bluuebunny/crossref_metadata_2025_split huggingface dataset:
Cp*Rh(III)‐Catalyzed Divergent Synthesis of N‐Heterocycles with N‐Methoxyindoleamides and Isoxazolones
Authors: Shen Dan‐Ting , Zou Wen‐Xuan , Chen Shao‐Yong , Xiao Lin , Hu Qiong , Song Jia‐Lin , Liu Xu‐Ge , Zhang Shang‐Shi 
Published: July 2024

AbstractA method for synthesizing pyrimido[1,2‐a]indol‐4‐ol heteroarenes via a Cp*Rh(III)‐catalyzed cascade C−H activation/annulation strategy employing N‐methoxyindoleamides and isoxazolones is developed. Also, a framework of 3‐methoxy‐2,3‐dihydro‐[1,3,5]triazino[1,2‐a]indole‐4,10‐dione was successfully synthesized via a Cp*Rh‐catalyzed C−H activation/annulation/oxidation reaction between N‐(methyloxy)‐1H‐indole‐1‐carboxamide and isoxazolones. These reactions demonstrated the suitability of several substrates, compatibility with numerous functional groups, and mild reaction conditions. Preliminary mechanistic investigations have been completed.
Synthesis, Characterization and Biological Evaluation of 3‐Oxo‐Pyrimido[1,2‐b]indazoles
Authors: Zhang Xinyu , Zhao Xuan , Wu Die , Zhang Jingsa , Shou Yilu , Wang Xingya , Ma Yongmin , Zhu Bihong 
Published: July 2024

AbstractThe synthesis of substituted 3‐oxo‐pyrimido[1,2‐b]indazoles from 3‐aminoindazoles and ketones has been established. It involves one molecule of 3‐aminoindazoles and two molecules of ketones via a [3+2+1] three‐component annulation process. 3‐Oxo‐pyrimido[1,2‐b]indazoles exhibit strong yellow fluorescence in various solvents. A wide range of products have anti‐oxidant activities. Cytotoxicity studies indicate that compounds 3 a, 3 aa and 3 ab have obvious effects on both HCT116 and A549 cancer cell lines.
Ozanimod and Prazosin as Inhibitor of bonding SARS‐CoV‐2 spike protein and the ACE2 enzyme: Molecular Dynamics and Molecular Docking Study of Potential Drugs
Authors: Hosseinzadeh Maryam , Shidpour Reza , Rajabi Mohammad 
Published: July 2024

AbstractTo develop the drugs as a second line of preventing a serious form of illness, blocking the interaction between a receptor‐binding domain (RBD) in the SARS‐CoV‐2 S‐protein (spike protein) with human ACE2 (Angiotensin converting enzyme 2) can potentially prevent SARS‐CoV‐2 S‐protein from interacting with host cells. In this research, 20 drug compounds are examined using docking to identify potential drugs that can bind at the common level of the RBD‐ACE2 complex and compared the results with two standard drugs offered (Favipiravir, Arbidol). Among 20 drugs, Ozanimod and Prazosin are selected as the best drug compounds by reviewing the docking scores and drug interaction with the active position of RBD‐ACE2. The results of molecular dynamics simulation showed that Ozanimod with binding energy of −14.24 kcal mol−1 has a higher binding capability than Prazosin with binding energy of −9.55 kcal mol−1 to block the interaction between spike protein RBD and human ACE2 enzyme. Ozanimod effectively binds to the S‐protein RBD and inhibits residues critical to the spike and ACE2 protein interaction. This drug compound is expected to be a potentially effective inhibitor of the interaction between the S‐ RBD and the human ACE2 enzyme.
Study on the Diffusion Law of Shield Filling Grouting Slurry Based on VOF‐Multiphase Flow Considering Radial Seepage
Authors: Song Shuguang , Lu Wangtong 
Published: July 2024

