bluuebunny/crossref_metadata_2025 huggingface dataset:
Comparison of atrial fibrillation prevalence and in-hospital cardiovascular outcomes between patients undergoing allogeneic versus autologous hematopoietic stem cell transplantation: insights from the national inpatient sample
Authors: Krishan Satyam , Asad Zain Ul Abideen , Quiroga Dionisia , Ghazi Sanam M. , Quartermaine Cooper , Braunstein Zachary , Kola-Kehinde Onaopepo , Shaaban Adnan , Habib Alma , Khan Sarah , Cheng Richard , Brammer Jonathan E. , Addison Daniel
Published: July 2024

Hematopoietic stem cell transplantation (HSCT) is a potentially curative therapy for several malignant and non-malignant hematologic conditions. However, patients undergoing HSCT are at increased risk of developing serious cardiovascular events. Whether cardiovascular risks differ by the type of transplantation strategy used, allogeneic versus autologous HSCT, is unknown. Leveraging the National Inpatient Sample (2016–2019), we assessed the incidence of early cardiovascular events by HSCT mode (allogeneic vs autologous). The primary outcome was the incidence of atrial fibrillation (AF). The secondary outcome was the occurrence of any major adverse cardiac events (MACE), defined as acute heart failure, myocardial infarction (MI), symptomatic atrial or ventricular arrhythmia or heart block, and cardiovascular death. Outcomes were compared between those undergoing allogeneic versus autologous HSCT. Multivariable regression, adjusting for cardiovascular and cancer-related factors, was used to define the association between pre-HSCT factors and MACE. We further assessed the effect of acute cardiovascular events on in-patient mortality by calculating adjusted odds ratio (aOR) with corresponding 95% confidence intervals (CI) and p-values. Overall, 64,705 weighted hospitalizations for HSCT were identified, of which 22,655 (35.0%) were allogeneic HSCT and 42,050 (65.0%) were autologous HSCT. The prevalence of AF was 9.1%, and 12.1% for any arrhythmia. In multivariable regression, allogeneic HSCT was associated with higher adjusted odds of peri-HSCT acute heart failure (aOR 2.64; 1.86–3.76; p < 0.0001), QT prolongation (aOR 1.40; 1.04–1.88; p = 0.025), MI (aOR 2.87; 1.16–7.11; p = 0.023), any major cardiovascular complication (aOR 1.16; 1.03–1.32; p = 0.016), and inpatient mortality (aOR 4.87; 3.60–6.58; p < 0.0001). Following cerebrovascular events, AF was the strongest predictor of mortality. Allogeneic HSCT was associated with higher odds of in-hospital cardiovascular complications among patients undergoing HSCT.
Regional variation in social norm nudges
Authors: Goerg Sebastian J. , Pondorfer Andreas , Stöhr Valentina
Published: July 2024

Public support is crucial for the effectiveness of ambitious climate policies, and social norm interventions have been proven effective in fostering support. An open question is which norms should be communicated if support and estimated support for climate policies differ substantially between regions. In two studies, we investigate whether individuals accurately assess the existing support and then explore the impact of national and regional norms on public support. Our results show that the norm on climate policy support is generally misperceived, i.e., the norm is higher than expected. This misperception increases with policy ambition and varies substantially between sub-national regions. Information about the national norm increases support, mainly in regions with below or above-average support. In contrast, interventions with regional norms are ineffective and even backfire in low-support regions. This demonstrates that norm nudges need to consider the regional aspects of the reference and target groups.
Appraisal terpenoids rich Boswellia carterri ethyl acetate extract in binary cyclodextrin oligomer nano complex for improving respiratory distress
Authors: Ibrahim Bassant M. M. , Darwish Asmaa Badawy , Taleb Sally Abou , Mourad Reda M. , Yassen Noha Nazeeh , Hessin Alyaa F. , Gad Shaimaa A. , Mohammed Mona A.
Published: July 2024

Boswellia carterii (BC) resins plants have a long historical background as a treatment for inflammation, as indicated by information originating from multiple countries. Twenty-seven diterpenoids have been identified in ethyl acetate and total methanol BC, comprising seventeen boscartins of the cembrane-type diterpenoids and ten boscartols of the prenylaromadendrane-type diterpenoids. Moreover, twenty-one known triterpenoids have also been found, encompassing nine tirucallane-type, six ursane-type, four oleanane-type, and two lupane-type. The cembrane-type diterpenoids hold a significant position in pharmaceutical chemistry and related industries due to their captivating biological characteristics and promising pharmacological potentials. Extraction of BC, creation and assessment of nano sponges loaded with either B. carterii plant extract or DEX, are the subjects of our current investigation. With the use of ultrasound-assisted synthesis, nano sponges were produced. The entrapment efficiency (EE%) of medications in nano sponges was examined using spectrophotometry. Nano sponges were characterized using a number of methods. Within nano sponges, the EE% of medicines varied between 98.52 ± 0.07 and 99.64 ± 1.40%. The nano sponges' particle sizes varied from 105.9 ± 15.9 to 166.8 ± 26.3 nm. Drugs released from nano sponges using the Korsmeyer-Peppas concept. In respiratory distressed rats, the effects of BC plant extract, DEX salt and their nano formulations (D1, D5, P1 and P1), were tested. Treatment significantly reduced ICAM-1, LTB4, and ILβ 4 levels and improved histopathologic profiles, when compared to the positive control group. Boswellia extract and its nano sponge formulation P1 showed promising therapeutic effects. The effect of P1 may be due to synergism between both the extract and the formulation. This effect was achieved by blocking both ICAM-1 and LTB4 pathways, therefore counteracting the effects of talc powder.
Targeting hyaluronan metabolism-related molecules associated with resistant tumor-initiating cells potentiates chemotherapy efficacy in lung cancer
Authors: Díaz Marco Aurelio , Fusco Mariel , Benítez Constanza Arriola , Gayet Fernando , García Ludmila , Victoria Lucia , Jaramillo Sebastián , Bayo Juan , Zubieta Mariana Rodríguez , Rizzo Manglio M. , Piccioni Flavia , Malvicini Mariana
Published: July 2024

