DCB (3.2% vs. 4.9% with DES; odds ratio [OR] [95% confidence interval {CI}] = 0.61 [0.38, 0.97], p = 0.04 phet = 0.34. A similar reduction in favor of DCB was observed for MACE (13.6% vs. 17.6%; OR [95% CI] = 0.79 [0.61, 1.04], p = 0.09, phet = 0.25), while TLR was significantly reduced only in the diabetic‐restricted sub‐analysis.ConclusionIn the present meta‐analysis, we showed a significant survival benefit and an absolute reduction in MACE and TLR with a DCB‐based strategy as compared to DES in high‐risk patients, mostly with DM. Future large‐scale randomized trials, dedicated to this population, are deserved to confirm our findings.What is KnownComplex coronary anatomies and diabetes mellitus (DM) represent the pitfall of drug eluting stents (DES), mainly due to inflammatory and thrombotic complications, which should be reduced with drug‐coated balloons (DCB).What is NewWe confirmed a significant advantage of DCB versus DES in the treatment of de novo lesions in high‐risk patients and mainly in DM, reducing overall mortality, MACE and target lesion revascularization.
Interventional Applications for an Ostial Protection Guidewire—The WALPO Technique
Authors: Leibundgut Gregor , Kovacic Mihajlo , Cocoi Mihai , Rinfret Stephane 
Published: October 2024

ABSTRACTCoronary atherosclerotic lesions at the ostium and proximal coronary arteries pose significant challenges in percutaneous coronary interventions (PCI), especially in the left main coronary artery (LMCA). Guide catheter‐induced damage can lead to severe complications such as vessel dissection or myocardial infarction. Ostial stent placement with drug‐eluting stents offers mechanical support and reduces restenosis but is technically challenging due to the anatomical complexity of the ostium. Complications like longitudinal stent deformation and hydraulic dissection from contrast media are specific concerns. The aortic free‐floating wire technique, expanded in this article to Wire in Aorta for Localization and Protection of the Ostium (WALPO), provides a method for safely locating and protecting the ostium during PCI, aiming to improve the safety and efficacy of PCI at this location.
Precise Synthesis of Single‐Atom Catalysts for Boosting Next‐Generation Advanced Oxidation and Reduction Processes in Sustainable Energy Applications
Authors: Rehman Ata Ur , Zhao Tianyu , Yun Sining , Dou Kecan , Zhu Weidong , Zhang Fumin 
Published: October 2024

AbstractSingle‐atom catalysts (SACs) demonstrate high selectivity, maximal atom utilization, and unique active site configurations, establishing them as a rapidly expanding research field. Understanding the intrinsic relationship between structure and catalytic performance is crucial for the effective use of SACs in catalysis. However, providing a clear explanation of the coordination environment and intrinsic structural regulation of SACs remains a significant challenge for next‐generation renewable energy materials, especially in advanced oxidation and reduction processes critical for sustainable energy applications. This comprehensive review offers an in‐depth overview of the current progress and design of SACs, with a specific focus on precise synthesis, structural control, and the relationship between structure and performance. Furthermore, we elucidate the reaction mechanisms of various catalytic systems and the selective methods used to precisely synthesize and enhance catalytic reactions in the sustainable energy sector. Finally, this review explores the complex challenges in investigating and developing SACs and offers a perspective on solutions in advanced oxidation and reduction technologies for future research to overcome these challenges and achieve practical applications.
Construction of Magnetic FeP/CdS Composites as Photo‐Fenton‐Like Catalysts to Realize High‐Efficiency Degradation of Tetracycline Hydrochloride
Authors: Li Haixia , Li Dan , Yin Chuanqiang , Xu Feigao 
Published: October 2024

