bluuebunny/crossref_metadata_2025_split huggingface dataset:
Channel Engineering of a Glutamate Exporter
Authors: Nie Zhihua , Liu Pi , Yew Maxine , Shen Jie , Sun Jibin , Schwaneberg Ulrich , Zheng Ping , Zhu Leilei 
Published: September 2024

AbstractMechanosensitive channel MscCG2 is involved in glutamate excretion in most C. glutamicum strains. Improving the excretion efficiency of MscCG2 is beneficial to the production of glutamate. In this study, structure‐based rational design was carried out to obtain an improved efflux ability of exporter MscCG2 and its mechanistic advance via two strategies: widening the channel entrance for smoother entry of glutamate and reducing the electronegativity at the entrance of the channels to minimize the rejection of negatively charged glutamate entry. The designed variants were found to enhance glutamate excretion by 2 to 3.3‐fold in the early phase and 1.1‐fold to 1.5‐fold in the late phase of fermentation. The enhanced glutamate excretion was further confirmed by using glutamate toxic analog 4‐fluoroglutamate (4‐FG) and Glu‐Glu peptide uptake and glutamate export assay. Molecular dynamic (MD) simulations revealed that the amino acid substitutions indeed enlarged the channel entrance and reduced the repulsion of glutamate when entering the channel. The finding of this study is important for understanding the underlying structure‐function relationship and the mechanism of glutamate secretion to improve glutamate efflux efficiency of glutamate exporter.
Kidney disease, diabetes, and diameter stenosis predict Rotablation bailout in modified balloon application for severely calcified coronary lesions
Authors: Felbel Dominik , Fattom Ali , Fechter Isabella , Paukovitsch Michael , Stephan Tilman , Gröger Matthias , Keßler Mirjam , Schneider Leonhard , Mörike Johannes , Gonska Birgid , Imhof Armin , Rottbauer Wolfgang , Buckert Dominik , Markovic Sinisa 
Published: September 2024

AbstractBackgroundModified balloon (MB) treatment in severely calcified coronary artery lesions is an established technique. However, some lesions require Rotablation (RA) as bailout strategy.AimsThis study aimed to assess predictors of switch from MB to RA and its impact on procedural and midterm outcomes.MethodsFour hundred and eighty‐three consecutive patients were included undergoing MB treatment (n = 204) with a scoring or cutting balloon, or upfront RA treatment (n = 279) serving as control cohort. Strategy switch from MB to RA was performed in 19 of 204 patients. Procedural success was defined as successful stent implantation and TIMI III flow.ResultsIn the MB cohort, median age was 72 [63−78] years, 75.5% were male and 42.1% had acute coronary syndrome. Procedure success was achieved in 89.4% of the switch group versus 98.4% of the MB only group (p < 0.001) and in 96.4% of the RA cohort. In the switch group, periprocedural complications (31.6% vs. 8.1% vs. 11.8%, p = 0.007), radiation dose (149 [126–252] vs. 59 [30–97] vs. 102 [59–156] Gcm2; p < 0.001) and contrast volume (250 [190–250] vs. 190 [150–250] vs. 195 [190–‐250] mL; p < 0.001) were significantly higher. Diabetes (OR 3.8, 95% CI 1.1–13.9, p = 0.042), chronic kidney disease stage 4 or 5 (OR 19.0, 95% CI 3.3–108.6, p < 0.001) and pronounced calcification resulting in higher angiographic diameter stenosis (OR 1.13, 95% CI 1.1–1.2, p = 0.001) independently predicted strategy switch. Midterm results were not affected by strategy switch regarding 1‐year target lesion revascularization rates (86% vs. 89% vs. 89%; log‐rank p = 0.95).ConclusionPrimary RA strategy might be considered in patients with severely calcified coronary artery lesions with high angiographic diameter stenosis, diabetes or impaired renal function due to increased periprocedural complication rates, radiation dose, and contrast volume following strategy switch.
Diabetes and mortality risk in patients undergoing coronary angiography: The KARDIO study
Authors: Laukkanen Jari A. , Kunutsor Setor K. , Immonen Jaakko , Hernesniemi Jussi , Karvanen Juha , Eskola Markku ,   KARDIO study group
Published: September 2024