The success of chemotherapy regimens in patients with non-small cell lung cancer (NSCLC) could be restricted at least in part by cancer stem cells (CSC) niches within the tumor microenvironment (TME). CSC express CD133, CD44, CD47, and SOX2, among other markers and factors. Analysis of public data revealed that high expression of hyaluronan (HA), the main glycosaminoglycan of TME, correlated positively with CSC phenotype and decreased disease-free interval in NSCLC patients. We aimed to cross-validate these findings on human and murine lung cancer cells and observed that CD133 + CSC differentially expressed higher levels of HA, HAS3, ABCC5, SOX2, and CD47 (p < 0.01). We modulated HA expression with 4-methylumbelliferone (4Mu) and detected an increase in sensitivity to paclitaxel (Pa). We evaluated the effect of 4Mu + chemotherapy on survival, HA metabolism, and CSC profile. The combination of 4Mu with Pa reduced the clonogenic and tumor-forming ability of CSC. Pa-induced HAS3, ABCC5, SOX2, and CD47 expression was mitigated by 4Mu. Pa + 4Mu combination significantly reduced in vivo tumor growth, enhancing animal survival and restoring the CSC profile in the TME to basal levels. Our results suggest that HA is involved in lung CSC phenotype and chemosensitivity, and its modulation by 4Mu improves treatment efficacy to inhibit tumor progression.
The potential role of robust face representations learned within families when searching for one’s child in a crowd
Authors: Kawachi Yousuke , Murata Aiko , Kitamura Miho S. , Mugitani Ryoko
Published: July 2024

Own child’s face is one of the most socially salient stimuli for parents, and a faster search for it than for other children’s faces may help provide warmer and more sensitive care. However, it has not been experimentally examined whether parents find their child’s face faster. In addition, although own child’s face is specially processed, the search time for own child’s face may be similar to that for other socially salient stimuli, such as own or spouse’s faces. This study tested these possibilities using a visual search paradigm. Participants (parents) searched for their child’s, own, spouse’s, other child’s, same-sex adult’s, or opposite-sex adult’s faces as search targets. Our findings indicate that both mothers and fathers identified their child’s face more quickly than other children’s faces. Similarly, parents found their own and spouse’s faces more quickly than other adults’ faces. Moreover, the search time for family members’ faces increased with the number of faces on the search display, suggesting an attentional serial search. These results suggest that robust face representations learned within families and close relationships can support reduced search times for family members’ faces.
Synthesis, application and molecular docking of modified cellulose with diaminoguanidine as complexing agent for selective separation of Cu (II), Cd (II) and Hg (II) ions from alum sample
Authors: Saad Heba E. , El-Sayed Yusif S. , El-Reash Gaber M. Abu , gaber Mohamed , Hashem Mohamed A.
Published: July 2024

A new modified cellulose with diaminoguanidine (Cel-Gua) synthesized for specific recovery of Cu (II), Cd (II), and Hg (II) from the alum sample. Cellulose was silanized by 3-chloropropyltrimethoxysilane and then was modified with diaminoguanidine to obtain N-donor chelating fibers. Fourier transform-infrared spectroscopy, scanning electron microscopy, X-ray diffraction, zeta potential, electrons disperse X-ray analysis, elemental analyses (C, H and N), and thermogravimetric analysis were used for characterization. Factors influencing the adsorption were thoroughly examined. Under the optimal conditions, the Cel-Gua sorbent displayed maximum adsorption capacities of 94.33, 112.10 and 95.78 mg/g for Cu (II), Cd (II), and Hg (II), respectively. The sorption process of metal ions is equipped by kinetic model PSO and Langmuir adsorption isotherm. The calculated thermodynamic variables confirmed that the adsorption of Cu (II), Cd (II) and Hg (II) by Cel-Gua sorbent is a spontaneous and exothermic process. In our study, we used the molecular operating environment software to conduct molecular docking simulations on the Cel-Gua compound. The results of the docking simulations showed that the Cel-Gua compound displayed greater potency and a stronger affinity for the Avr2 effector protein derived from Fusarium oxysporum, a fungal plant pathogen (code 5OD4). The adsorbent was stable for 7 cycles, thus allowing its safe reutilization.
Identifying strategies to improve adverse drug reporting through key informant interviews among community pharmacists in a developing country
Authors: Nduka Sunday Odunke , Ibe Chiamaka Omelebere , Nwaodu Mercy Adamma , Robert Chana Chapchet
Published: July 2024

Reporting adverse drug reactions (ADRs) is fundamental in improving medication safety. Community pharmacists (CPs) being the first point of contact for individuals seeking healthcare in a community, play a significant role in ADR reporting. However, this has been poorly implemented in many countries including Nigeria. This paper aims to explore stakeholders’ perspectives on current reporting practices and suggest ways to enhance ADR reporting among CPs in Nigeria. This qualitative study employed a purposive sampling approach to identify key informants. Key informant interviews (KIIs) were conducted with 25 carefully selected pharmacists, using a semi-structured interview guide between July 2023 and August 2023. The interview transcripts were analyzed using a thematic content approach. While a low ADR reporting trend was observed among all participating pharmacists, it was notably higher among those with less than five years of experience. The main barriers to ADR reporting, as identified by the interviewed community pharmacists were lack of awareness and knowledge, absence of motivation, and insufficient feedback from National Agency for Food Drug Administration and Control (NAFDAC). Training and awareness campaigns were the most frequently suggested methods for improving ADR reporting. Other proposed strategies included providing motivation, regular feedback, establishing mandatory reporting, and simplifying the reporting process. The study has highlighted the suboptimal ADR reporting practices among CPs in Anambra state. It underscores the significance of training, sensitization, advocacy, and other related interventions as pivotal means to enhance ADR reporting in this group. Furthermore, there is a pressing need for intervention-based studies to delve into and implement these approaches effectively.
Assessing the accuracy and efficacy of multiscale computational methods in predicting reaction mechanisms and kinetics of SN2 reactions and Claisen rearrangement
Authors: Haji Dehabadi Maryam , Saidi Hamid , Zafari Faezeh , Irani Mehdi
Published: July 2024