AbstractPhotocatalysis is an efficient technology for the degradation of pollutants. However, it still needs to be improved. In this study, magnetic Z‐scheme FeP/CdS composites heterojunction photocatalysts were prepared by a facile hydrothermal method, and the structure, morphology, optical, and photocatalytic properties of the prepared composites were investigated in detail. The efficiency of tetracycline hydrochloride (TCH) removal by FeP/CdS composites was investigated under different reaction conditions (including different FeP and CdS ratios, catalyst dosage, hydrogen peroxide consumption, temperature, and initial pH). FeP/CdS composites exhibited better catalytic performance compared with pure components. The F1Cd1 composite (mass ratio of FeP to CdS is 1:1) achieved 92.7% removal efficiency of TCH; moreover, the F1Cd1 composite still exhibits a high stability after five consecutive cycles. The capture experiments on the active material showed that the removal of TCH by the F1Cd1 composite was mainly dominated by •OH; however, •O2−, e−, and h+ played a minor role, and the degradation mechanism was revealed by combining various characterization techniques. The introduction of cadmium sulfide formed an effective photogenerated carrier transport channel at the interface with the iron phosphide surface, which could accelerate the transfer and separation of photo‐excited e−/h+ pairs, thus improving the degradation performance of TCH.
A Comprehensive Nomogram Integrating Phonocardiogram and Echocardiogram Features for the Diagnosis of Heart Failure With Preserved Ejection Fraction
Authors: Cao Linchun , Guo Xingming , Liao Kangla , Qin Jian , Zheng Yineng 
Published: October 2024

ABSTRACTBackgroundHeart failure with preserved ejection fraction (HFpEF) is associated with high hospitalization and mortality rates, representing a significant healthcare burden. This study aims to utilize various information including echocardiogram and phonocardiogram to construct and validate a nomogram, assisting in clinical decision‐making.MethodsThis study analyzed 204 patients (68 HFpEF and 136 non‐HFpEF) from the First Affiliated Hospital of Chongqing Medical University. A total of 49 features were integrated and used, including phonocardiogram, echocardiogram features, and clinical parameters. The least absolute shrinkage and selection operator (LASSO) regression was used to select the optimal matching factors, and a stepwise logistic regression was employed to determine independent risk factors and develop a nomogram. Model performance was evaluated by the area under receiver operating characteristic (ROC) curve (AUC), calibration curve, decision curve analysis (DCA), and clinical impact curve (CIC).ResultsThe nomogram was constructed using five significant indicators, including NT‐proBNP (OR = 4.689, p = 0.015), E/e′ (OR = 1.219, p = 0.032), LAVI (OR = 1.088, p < 0.01), D/S (OR = 0.014, p < 0.01), and QM1 (OR = 1.058, p < 0.01), and showed a better AUC of 0.945 (95% CI = 0.908–0.982) in the training set and 0.933 (95% CI = 0.873–0.992) in the testing set compared to conventional nomogram without phonocardiogram features. The calibration curve and Hosmer–Lemeshow test demonstrated no statistical significance in the training and testing sets (p = 0.814 and p = 0.736), indicating the nomogram was well‐calibrated. The DCA and CIC results confirmed favorable clinical usefulness.ConclusionThe nomogram, integrating phonocardiogram and echocardiogram features, enhances HFpEF diagnostic efficiency, offering a valuable tool for clinical decision‐making.
Altered cerebral oxygen extraction and metabolism in preterm neonates and the relationship to anemia: A noncontrast MRI study
Authors: Lin Zixuan , Wu Dan , Jiang Dengrong , Lu Hanzhang , Qi Ying 
Published: October 2024

AbstractObjectiveThe preterm brain is susceptible to structural injuries, which may be related to an imbalance between blood supply and oxygen metabolism. However, the effect of preterm birth on cerebral oxygen metabolism and its underlying mechanism have not been fully elucidated. The present study measured cerebral oxygen extraction and metabolism using noncontrast magnetic resonance imaging (MRI) methods in preterm neonates and examined its relationship with anemia of prematurity.MethodsFifty neonates with a gestational age of 28–42 weeks were enrolled. Cerebral oxygen extraction fraction (OEF) and cerebral metabolic rate of oxygen (CMRO2) were measured with T2‐relaxation‐under‐spin‐tagging (TRUST) MRI, together with cerebral blood flow (CBF).ResultsWe showed that CBF (p = 0.00021) and CMRO2 (p < 0.0001) increased with gestational age while OEF increased with postnatal age (p = 0.0013). Higher OEF was also associated with a higher Apgar score at birth (p = 0.039). Furthermore, hematocrit significantly mediates the increase of OEF with postnatal age (p < 0.001). Structural equation modeling analysis suggested a bidirectional relationship between CBF and CMRO2; both contributed to the changes in OEF.InterpretationThese findings demonstrated an altered cerebral oxygen metabolism in preterm brain, suggesting a potential role of MRI–based oxygenation measurement in the assessment of transfusion and intervention for preterm neonates.
2D Transition Metal Chalcogenides (TMDs) for Electrocatalytic Hydrogen Evolution Reaction: A Review
Authors: Yang Fei , Huang Xu , Su Chao , Song Er‐Hong , Liu Bing‐Xia , Xiao Bei‐Bei 
Published: October 2024