AbstractSynchronous grouting technology is a crucial aspect of shield tunnel construction. However, understanding the mechanism of slurry diffusion during this process is challenging due to its complexity and invisibility. Existing theoretical models often oversimplify the grouting process and do not account for multi‐stage diffusion mechanisms. By considering the radial penetration of slurry and viewing the diffusion process as the formation of annular pancakes through circumferential filling, a 3D diffusion numerical model is established using the volume of fluid (VOF)‐multiphase flow model in Fluent software. The model's validity is confirmed through calculations based on theoretical formulas and monitoring data from engineering examples. This study uncovers the patterns of slurry diffusion and examines how factors like porosity, grouting pressure, and slurry density impact diffusion radius and segment stress. The findings of this research provide a crucial theoretical foundation for shield synchronous grouting construction.
The Stabilization Effect of Agmatine‐Salicylate Ionic Liquids on PARP‐1 for Parkinson's Disease: A Perspective from DFT and MD Simulations
Authors: Priyankha Sridhar , Prakash Muthuramalingam 
Published: July 2024

AbstractThe pathogenesis of Parkinson's disease (PD), a chronic degenerative disorder, is influenced by poly(ADP‐ribose) polymerase‐1 (PARP‐1) since its activation is a prerequisite in dopaminergic neuronal cell death. The biocompatible agmatine‐salicylate ionic liquid (i.e., [Agm][Sal2] IL) has shown promising anticancer and non‐cytotoxic characteristics. The stability of the complexes is inferred to be significantly influenced by the water‐mediated hydrogen bonding (H‐bonding) interactions of cations and anions with aromatic amino acids in the presence and absence of water molecules, as established by density functional theory (DFT) calculations of the [Agm]2+ and [Sal]− ions. To identify the structural stability of PARP‐1 in an IL medium, a series of concentrations (mole fraction 0.20–1.00) of ILs with PARP‐1 using molecular dynamics (MD) simulations are studied for 200 ns. While the oxygen atoms in the ─COO− group of [Sal]− anions established strong H‐bonding interactions with the water molecules, the dicationic [Agm]2+ cations formed H‐bonding interactions with the residues of PARP‐1. It is concluded through various analyses that PARP‐1 maintains its structural stability at 0.60–0.80 mole fractions of ILs in an aqueous medium. Thus, this finding signifies [Agm][Sal2] IL as an efficient PARP‐1 stabilizer; with further in vitro studies this IL can aid in the treatments for PD.
Developing dual‐state ultra‐efficient emissive carbon dots as internal and external artificial antenna of chloroplasts to enhance plant‐photosynthesis
Authors: Zhao Shijie , Wang Hongyang , He Jiuxing , Dong Linlin , Xie Tianyou , Luo Yang , Li Jie , Lartey Patrick Osei , Guo Kunpeng , Liu Jialei 
Published: July 2024

AbstractIntroducing fluorescent nanomaterials as artificial antennas of chloroplasts offers a promising approach to enhancing light harvesting in photosynthesis. However, this technology is limited by the dependence of the fluorescence efficiency of nanomaterials on dispersed states that cannot enable nanomaterials inside and outside leaves to play an antenna role. Here, we developed solution and solid dual‐state ultra‐efficient blue emissive carbon dots (DuB2‐CDs) by regulating the content of graphitic‐N, surface hydroxyl groups. and C–Si bonds based on a four‐component microwave synthesis. The as‐prepared DuB2‐CDs showed intense blue emission in aqueous solution and solid state, with absolute photoluminescence quantum yields of 84.04% and 95.69%, respectively. These features guaranteed that the internal (DuB2‐CDs infiltrating the mesophyll system) and external (DuB2‐CDs remaining on the surface of leaves) artificial antennas can simultaneously enhance the solar energy utilization efficiency of chloroplasts. Compared with the control groups without antenna use and internal antenna use only, the foliar application of DuB2‐CDs substantially enhanced the electron‐transport rate, net photosynthesis rate, psbA gene expression, NADPH production, and other plant physiological parameters of living plant during photosynthesis. This work provided a promising strategy for realizing dual‐state ultra‐efficient emissive CDs while maximizing living plant‐photosynthesis augmentation.
Multimerization of TREM2 is impaired by Alzheimer's disease–associated variants
Authors: Dean Hunter B. , Greer Rory A. , Yang Shan‐Zhong , Elston Daniel S. , Brett Thomas J. , Roberson Erik D. , Song Yuhua 
Published: July 2024