This study investigates the application of quantum mechanical (QM) and multiscale computational methods in understanding the reaction mechanisms and kinetics of SN2 reactions involving methyl iodide with NH2OH and NH2O−, as well as the Claisen rearrangement of 8-(vinyloxy)dec-9-enoate. Our aim is to evaluate the accuracy and effectiveness of these methods in predicting experimental outcomes for these organic reactions. We achieve this by employing QM-only calculations and several hybrids of QM and molecular mechanics (MM) methods, namely QM/MM, QM1/QM2, and QM1/QM2/MM methodologies. For the SN2 reactions, our results demonstrate the importance of explicitly including solvent effects in the calculations to accurately reproduce the transition state geometry and energetics. The multiscale methods, particularly QM/MM and QM1/QM2, show promising performance in predicting activation energies. Moreover, we observe that the size of the MM active region significantly affects the accuracy of calculated activation energies, highlighting the need for careful consideration during the setup of multiscale calculations. In the case of the Claisen rearrangement, both QM-only and multiscale methods successfully reproduce the proposed reaction mechanism. However, the activation free energies calculated using a continuum solvation model, based on single-point calculations of QM-only structures, fail to account for solvent effects. On the other hand, multiscale methods more accurately capture the impact of solvents on activation free energies, with systematic error correction enhancing the accuracy of the results. Furthermore, we introduce a Python code for setting up multiscale calculations with ORCA, which is available on GitHub at https://github.com/iranimehdi/pdbtoORCA.
Drivers and impact of the 2021 extreme warm event in the tropical Angolan upwelling system
Authors: Imbol Koungue Rodrigue Anicet , Brandt Peter , Prigent Arthur , Aroucha Léo Costa , Lübbecke Joke , Imbol Nkwinkwa Arielle Stela N. , Dengler Marcus , Keenlyside Noel
Published: July 2024

Benguela Niños are extreme warm events that typically occur during the main downwelling season (austral fall) in the tropical Angolan upwelling system when the biological productivity is low. However, the extreme warm event that occurred between April and August 2021 stands out due to its late timing. It occurred and peaked during the main upwelling season in austral winter with sea surface temperature anomalies exceeding 2 °C in the Angola-Benguela area in June 2021. This led to an unprecedented reduction of the net primary production off southern Angola. Both local atmospheric processes and remote influences (via downwelling coastal trapped wave propagations) have contributed to the onset of the extreme warm event in April and its intensification towards the peak phase in June. Moreover, the poleward advection of warm equatorial waters toward the Angola-Benguela area in May 2021 might have contributed to the warming, since the transport of the Angola Current, as estimated from observations, was notably elevated, amounting to 2.1 Sv.
Legionella colonization and 3D spatial location within a Pseudomonas biofilm
Authors: Silva Ana Rosa , Melo Luis F. , Keevil C. William , Pereira Ana
Published: July 2024

Biofilms are known to be critical for Legionella settlement in engineered water systems and are often associated with Legionnaire’s Disease events. One of the key features of biofilms is their heterogeneous three-dimensional structure which supports the establishment of microbial interactions and confers protection to microorganisms. This work addresses the impact of Legionella pneumophila colonization of a Pseudomonas fluorescens biofilm, as information about the interactions between Legionella and biofilm structures is scarce. It combines a set of meso- and microscale biofilm analyses (Optical Coherence Tomography, Episcopic Differential Interference Contrast coupled with Epifluorescence Microscopy and Confocal Laser Scanning Microscopy) with PNA-FISH labelled L. pneumophila to tackle the following questions: (a) does the biofilm structure change upon L. pneumophila biofilm colonization?; (b) what happens to L. pneumophila within the biofilm over time and (c) where is L. pneumophila preferentially located within the biofilm? Results showed that P. fluorescens structure did not significantly change upon L. pneumophila colonization, indicating the competitive advantage of the first colonizer. Imaging of PNA-labelled L. pneumophila showed that compared to standard culture recovery it colonized to a greater extent the 3-day-old P. fluorescens biofilms, presumably entering in VBNC state by the end of the experiment. L. pneumophila was mostly located in the bottom regions of the biofilm, which is consistent with the physiological requirements of both bacteria and confers enhanced Legionella protection against external aggressions. The present study provides an expedited methodological approach to address specific systematic laboratory studies concerning the interactions between L. pneumophila and biofilm structure that can provide, in the future, insights for public health Legionella management of water systems.
Molecular insights into the interactions between PEG carriers and drug molecules from Celastrus hindsii: a multi-scale simulation study
Authors: Ho Thi H. , Tong Hien Duy , Trinh Thuat T.
Published: July 2024