AbstractBackgroundDiabetes is an established risk factor for adverse cardiovascular outcomes including mortality, but the relationship between diabetes and mortality risk in the presence of the extensive or diffuse form of coronary artery disease (CAD) is controversial.AimsWe evaluated the association between diabetes and mortality risk in patients who underwent coronary angiography using a real‐life clinical database.MethodsWe utilized the KARDIO registry, which comprised data on demographics, prevalent diseases, including diabetes status, cardiovascular risk factors, coronary angiographies, and other interventions in 79,738 patients. Hazard ratios (HRs) (95% confidence intervals [CIs]) for the association between prevalent diabetes and all‐cause mortality were estimated.ResultsDuring a median follow‐up of 5.5 years, 11,896 all‐cause deaths occurred. In analyses adjusted for age, smoking status, hypertension, family history of CAD, dyslipidaemia, urgency of intervention, body mass index, sex, and sex‐age interaction, the HR (95% CI) for mortality comparing diabetes with no diabetes was 1.44 (1.38, 1.50). Following additional adjustment for the degree of CAD (1–3 vessels disease) as confirmed by angiography, the HR (95% CI) for mortality remained similar 1.43 (1.36, 1.49). The association did not vary significantly across several relevant clinical characteristics except for a stronger association in those with a family history of CAD than those without (p = 0.034) and former smokers than nonsmokers (p = 0.046).ConclusionIn patients undergoing coronary angiography, diabetes is associated with an increased mortality risk, independent of several risk factors including the degree of CAD. The association may be modified by family history of CAD and smoking status.
Differential Sensing Approach as a Pattern‐based Discrimination for Biological Samples
Authors: Jo Seon‐Beom , Lee Jung Hoon , Lee Jane , Oh Mi Mi , Lee Jun‐Seok 
Published: September 2024

AbstractThe differential sensing approach uses fingerprint patterning to distinguish uncharacterized biological samples. Inspired by natural sensory systems, an array of cross‐reactive sensors generates unique response fingerprint depending on the samples. Until today, this array system has been developed using various materials, including the library of surface‐charged nanoparticles and chemosensors. Many differential array systems have demonstrated accurate identification of bacterial species, viral subtypes, and cancer cells, as well as distinguishing disease states in blood or urine. This capability is particularly important for distinguishing between normal and abnormal states when specific marker molecules have not yet been identified, providing a powerful diagnostic tool. In this concept, we summarized representative outcomes of differential sensing applications for biological sample discrimination.
From color naming to color perception: Cross‐linguistic differences of the chromatic information processing in monolingual and bilingual speakers
Authors: Simoncelli Camilla , Gréa Philippe , Kihlstedt Maria 
Published: September 2024

AbstractThere has been long running debate about the interaction of language and perception. In this context, bilingual people have often shown benefits, due to their double‐active linguistic system, in cognitive functions, like inhibition, attention, and memory, which are central for visual perception. Color naming and categorization are domains for studying cross‐linguistic effects, which arise from conceptual and perceptual variations across speakers of different languages. In this study, we compared the ‘blue’ lexicon of highly proficient French‐Italian bilinguals to monolingual speakers of the corresponding languages. Prior studies have shown that Italian has two basic color terms for the blue area of color space: one denotes light blue hues (azzurro) and the other dark blue hues (blu), whilst French, with only one basic term bleu, lacks this distinction. We used a Stroop test to probe differences in perception and categorization of blue in bi‐ and monolingual speakers. We found that Italian monolinguals name the ink color more accurately and more rapidly when the word blu is rendered in dark blue ink (corresponding to the word blu) than when it is printed in light blue ink (corresponding to azzurro), since the latter represents an incongruent condition for them. This ‘category effect’ does not exist for French monolingual speakers. Our bilinguals' results demonstrate that, despite the emergence of a specific in‐between perceptual behavior, bilinguals generally performed like Italian monolinguals. These outcomes confirm the hypothesis that their second language categories (Italian) dominate their native language (French), attesting that lexical distinctions influence perceptual faculties in general. However, the ratio of the interference effect (longer reaction times for incongruent stimuli compared to control stimuli) and the facilitation effect (shorter reaction times for congruent stimuli compared to control stimuli) is not the same for bilinguals and monolinguals. The highest magnitude in the facilitation effect was revealed for bilinguals, whereas the highest magnitude in the interference effect was revealed for Italian monolingual speakers. This phenomenon adds evidence to the existence of enhanced bilingual cognitive control abilities.
A Computational Analysis of the Proton Affinity and the Hydration of TEMPO and Its Piperidine Analogs
Authors: Shiroudi Abolfazl , Śmiechowski Maciej , Czub Jacek , Abdel‐Rahman Mohamed A. 
Published: September 2024