AbstractINTRODUCTIONThe immune receptor triggering receptor expressed on myeloid cells 2 (TREM2) is among the strongest genetic risk factors for Alzheimer's disease (AD) and is a therapeutic target. TREM2 multimers have been identified in crystallography and implicated in the efficacy of antibody therapeutics; however, the molecular basis for TREM2 multimerization remains poorly understood.METHODSWe used molecular dynamics simulations and binding energy analysis to determine the effects of AD‐associated variants on TREM2 multimerization and validated with experimental results.RESULTSTREM2 trimers remained stably bound, driven primarily by salt bridge between residues D87 and R76 at the interface of TREM2 units. This salt bridge was disrupted by the AD‐associated variants R47H and R98W and nearly ablated by the D87N variant. This decreased binding among TREM2 multimers was validated with co‐immunoprecipitation assays.DISCUSSIONThis study uncovers a molecular basis for TREM2 forming stable trimers and unveils a novel mechanism by which TREM2 variants may increase AD risk by disrupting TREM2 oligomerization to impair TREM2 normal function.Highlights
Triggering receptor expressed on myeloid cells 2 (TREM2) multimerization could regulate TREM2 activation and function.
D87–R76 salt bridges at the interface of TREM2 units drive the formation of stable TREM2 dimers and trimers.
Alzheimer's disease (AD)–associated R47H and R98W variants disrupt the D87–R76 salt bridge.
The AD‐associated D87N variant leads to complete loss of the D87–R76 salt bridge.
A Multielectron and High‐Potential Spirobifluorene‐Based Posolyte for Aqueous Redox Flow Batteries
Authors: Pang Shuai , Li Lu , Ji Yunlong , Wang Pan 
Published: July 2024

AbstractThe rising energy demand driven by human activity has posed pressing challenges in embracing renewable energy, necessitating advances in energy storage technologies to maximize their utilization efficiency. Recent studies in aqueous organic redox flow batteries have focused primarily on the development of organic negative electrolytes, while the progress in organic positive electrolytes remains constrained by limitations in their redox potentials and effective electron concentrations. Herein, we report a spatially twisted chlorinated spirobifluorene ammonium salts (CSFAs), created through an unexpected green chlorination‐protection pathway during the initial cycling in the flow battery cell, utilizing chloride ions from counterions in aqueous solution. The chlorinated, nonplanar spiral structure of CSFAs possesses a one‐step four‐electron transfer electrochemical property and offers exceptional resistance to nucleophilic attacks, exhibiting an unprecedented redox potential as high as 1.05 V (vs. SHE). A full redox flow battery based on CSFA‐Cl (chloride ions as the counter ions) with 1.4 M electron concentration achieved an average coulombic efficiency exceeding 99.4 % and a capacity utilization reaching 95 % of the four‐electron capacity for a stable cycling over 250 cycles (~22 days). The present work exemplifies the use of side reactions to develop new redox species, which can be extended to create more structurally versatile energy storage materials.
Controlling the asphaltene precipitation behaviors by changing the position and number of nitrogen in the aromatic heterocyclic pendant of polymers with the assistance of DFT calculations
Authors: Jia Lingli , Sun Xinjie , Wei Xingguo , Li Xinyuan , Xi Zuojia , Pi Yanfu , Xu Jun 
Published: July 2024