Efficient drug delivery is crucial for the creation of effective pharmaceutical treatments, and polyethylene glycol (PEG) carriers have been emerged as promising candidates for this purpose due to their bio-compatibility, enhancement of drug solubility, and stability. In this study, we utilized molecular simulations to examine the interactions between PEG carriers and selected drug molecules extracted from Celastrus hindsii: Hindsiilactone A, Hindsiiquinoflavan B, Maytenfolone A, and Celasdin B. The simulations provided detailed insights into the binding affinity, stability, and structural properties of these drug molecules when complexed with PEG carriers. A multi-scale approach combining density functional theory (DFT), extended tight-binding (xTB), and molecular dynamics (MD) simulations was conducted to investigate both unbound and bound states of PEG/drug systems. The results from DFT and xTB calculations revealed that the unbound complex has an unfavorable binding free energy, primarily due to negative contributions of delta solvation free energy and entropy. The MD simulations provided more detailed insights into the interactions between PEG and drug molecules in water solutions. By integrating the findings from the multi-scale simulations, a comprehensive picture of the unbound and bound states of PEG and drug systems were obtained. This information is valuable for understanding the molecular mechanisms governing the binding of drugs in PEG-based delivery platforms, and it contributes to the rational design and optimization of these systems.
Corneal nerve fiber morphology following COVID-19 infection in vaccinated and non-vaccinated population
Authors: Szalai Eszter , Nagy Katalin , Kolkedi Zsofia , Csutak Adrienne
Published: July 2024

To examine corneal subbasal nerve changes in patients who received vaccination against SARS-CoV-2 virus and underwent COVID-19 infection compared to infected non-vaccinated patients and healthy controls. Twenty-nine eyes of 29 vaccinated patients (mean age: 36.66 ± 12.25 years) within six months after PCR or Ag test proven COVID-19 infection and twenty-eight eyes of 28 age-matched infected, non-vaccinated patients (mean age: 42.14 ± 14.17 years) were enrolled. Twenty-five age-matched healthy individuals (mean age: 47.52 ± 18.45 years) served as controls. In vivo confocal microscopy (Heidelberg Retina Tomograph II Rostock Cornea Module, Germany) was performed in each group. Corneal subbasal nerve plexus morphology and corneal dendritic cells (DC) were evaluated. Significantly higher corneal nerve fiber density (P < 0.001), nerve branch density (P < 0.001), nerve fiber length (P < 0.001), total branch density (P = 0.007), nerve fiber area (P = 0.001) and fractal dimension (P < 0.001) values were observed in vaccinated patients after COVID-19 infection compared to the non-vaccinated group. Significantly higher DC density was observed in the non-vaccinated group compared to the control group (P = 0.05). There was a statistically significant difference in the size of mature DCs (P < 0.0001) but the size of immature DCs did not differ significantly among the 3 groups (P = 0.132). Our results suggest that SARS-CoV-2 vaccination may have a protective effect against the complications of COVID-19 disease on the corneal subbasal nerve fibers.
Targeting monocytic Occludin impairs transendothelial migration and HIV neuroinvasion
Authors: Brychka Diana , Ayala-Nunez Nilda Vanesa , Dupas Amandine , Bare Yonis , Partiot Emma , Mittelheisser Vincent , Lucansky Vincent , Goetz Jacky G , Osmani Naël , Gaudin Raphael
Published: July 2024

Transmigration of circulating monocytes from the bloodstream to tissues represents an early hallmark of inflammation. This process plays a pivotal role during viral neuroinvasion, encephalitis, and HIV-associated neurocognitive disorders. How monocytes locally unzip endothelial tight junction-associated proteins (TJAPs), without perturbing impermeability, to reach the central nervous system remains poorly understood. Here, we show that human circulating monocytes express the TJAP Occludin (OCLN) to promote transmigration through endothelial cells. We found that human monocytic OCLN (hmOCLN) clusters at monocyte-endothelium interface, while modulation of hmOCLN expression significantly impacts monocyte transmigration. Furthermore, we designed OCLN-derived peptides targeting its extracellular loops (EL) and show that transmigration of treated monocytes is inhibited in vitro and in zebrafish embryos, while preserving vascular integrity. Monocyte transmigration toward the brain is an important process for HIV neuroinvasion and we found that the OCLN-derived peptides significantly inhibit HIV dissemination to cerebral organoids. In conclusion, our study identifies an important role for monocytic OCLN during transmigration and provides a proof-of-concept for the development of mitigation strategies to prevent monocyte infiltration and viral neuroinvasion.
Advanced 1D heterostructures based on nanotube templates and molecules
Authors: Allard Charlotte , Alvarez Laurent , Bantignies Jean-Louis , Bendiab Nedjma , Cambré Sofie , Campidelli Stephane , Fagan Jeffrey A. , Flahaut Emmanuel , Flavel Benjamin , Fossard Frédéric , Gaufrès Etienne , Heeg Sebastian , Lauret Jean-Sebastien , Loiseau Annick , Marceau Jean-Baptiste , Martel Richard , Marty Laëtitia , Pichler Thomas , Voisin Christophe , Reich Stephanie , Setaro Antonio , Shi Lei , Wenseleers Wim
Published: July 2024

Nanotubes as a versatile platform for molecular organization in 1D.
FGF18 encoding circular mRNA-LNP based on glycerolipid engineering of mesenchymal stem cells for efficient amelioration of osteoarthritis
Authors: Huang Ke , Liu Xiaoyun , Qin Haitang , Li Yingwen , Zhu Jiafeng , Yin Bo , Zheng Qijun , Zuo Chijian , Cao Hui , Tong Zhenbo , Sun Zhenhua
Published: July 2024

TG6A-LNP loading with FGF18 circular mRNA-engineered mesenchymal stem cells for healing of osteoarthritis.
Multiple energy dissipation modes in dynamic polymer networks with neutral and ionic junctions
Authors: Jang Seongon , Schroeder Charles M. , Evans Christopher M.
Published: July 2024