AbstractSince the MoS2 synthesis, the family of two‐dimensional transition metal chalcogenides (TMDs) have been intensively explored theoretically and experimentally. TMDs endowed with adjustable electronic, physical and chemical properties lead to increasing interest in the application of energy storage, molecule detection and catalysis. In the mini review, we present a forward‐looking summary of 2D TMDs in hydrogen evolution electrocatalysis, including synthesis methods, hydrogen evolution performance, and optimization strategies. This review will deepen the fundamental understanding of the physical‐chemical properties of TMDs with different phases and contribute unveil the universal principle among electronic configuration, atomic arrangement, physical and chemical property for the material design.
Oxygen Adsorption, Absorption and Diffusion in FeCrNi Medium Entropy Alloy: An Ab Initio Study
Authors: Khalid Farhan , Li Meifeng , Liu Jing , Zhang Hao 
Published: October 2024

AbstractDespite tremendous efforts to understand interstitial diffusion in bulk alloys, a clear understanding of the principal elemental effect on surface interstitial diffusion is still lacking. In this study, a first‐principles approach is employed to study oxygen interstitial diffusion in FeCrNi medium entropy alloy (MEA) based on principal element content at various subsurface sites. Oxygen adsorption energy on surfaces, solution energy at interstitial sites, and activation energy for oxygen permeation are calculated. The adsorption energy for oxygen cohesion to all investigated surfaces was lowest for the sites containing Cr, suggesting a positive effect of Cr in producing a chromium oxide scale. In addition, we have calculated the contribution of the principal element to the stability of the interstitial sites and the activation energy to diffuse between them. This work provides insights into the formation of chromium scaling based on oxygen adsorption and permeation, with potential implications in the design of oxidation‐resistant surfaces for high‐temperature applications.
Black‐Eyed Pea in the High Plains
Authors: Jones‐Diamond Sally , Webb Jason 
Published: October 2024

AbstractBlack‐eyed pea is a pulse crop and a subspecies of cowpea. Historically, most of the black‐eyed pea grown for grain has been in California. As water availability declined in the region, production shifted to Texas in the 1990s and to Arizona in the early 2000s. The pulse‐crop‐producing regions of Nebraska, Kansas, and Colorado have seen an increase in black‐eyed pea acreage over the past nine years as an effort to maintain U.S. production levels. Black‐eyed pea is a suitable cash crop legume to enhance the dryland cropping rotations. What once was a crop grown on irrigated acres in the arid West has been found to flourish on the dryland and limited‐irrigation acres of the High Plains. Earn 0.5 CEUs in Crop Management by reading this article and taking the quiz at https://web.sciencesocieties.org/Learning‐Center/Courses.
Corporate moral hazard and ESG performance: Unveiling the influence of gross enforcement actions and ownership dynamics in US multinational corporations
Authors: El Shlmani Zahra , Ibrahim Haslindar , Tahir Muhammad , Al‐khazaleh Suhaib 
Published: October 2024