AbstractAs the largest component in crude oil, asphaltenes are apt to settle out and result in the blockage of pipeline during production and transportation, which largely reduces the safety and economic benefits. In this study, a series of poly(maleic anhydride‐octadecene)s (PMO) amidated by pyrimidine (MD), pyrazine (BQ), pyrazole (BZ), triazole (3DZ), triazine (6J3Q), phenyl triazine (6B3Q) and pyrazolo pyridine (ZBD) were synthesized. The interaction energies between the different polymers and asphaltene were calculated by using density functional theory (DFT). It shows that the greater the number of nitrogen‐containing groups and rings, the higher the interaction energy. Moreover, the position of the nitrogen on the aromatic ring also impacts the interaction energy. The interaction energy between asphaltene and polymer with adjacent N (PMO‐BZ) is larger than that with para‐N (PMO‐BQ) and interstitial N (PMO‐MD). In addition, the performance of polymers on asphaltene precipitation from model oil and crude oil is explored by UV–Vis spectroscopy, turbidity, dynamic light scattering (DLS) and rheological methods. The performance of polymers follows the sequence of PMO‐BZ > PMO‐6J3Q > PMO‐BQ > PMO‐MD > PMO‐6B3Q > PMO‐ZBD, which is not consistent with the change of interaction energy. Apparently, the efficiency of the polymer increases and then declines with the increase of interaction energy. Notably, the polymer (PMO‐BZ) containing monocyclic ring with adjacent N increased the IPP of asphaltenes from 0.363 to 0.800 and reduced the particle size from 1527.2 to 99.7 nm. The interaction energies of PMO‐BZ and PMO‐6J3Q with asphaltene are in the range of 15.87–17.04 KJ/mol, and the polymers with interaction energies in this range are more effective on asphaltene inhibition than the others. Consequently, the interaction energies obtained from DFT calculations can be used to guide the design and synthesis of polymers with nitrogen‐containing heterocyclic pendant for asphaltene inhibition.
Hydrophobic, oil‐repellent, and antimicrobial guar gum‐chitosan composite paper coating for sustainable food packaging
Authors: Korumilli Tarangini , Teotia Anjali , Abdullahi Aminu , Korukonda Jagajjanani Rao 
Published: July 2024

AbstractChallenges in sustainable food packaging include ensuring effective moisture and oil barriers, antimicrobial protection, and developing cost‐effective, scalable production methods. This study introduces a hydrophobic, oil‐repelling, antimicrobial coating of a guar gum (GG)‐chitosan (CS) blend applied via a dip coating approach on blotting paper. By incorporating sodium tri‐polyphosphate (STPP) as a cross‐linker, the optimized formulation (1.5% guar gum, 0.09% STPP, 1% chitosan, and 1.5% glycerol) achieved notable hydrophobicity with a water contact angle of 136.1 ± 2.2°. This study is significant as it offers a sustainable, eco‐friendly food packaging solution with enhanced hydrophobic, oil‐repellent, and antimicrobial properties.
Cervicovaginal specimen biomarkers for early detection of ovarian and endometrial cancer: A review
Authors: Kwinten Kevin J. J. , Lemain Victor A. , de Hullu Joanne A. , Leenders William P. J. , Steenbeek Miranda P. , van Altena Anne M. , Pijnenborg Johanna M. A. 
Published: July 2024

AbstractBackgroundIn the last decade, technical innovations have resulted in the development of several minimally invasive diagnostic cancer tools. Within women at high risk of developing ovarian cancer (OC) or endometrial cancer (EC) due to a hereditary cancer syndrome, there is an urgent need for minimally invasive and patient‐friendly methods to detect OC and EC at an early stage.Materials and MethodsWe performed a systematic search of studies using DNA methylation or mutation analysis, microbiome, or proteomics performed on cervicovaginal specimens (smear, swab, or tampon) intended to detect OC and EC published until January 2024.ResultsIncluded studies (n = 36) showed high heterogeneity in terms of biomarkers used and outcomes, and only a few studies reported on the detection of biomarkers in high‐risk subgroups.ConclusionBased on the findings in this review, DNA methylation techniques seem to be the most promising for detecting OC and EC at early stages in the general population. Future validation of cervicovaginal DNA methylation techniques is needed to determine whether this technique might be beneficial in hereditary high‐risk subgroups.
Effects of training oncology physicians advising patients on complementary and integrative therapies on patient‐reported outcomes: 2‐year follow‐up of the multi‐center, cluster‐randomized KOKON‐KTO study
Authors: Rogge Alizé A. , Helmer Stefanie M. , Icke Katja , Witt Claudia M. 
Published: July 2024