Networks with controlled ratios of neutral and ionic dynamic crosslinks were prepared and demonstrate multiple damping modes.
Fluoride scavengeable Sb2O3-functionalized poly(imide) separators for prolonged cycling of lithium-ion batteries
Authors: Park Juhwi , Heo Ji Seong , Park Sung Joon , Kim Ki Jae , Yim Taeeun
Published: July 2024

A mechanically, thermally, and electrochemically stable poly(imide)-based separator is developed by employing a task-specific coating precursor, Sb2O3, via a one-step modification process.
Enhanced organic dye adsorption and photocatalytic activity through a metal–organic framework featuring heptanuclear/binuclear clusters and cage cavities
Authors: Chen Xi , Chen Zi-tong , Zhu Feng , Chen Yuan , Liu Ao-gang , Yin Xue , Chen Zi-ke , Li Bao
Published: July 2024

By utilizing the organic linker containing two functional groups, bi-functional Cu-MOF was explored, illustrating potential application in environmental treatment.
Multivalency-induced structural variations of 2D selenium nanosheets: facile solution-phase synthesis and optical properties
Authors: V. M. Swathi , K. Arjun , Rajan Anju , Chatanathodi Raghu , Balasubramanian Karthikeyan , Anappara Aji A.
Published: July 2024

We report the experimental realization of 2D α-selenene (α-Se) and β-selenene (β-Se) from bulk selenium via a simple solution-phase synthesis method.
Investigating the interplay of hydrogen transfer, protolytic cracking, and dehydrogenation reactions over faujasite zeolites by using isooctane conversion as a probe
Authors: Abdul Rahman Nabihan , de Paula Nilson F. , Nguyen Phu Huy , Bababrik Reda , Alvarez Walter E. , Wulfers Matthew J. , Crossley Steven P. , Resasco Daniel E.
Published: July 2024

Methods for quantifying the rates of protolytic cracking, hydrogen transfer, and dehydrogenation reactions over FAU zeolites using isooctane cracking as a probe.
Aza-metallacycles with a heptavalent Re (d0) center
Authors: Wang Qianhang , Wang Yarong , Zhao Yue , Li Yang , Jiang Wenfeng , Bai Wei
Published: July 2024

Conjugated Re(vii) aza-metallacycles have been isolated from the oxidation of alkenyl amino Re(v) complexes. The 5MR d0-rhenacycle is nonaromatic.
Lead optimisation of OXS007417: in vivo PK profile and hERG liability modulation to optimise a small molecule differentiation agent for the potential treatment of acute myeloid leukaemia
Authors: Cogswell Thomas J. , Josa-Culleré Laia , Zimmer David , Galan Sébastien R. G. , Jay-Smith Morgan , Harris Kate S. , Bataille Carole J. R. , Jackson Thomas R. , Zhang Douzi , Davies Stephen G. , Vyas Paresh , Milne Thomas A. , Wynne Graham M. , Russell Angela J.
Published: July 2024

The optimisation of a class of AML differentiation agents is described to show improved potency, solubility and stability, reduced off target toxicity, and tumour regression in a murine model in vivo.
The mechanisms behind the extreme susceptibility of photon avalanche emission to quenching
Authors: Majak Martyna , Misiak Małgorzata , Bednarkiewicz Artur
Published: July 2024

Extreme susceptibility of photon avalanche (PA) emission to resonant energy transfer-based quenching was demonstrated and explained, which should enable developing novel luminescence reporting technologies and ultrasensitive sensing.
Exposing coordination-unsaturated Co sites in Co-MOF for efficient photocatalytic water oxidation
Authors: Zhou Jie-Yi , Guan Xin-Yu , Zhang Hui-Ping , Luo Dong , Wang Xusheng , Zhou Xiao-Ping , Li Dan
Published: July 2024

Two metal–organic framework catalysts with different cobalt coordination environments demonstrate the importance of coordinated-unsaturated metal sites for photocatalytic water oxidation.
Molecular simulation of [P8883][Tf2N] ionic liquid decorated silica in 6FDA-ODA based mixed matrix membrane for enhanced CO2/CH4 separation
Authors: Darban Mehtab Ali , Lock Serene Sow Mun , Ilyas Suhaib Umer , Kang Dun-Yen , Othman Mohd Hafiz Dzarfan , Yiin Chung Loong , Waqas Sharjeel , Bashir Zunara
Published: July 2024

A computational molecular simulation approach to design hybrid membrane having [P8883][Tf2N] ionic liquid decorated silica as filler and 6FDA-ODA as the polymer for enhanced carbon dioxide separation from methane based on solution-diffusion mechanism.
Ho3+ codoping of GGAG:Ce: a detailed analysis of acceleration of scintillation response and scintillation efficiency loss
Authors: Páterek Juraj , Boháček Pavel , Trunda Bohumil , Babin Vladimir , Švejkar Richard , Jurek Karel , Rohlíček Jan , Nikl Martin
Published: July 2024

In this study, we investigate the effects of Ho3+ codoping on the luminescence and scintillation properties of GGAG:Ce, with a particular focus on timing properties and scintillator efficiency.
Synthesis of novel fatty acid 3,4-dihydropyrimidin-2-(1H)-one and antitumoral activity against breast and gastric cancer cells
Authors: Rios E. A. M. , Dea C. M. , dos Santos E. R. F. B. , D'Oca M. G. M. , Rampon D. S. , Nachtigall F. M. , Santos L. S. , Guzman L. , Moore-Carrasco R. , Rebolledo-Mira D. , D'Oca. C. R. M.
Published: July 2024