AbstractExisting research often highlights the impact of several categories of corporate enforcement action on corporate performance, thus overlooking the impossibility of isolating the impacts of other concurrent enforcement actions. The current study employed the gross value and volume of corporate enforcement actions to examine the influence of corporate moral hazard (CMH) on environmental, social, and governance performance (ESGP) along with ownership dynamics. The S&P data from 2018 to 2022 were analyzed, covering 1925 observations of US multinational corporations (MNCs) based on various aspects of corporate governance (CG). Institutional, insider, and family ownership were applied as proxies for ownership structure. CSRHub ratings represented ESGP, while Sustainalytics ratings were used for robustness. The analysis involved various econometric models, including the feasible generalized least squares model (FGLSM). Resultantly, CMH negatively affected ESGP, whereas CG mechanisms revealed a positive influence. Contrary to existing literature, the size of corporate law cases is a stronger proxy for CMH than the amount of enforcement actions. Although institutional owners decrease the number of enforcement actions, they encounter substantial penalties. Above‐average insiders reduce lawsuits and exert significant control over penalties, while below‐average insiders result in heavier penalties and lawsuits to an extent. Families are the most positively influential owners; having more family owners increases penalties and ESGP but reduces lawsuit size, particularly when ownership exceeds the mean percentage.
Molecular docking, DFT and antiproliferative properties of 4‐(3,4‐dimethoxyphenyl)−3‐(4‐methoxyphenyl)−1‐phenyl‐1H‐pyrazolo[3,4‐b]pyridine as potent anticancer agent with CDK2 and PIM1 inhibition potency
Authors: Binjubair Faizah A. , Almansour Basma S. , Ziedan Noha I. , Abdel‐Aziz Alaa A.‐M. , Al‐Rashood Sara T. , Elgohary Mohamed K. , Elkotamy Mahmoud S. , Abdel‐Aziz Hatem A. 
Published: October 2024

AbstractDue to the limited effeteness and safety concerns associated with current cancer treatments, there is a pressing need to develop novel therapeutic agents. 4‐(3,4‐Dimethoxyphenyl)−3‐(4‐methoxyphenyl)−1‐phenyl‐1H‐pyrazolo[3,4‐b]pyridine (3) was synthesized and Initially screened on 59 cancer cell lines showed promising anticancer activity, so, it was chosen for a 5‐dose experiment by the NCI/USA. The GI50 values ranged from 1.04 to 8.02 μM on the entire nine panels (57 cell lines), with a GI50 of 2.70 μM for (MG‐MID) panel, indicating an encouraging action. To further explore the molecular attributes of compound 3, we optimized its structure using DFT with the B3LYP/6‐31 + + G(d,p) basis set. We have considered vibrational analysis, bond lengths and angles, FMOs, and MEP for the structure. Additionally, pharmacokinetic assessments were conducted using various in‐silico platforms to evaluate the compound safety. A molecular modeling study created a kinase profile on 44 different kinases. This allowed us to study our compound's binding affinity to these kinases and compare it to the co‐crystallized one. Our findings revealed compound 3 exhibited better binding for half of the tested kinases, suggesting its potential as a multi‐kinase inhibitor. To further validate our computational results, we tested compound 3 for its inhibitory effects on CDK2 and PIM1. Compound 3 exhibited an IC50 of 0.30 µM for CDK2 inhibition, making it five times less active than Roscovitine, which has an IC50 of 0.06 µM. However, compound 3 demonstrated slightly better inhibition of PIM1 compared to Staurosporine. These findings suggest that compound 3 is a promising anticancer agent with the potential for further development into a highly active compound.
Invasive annual grasses destabilize plant communities in a northern mixed‐grass prairie
Authors: Frost Morgan D. T. , Porensky Lauren M. , Reinhart Kurt O. , Koerner Sally E. 
Published: October 2024

AbstractTemporal community stability, here defined as temporal mean divided by temporal SD, plays an important role in predicting certain ecosystem services. However, temporal stability can change with invasion, with greater abundances of invasive species potentially having greater impacts on native community stability. The exact consequences of invasion for temporal stability are unclear and, in part, depend on the particular metric of stability measured. In rangeland ecosystems, predicable forage is important for livestock production but can be threatened by invasion. Therefore, using an observational field study conducted over three years in Wyoming, we assessed which metrics of plant community stability were altered by invasion and whether those effects were mediated by two environmental variables (light and soil moisture). Bromus arvensis and Bromus tectorum are two invasive annual weeds found across US rangelands, including the northern mixed‐grass prairies of Wyoming. We established plots along natural invasion blocks of B. arvensis and B. tectorum abundance and collected plant species composition data over three growing seasons. We tested associations between seven different metrics of plant community stability and invasion by B. arvensis and B. tectorum. We found that species turnover increases with invasion by both species, while stability of forb (both brome species), C4 grass (B. arvensis only), and C3 grass (B. tectorum only) cover decreases with invasion. All metrics of stability associated with invasion supported the hypothesis of a destabilizing effect of invasion on the native plant community. Further, we found that light and soil moisture did mediate some associations between stability and invasion. Overall, our results align with previous work suggesting that invasive annual bromes can lead to decreased native plant stability, which has important implications for forage production and, thus, food security.