AbstractPurposeMany cancer patients wish for complementary and integrative medicine (CIM) consultations led by their oncology physician. Within the KOKON‐KTO study, oncology physicians in the intervention group were trained in a blended learning to provide CIM consultations to their cancer patients in addition to distributing a leaflet about CIM websites. Control oncology physicians only distributed the leaflet. The training showed positive effects on the patient‐level. As of now, no consistent evidence exists on the long‐term effects of such one‐time‐only CIM consultation during cancer treatment.MethodsIn the KOKON‐KTO follow‐up study, cancer patients previously participating in the KOKON‐KTO study (intervention group:IG and control group: CG) received, at least 24 months later, a follow‐up questionnaire by post, evaluating long‐term effects of the KOKON‐KTO consultation using the measures provided in the original study (patient‐physician communication (EORTC‐QLQ‐COMU2), satisfaction with cancer treatment (PS‐CaTE), CIM disclosure with healthcare provider (HCP), and need for CIM consultation during cancer therapy).ResultsIn total, 102 cancer patients participated in the follow‐up study (IG n = 62; CG n = 40). The overall reponse rate was around 36% (IG: 48.4%; CG: 23.7%). In the follow‐up study, differences between groups had increased and were still shown (EORTC‐QLQ‐COMU26, 0–100 point scale, ≥10‐point‐group difference) in some subscales: patient's active behavior (in means; IG:73.6 (95% CI, 63.8–83.5); CG:61.1 (95% CI, 52.4–69.8)); clinician‐patient relationship (IG:80.9 (95% CI, 71.8–90.0); CG:68.7 (95% CI, 59.3–78.0)). For some outcomes, differences decreased over time (e.g., EORTC‐QLQ‐COMU26 subscales “takes into account patient's preference” and “corrects misunderstandings”). More patients in the CG used CIM without oncology physicians' knowledge (IG: 13.7%, CG: 24.0%).ConclusionThis study presents first findings that one‐time‐only CIM consultations may enhance patient‐physican relationship and CIM disclosure long‐term. To further support cancer patients' in their wish for CIM consultations, training programs should provide oncology physicians with CIM competencies for different cancer stages including cancer survivors.
Health‐related quality of life in patients with metastatic basal cell carcinoma treated with cemiplimab: Analysis of a phase 2 trial
Authors: Peris Ketty , Inocencio Timothy J. , Stratigos Alexander J. , Lewis Karl D. , Eroglu Zeynep , Chang Anne Lynn S. , Ivanescu Cristina , Sekulic Aleksandar , Fury Matthew G. , Chen Chieh‐I , Quek Ruben G. W. 
Published: July 2024