Monastrol is a cell-permeable molecule recognized as an inhibitor of mitotic kinesin Eg5, that is over-expressed in tumor cells and is a very promising target for developing new drugs for cancer disease.
Enhanced photocatalytic removal of bromate in drinking water by Au/TiO2 under ultraviolet light
Authors: Xu Ying , Yu Shuili , Huang Cong , Xu Zheng
Published: July 2024

In this study, a novel Au/TiO2 photocatalyst was prepared for the reduction of bromate. This new method can be combined with UV disinfection, which is very convenient for integrating this new method in current setting of water plants.
Zn(OTf)2-catalyzed intra- and intermolecular selenofunctionalization of alkenes under mild conditions
Authors: Qi Cong , Lu Zhaogong , Gu Yuyang , Bao Xiaofeng , Xiong Biao , Liu Gong-Qing
Published: July 2024

A mild and general protocol involving amino- and oxyselenation of diverse alkenes for the synthesis of organoselenium compounds has been developed through an environmentally friendly zinc-catalyzed selenofunctionalization reaction.
Access to distal biaxial atropisomers by iridium catalyzed asymmetric C–H alkylation
Authors: Hu Xueqing , Zhao Yunxu , He Tong , Niu Caoyue , Liu Feipeng , Jia Wei , Mu Yi , Li Xingwei , Rong Zi-Qiang
Published: July 2024

Herein, we report an iridium-catalyzed asymmetric C–H activation combined with a desymmetrization strategy for synthesizing distal biaxial atropisomers with excellent stereoselectivity, displaying promising photophysical and chiroptical properties.
Dual inhibitors of Pseudomonas aeruginosa virulence factors LecA and LasB
Authors: Metelkina Olga , Konstantinović Jelena , Klein Andreas , Shafiei Roya , Fares Mario , Alhayek Alaa , Yahiaoui Samir , Elgaher Walid A. M. , Haupenthal Jörg , Titz Alexander , Hirsch Anna K. H.
Published: July 2024

Dual inhibitors of two key virulence factors of Pseudomonas aeruginosa, the lectin LecA and the protease LasB, open up an opportunity in the current antimicrobial-resistance crisis.
Thianthrene/TfOH-catalyzed electrophilic halogenations using N-halosuccinimides as the halogen source
Authors: Shi Haofeng , Zhang Jingran , Li Xuemin , He Jiaxin , Sun Yuli , Wu Jialiang , Du Yunfei
Published: July 2024

A thianthrene (TT)/TfOH-catalyzed electrophilic halogenation has been developed, enabling broad substrate applicability and diverse halogenation types via the generation of a TT-based halogenated thianthrenium salt.
Sustainable, upscaled synthesis of pinene-derived (meth)acrylates and their application as high Tg monomers in styrene/acrylic-based bioderived copolymer coatings
Authors: Pin-Nó María , Jacob Philippa L. , Taresco Vincenzo , Kastelijn Maud , Nabuurs Tijs , Surti Chandres , Bilney John , Daly John , Keddie Daniel J. , Howdle Steven M. , Stockman Robert A.
Published: July 2024

Here we report the scaled-up synthesis of α-pinene-derived monomers, using less hazardous/toxic reagents. The application of these terpene-derived monomers as high Tg components in copolymer coatings with high biobased content is also investigated.
Double-shelled, rattle-architecture covalent organic framework: harnessing morphological manipulation for enhanced synergistic multi-drug chemo-photothermal cancer therapy
Authors: Rahmani Khalili Nafiseh , Badiei Alireza , Pirkani Zanyar , Mohammadi Ziarani Ghodsi , Vojoudi Hossein , Golmohamadi Amir , Varma Rajender S.
Published: July 2024

DOX/DTX-loaded RCOF@PDA–PEG–FA for concurrent in vivo dual drug therapy along with photothermal cancer therapy.
Bright luminescence of new low-melting copper(i) chlorides with compact organic cations
Authors: Belikova Daria E. , Fateev Sergey A. , Khrustalev Victor N. , Kozhevnikova Vladislava , Ordinartsev Artem A. , Dzuban Alexander V. , Goodilin Eugene A. , Tarasov Alexey B.
Published: July 2024

In this paper, we comprehensively studied two ACl/CuCl systems with dimethylammonium (DMA+) and acetamidinium (Ac+) organic cations and proved the formation of five new crystalline phases: DMACu2Cl3, DMACuCl2, DMA4[Cu2Cl6], DMA3CuCl4, and AcCuCl2.
Accurate & cheap calculations of the lowest triplet state energy: an experimentalist's guide
Authors: Tayebjee Murad J. Y. , Lee Kin Long Kelvin , Schmidt Timothy W.
Published: July 2024

We demonstrate that the lowest triplet energy of many technologically relevant molecules can be inexpensively calculated. This will be particularly useful for triplet–triplet annihilation and singlet fission applications.
Enhanced NIR emission and thermal stability of La2MgSnO6:Mn4+,Ni2+via energy transfer
Authors: Liu Yuhao , Dou Cong , Dou Fan , Zhang Zihan , Gao Xuan , Zhang Hongzhe , Wang Sitong , Wang Xiaoming , Jiao Huan
Published: July 2024

In this study, we report a novel near-infrared fluorescent material La2MgSnO6:Mn4+,Ni2+. The energy transfer from Mn4+ to Ni2+ results in a significant improvement in thermal stability and emission intensity of Ni2+ luminescence.
Regulation of Rubisco activity by interaction with chloroplast metabolites
Authors: Lobo Ana K.M. , Orr Douglas J. , Carmo-Silva Elizabete
Published: July 2024