AbstractBackgroundA phase 2 cemiplimab study (NCT03132636) demonstrated a 24.1% objective response rate in patients diagnosed with metastatic basal cell carcinoma (mBCC) who were not candidates for continued hedgehog inhibitor (HHI) therapy due to intolerance to previous HHI therapy, disease progression while receiving HHI therapy, or having not better than stable disease on HHI therapy after 9 months. Here, health‐related quality of life (QoL) for this patient population is reported.MethodsAdult patients with mBCC were treated with intravenous cemiplimab at a dose of 350 mg every 3 weeks for 5 treatment cycles of 9 weeks/cycle then 4 treatment cycles of 12 weeks/cycle. Patients completed the European Organisation for Research and Treatment of Cancer Quality of Life‐Core 30 (QLQ‐C30) and Skindex‐16 questionnaires at baseline and Day 1 of each cycle. Across Cycles 2 to 9, the overall change from baseline was analyzed using a mixed model with repeated measures. Responder analyses determined clinically meaningful improvement or deterioration (changes ≥10 points) or maintenance across all scales.ResultsPatients reported low symptom burden and moderate‐to‐high functioning at baseline. Maintenance for QLQ‐C30 global health status (GHS)/QoL and across all functioning and symptom scales was indicated by overall mean changes from baseline. Clinically meaningful improvement or maintenance was reported at Cycle 2 for GHS/QoL (77%), functioning scales (77% to 86%), and symptom scales (70% to 93%), with similar proportions of improvement or maintenance at Cycles 6 and 9, excluding fatigue. On the Skindex‐16, clinically meaningful improvement or maintenance was reported across the emotional, symptom, and functional subscales, in 76%–88% of patients at Cycle 2, which were generally maintained at Cycles 6 and 9. Overall mean changes from baseline showed maintenance across these subscales.ConclusionsThe majority of patients treated with cemiplimab reported improvement or maintenance in GHS/QoL and functioning while maintaining a low symptom burden.
Elevated reactive aggression in forebrain‐specific Ccn2 knockout mice
Authors: Chang Ho‐Ching , Ng Chi‐Hou , Chen Yu‐Fu , Wang Yu‐Chun , Yu I‐Shing , Lee Lukas Jyuhn‐Hsiarn , Lee Li‐Jen , Lee Kuang‐Yung 
Published: July 2024

AbstractCellular communication network factor 2 (CCN2) is a matricellular protein that plays important roles in connective tissue. CCN2 is also expressed in the nervous system; however, its role is still unclear. To explore CCN2 function in the brain, we generated forebrain‐specific Ccn2 knockout (FbCcn2 KO) mice. In this study, we examined the behavioral phenotypes of FbCcn2KO mice. Male mice lacking CCN2 in the forebrain exhibited normal locomotion, sensorimotor gating, and social behaviors but signs of anxiety and elevated reactive aggression. We checked the c‐fos expression in aggression‐related brain regions following the resident‐intruder task (RIT), an aggression test. RIT‐induced c‐fos levels in the medial amygdala (MeA) were higher in FbCcn2−/− mice as compared to controls. However, in the prefrontal cortex, RIT‐induced c‐fos levels in FbCcn2−/− mice were lower than controls. Our results suggested in male mice lacking CCN2 in the olfaction‐related regions, olfactory social cues elicit greater signals in the MeA, resulting in greater reactive aggression in the RIT. Further, lacking CCN2 in the prefrontal cortex, the major area related to inhibitory control and emotion regulation, may lead to signs of anxiety and the failure to suppress aggressive behaviors. Our model is useful in elaborating the mechanism underlying reactive aggression and therapeutic strategies.
Zeolite Catalysts for Selective Hydrocracking of Polycyclic Aromatic Hydrocarbons – Structures and Mechanisms
Authors: Dong Qi , Li Ruifeng , Jiao Haijun 
Published: July 2024

AbstractSelective hydrocracking of polycyclic aromatic hydrocarbons (PAHs) from heavy oils and tar to high‐value chemicals such as benzene, toluene, and xylene (BTX) is a promising technology. Due to the lack of comprehensive and rational understanding of the reaction mechanisms, the development and preparation of catalysts and the improvement of catalysis technology are rarely carried out. Since zeolites as crucial solid acid catalyst components in catalytic hydrocracking of PAHs are indispensable, this review systematically analyzed the mechanisms and research advances in hydrogenation, isomerization, and ring‐opening (cracking) on zeolite catalysts. Efficient zeolite catalysts for hydrocracking should have appropriate pore structures for the required diffusivity for reactants and products to avoid secondary polymerization and coke formation, an ideal distribution and strength of acid sites for the formation of the desired carbocation intermediates to achieve the selectivity of products and precisely tunable metal to acid functions to control the competition between (de)hydrogenation and ring‐opening reactions leading to the facilitation of the reaction mechanisms for the desired products. This poses challenges for the research and development of industrial relevant zeolite catalysts.