Rubisco activity is highly regulated and frequently limits carbon assimilation in crop plants. In the chloroplast, various metabolites can inhibit or modulate Rubisco activity by binding to its catalytic or allosteric sites, but this regulation is complex and still poorly understood. Using rice Rubisco, we characterised the impact of various chloroplast metabolites which could interact with Rubisco and modulate its activity, including photorespiratory intermediates, carbohydrates, amino acids; as well as specific sugar-phosphates known to inhibit Rubisco activity - CABP (2-carboxy-d-arabinitol 1,5-bisphosphate) and CA1P (2-carboxy-d-arabinitol 1-phosphate) through in vitro enzymatic assays and molecular docking analysis. Most metabolites did not directly affect Rubisco in vitro activity under both saturating and limiting concentrations of Rubisco substrates, CO2 and RuBP (ribulose-1,5-bisphosphate). As expected, Rubisco activity was strongly inhibited in the presence of CABP and CA1P. High physiologically relevant concentrations of the carboxylation product 3-PGA (3-phosphoglyceric acid) decreased Rubisco activity by up to 30%. High concentrations of the photosynthetically derived hexose phosphates fructose 6-phosphate (F6P) and glucose 6-phosphate (G6P) slightly reduced Rubisco activity under limiting CO2 and RuBP concentrations. Biochemical measurements of the apparent Vmax and Km for CO2 and RuBP (at atmospheric O2 concentration) and docking interactions analysis suggest that CABP/CA1P and 3-PGA inhibit Rubisco activity by binding tightly and loosely, respectively, to its catalytic sites (i.e. competing with the substrate RuBP). These findings will aid the design and biochemical modelling of new strategies to improve the regulation of Rubisco activity and enhance the efficiency and sustainability of carbon assimilation in rice.
Walking along sulfation pathways – a personal journey
Authors: Mueller Jonathan Wolf , Gage John
Published: July 2024

Sulfation pathways are understood as the non-reductive arm of sulfur biology. It is all about the making and breaking of biological sulfate esters. They have been the subject of our research for many years. Putting a negatively charged sulfate group on small molecules, on larger proteins or on humongously large sugar chains changes the chemical properties of these molecules immensely. Hence, sulfation pathways have an impact on biological processes as diverse as detoxification of ingested substances, steroid signalling, protein interaction, bio-mineralization and ageing. Traditionally, there wasn’t a ‘sulfation community’, as the subject was dealt with as a marginal matter at more general biochemical meetings. However, a growing sulfation community has recently been forged. This article showcases the achievements to highlight sulfation pathways in Science–Art (SciArt) projects.
3-chymotrypsin-like protease in SARS-CoV-2
Authors: Al Adem Kenana , Ferreira Juliana C. , Villanueva Adrian J. , Fadl Samar , El-Sadaany Farah , Masmoudi Imen , Gidiya Yugmee , Gurudza Tariro , Cardoso Thyago H.S. , Saksena Nitin K. , Rabeh Wael M.
Published: July 2024

Coronaviruses constitute a significant threat to the human population. Severe acute respiratory syndrome coronavirus-2, SARS-CoV-2, is a highly pathogenic human coronavirus that has caused the coronavirus disease 2019 (COVID-19) pandemic. It has led to a global viral outbreak with an exceptional spread and a high death toll, highlighting the need for effective antiviral strategies. 3-Chymotrypsin-like protease (3CLpro), the main protease in SARS-CoV-2, plays an indispensable role in the SARS-CoV-2 viral life cycle by cleaving the viral polyprotein to produce 11 individual non-structural proteins necessary for viral replication. 3CLpro is one of two proteases that function to produce new viral particles. It is a highly conserved cysteine protease with identical structural folds in all known human coronaviruses. Inhibitors binding with high affinity to 3CLpro will prevent the cleavage of viral polyproteins, thus impeding viral replication. Multiple strategies have been implemented to screen for inhibitors against 3CLpro, including peptide-like and small molecule inhibitors that covalently and non-covalently bind the active site, respectively. In addition, allosteric sites of 3CLpro have been identified to screen for small molecules that could make non-competitive inhibitors of 3CLpro. In essence, this review serves as a comprehensive guide to understanding the structural intricacies and functional dynamics of 3CLpro, emphasizing key findings that elucidate its role as the main protease of SARS-CoV-2. Notably, the review is a critical resource in recognizing the advancements in identifying and developing 3CLpro inhibitors as effective antiviral strategies against COVID-19, some of which are already approved for clinical use in COVID-19 patients.
Low‐carbon economic operation of multi‐energy microgrid based on multi‐level robust optimisation
Authors: He Wenwen , Wu Xiong , Li Xiaofei , He Mingkang , Cao Binrui , Wang Xiuli
Published: July 2024

The economic and low‐carbon operation strategy of multi‐energy microgrids (MEM) has become an important research topic in smart grids. The operation of MEM is affected by uncertain factors from renewable energy and internal load. To handle uncertainties from both source and load sides, the authors propose a novel worst‐case‐and‐probability uncertainty sets and a novel worst‐expectation min‐max‐max‐min two‐stage four‐level robust optimisation (RO) model considering stepped carbon trading for MEM. This four‐level RO model is a more generalised model compared with the traditional two‐stage RO and distributionally robust optimisation based models. First, the unsolvable original four‐level model is decoupled into a master problem and a sub‐problem (SP). Second, Karush–Kuhn–Tucker condition is applied to convert SP into a solvable problem. Third, column and constraint generation (C&CG) algorithm is employed to solve the reformulated four‐level RO. Finally, the effectiveness of the proposed model and solution method is verified by case studies. The results indicate that the convergence behaviour of this solution method is excellent. The MEM operator can select appropriate robustness factors and comprehensive norms to control its conservatism level. Besides, MEM could reduce carbon emissions by participating in carbon trading and installing carbon capture devices.
A new fault location method for high‐voltage transmission lines based on ICEEMDAN‐MSA‐ConvGRU model
Authors: Jia Taorong , Yao Lixiao , Yang Guoqing
Published: July 2024

Given the complex form of distribution line faults, the accuracy of fault location using traditional artificial intelligence networks needs to be further improved. Here, a combined fault location method is proposed for a 110 kV distribution line based on the improved complete ensemble empirical mode decomposition with adaptive noise (ICEEMDAN), mantis search algorithm (MSA), and convolutional gate recurrent unit (ConvGRU). Firstly, the study used the ICEEMDAN algorithm to decompose the signals and discard the high‐frequency signals with low correlation so as to achieve the purpose of noise cancellation. Then, the study used the root mean square error (RMSE) of the ConvGRU model training as the adaptation value, optimized the internal parameters of the model using the MSA algorithm, and obtained a combined fault locating model. By using the proposed model, the effects of the fault form and transition impedance changes on the location accuracy were analysed, and the location accuracy was compared with other artificial intelligence methods. The location accuracy index showed that the proposed model had a better convergence speed of training error than the traditional model. Also, the RMSE of the localization results was reduced by 50%, with a higher fault location accuracy.
A simulation‐based impact assessment of autonomous vehicles in urban networks
Authors: Sadid Hashmatullah , Antoniou Constantinos
Published: July 2024

The behavioural differences between autonomous vehicles (AVs) and human‐driven vehicles (HDVs) can significantly impact traffic efficiency, safety, and emissions. Simulation‐based impact assessments using microscopic traffic models often modify car‐following (CF) and lane‐changing (LC) configurations to differentiate AVs from HDVs. Typically, researchers adjust CF model parameters to replicate AV driving behaviour, but these assumptions can lead to varying conclusions on AV impacts. The scope of each study (e.g., freeways, highways, urban links, intersections) also influences the outcomes. This research conducts an impact assessment utilizing optimized AV driving behavior rather than assumptions on a city network level (Munich) using a simulation‐based platform. The particle swarm optimization (PSO) algorithm is used to calibrate the base model and run simulation experiments under various penetration rates (PRs) and demand scenarios. Results show significant safety improvements throughout the network under higher PRs, while lower PRs might lead to deteriorating safety. At 100% AV PR, the total number of conflicts decreased by around 25% compared to a fully HDV environment. Considering AVs' sensing capabilities, additional safety improvements are found in almost any AV PR. However, AVs might not improve traffic efficiency; in some cases, they may slightly increase average network travel time, though this change is minimal.
Continuous wave operation of broad area and ridge waveguide laser diodes at 626 nm
Authors: Mauerhoff Felix , Senel Oktay , Wenzel Hans , Maaßdorf André , Boschker Jos , Glaab Johannes , Paschke Katrin , Tränkle Günther
Published: July 2024

The authors present continuous wave (CW) high‐power broad area and ridge waveguide lasers with laser emission at 626 nm at room temperature. For this, the authors employ GaAs‐based diode lasers in the AlGaInP system for laser emission at 626 nm at room temperature. The laser structure is grown on three‐inch wafers by metal organic vapour phase epitaxy. Broad area and ridge waveguide lasers are fabricated. Pulsed broad area laser characterisation on bar level shows laser operation at 20 C heat sink temperature. The authors measured peak lasing wavelengths as short as 625 nm and total maximum output power of both facets up to 1.4 W at an injection current of 2 A. Both, broad area and ridge waveguide lasers show laser operation and CW excitation at room temperature. The ridge waveguide lasers emit output powers of over 90 mW at 626 nm at a maximum injection current of 200 mA with a nearly diffraction‐limited beam profile.
Concurrent PV production and consumption load forecasting using CT‐Transformer deep learning to estimate energy system flexibility
Authors: Zarghami Mohammad , Niknam Taher , Aghaei Jamshid , Nezhad Azita Hatami
Published: July 2024

The integration of renewable energy sources (RESs) into power systems has increased significantly due to technical, economic, and environmental factors, necessitating greater flexibility to manage variable consumption loads and renewable energy generation. Accurate forecasting of solar energy production and consumption load is critical for enhancing power system flexibility. This study introduces a novel deep learning model, a spatial‐temporal hybrid convolutional‐transformer (CT‐Transformer) network with unique features and extended memory capacity. Additionally, a flexibility index (FI) is introduced to evaluate power system flexibility (PSF) based on the forecasting results. The CT‐Transformer forecasts PSF for the next 24 and 168 hours, using the FI to evaluate PSF based on forecasting results. The input data includes meteorological, solar energy production, load demand, and pricing data from France, comprising hourly data from 2015 and 2016 (about 17,520 entries). Data preprocessing involves correcting incomplete and irrelevant segments. The CT‐Transformer's performance is compared to other deep learning techniques, showing superior results with the lowest prediction error (2.5%) and a maximum error of 10.1% (MAE). It also achieved a prediction error of 0.08% for system flexibility, compared to the highest error of 0.96%. This research highlights the CT‐Transformer's potential for accurate RES and load forecasting and PSF evaluation.
Obtaining asepticin vitroculture ofHydrangea paniculata‘Samarskya Lydia’
Authors: Zaripova Alfiya
Published: July 2024

Techniques for obtaining sterile culture in vitroHydrangea paniculata'Samarskaya Lydia' have been developed. The highest number of viable (92%) explants with a minimum of infected and necrotic ones was obtained by sequential treatment of apical and axillary buds from spring regrowth shoots in 3% hydrogen peroxide solution for 3 minutes and 7% sodium hypochlorite solution for 4 minutes. The selected Anderson nutrient medium containing BAP at a concentration of 5.0 mg/l and IAA – 1.0 mg/l is the most preferable for regeneration of shoots with a propagation coefficient of 6.