AbstractThe study investigated the impact of protonation and hydration on the geometry of nitroxide radicals using B3LYP and M06‐2X methods. Results indicated that TEMPO exhibited the highest proton affinity in comparison to TEMPOL and TEMPONE. Two pathways contribute to hydrated protonated molecules. TEMPO shows lower first enthalpies of hydration (ΔH1–M), indicating stronger H‐bonding interactions, while TEMPONE shows higher values, indicating weaker interactions with H2O. Solvent effects affect charge distribution by decreasing their atomic charge. Spin density (SD) is primarily concentrated in the NO segment, with minimal water molecule contamination. Protonation increases SD on N‐atom, while hydration causes a more pronounced redistribution for water molecules. The stability of the dipolar structure (>N⋅+−O−) is evident in SD redistributions. The frontier molecular orbital (FMO) analysis of TEMPONE reveals a minimum EHOMO–LUMO gap (EH–L), enhancing the piperidine ring's reactivity. TEMPO is the most nucleophilic species, while TEMPONE exhibits strong electrophilicity. Transitioning from NO radicals to protonated forms increases the EH–L gap, indicating protonation stabilizes FMOs. Increased water molecules make the molecule less reactive, while increasing hydration decreases this energy gap, making the molecule more reactive. A smaller EH–L gap indicates the compound becomes softer and more prone to electron density and reactivity changes.
Molecular Analysis of Changes in DNA Binding Affinity and Bending Extent Induced by the Mutations on the Aromatic Amino Residues in Cren7
Authors: Geethika K. , Verma Arunima , Mondal Padmabati , Mandal Soumit S. 
Published: September 2024

AbstractProteins from Crenarchaeal organisms exhibit remarkable thermal stability. The aromatic amino acids in Cren7, a Crenarchaeal protein, regulate protein stability and further modulate DNA binding and its compaction. Specific aromatic amino acids were mutated, and using spectroscopic and theoretical approaches, we have examined the effect of the mutation on the structure, DNA binding affinity, and DNA bending ability of Cren7. The mutants were compared to the structure and function of wild‐type (WT) Cren7. The reverse titration profiles were analysed by a noncooperative McGhee‐von Hippel model to estimate affinity constant (Ka) and binding site size (n) associated with binding to the DNA. The biolayer interferometry (BLI) measurements showed that the binding affinity decreased at higher salt concentrations. For theoretical analysis of the extent of DNA bending, radius of gyration and bending angle were compared for WT and mutants. The time evolution of order parameters based on the translational and rotational motion of tryptophan residue (W26) was used for the qualitative detection of stacking interactions between W26 of Cren7 and DNA nucleobases. It was observed that the orientation of W26 in F41A favored the formation of a new lone pair‐lone pair interaction between DNA and Cren7. Consequently, in thermostable proteins, the aromatic residues at the terminus maintain structural stability, whereas the residues at the core optimize the degree of DNA bending and compaction.
Illuminating the Performance of Electron Withdrawing Groups in Halogen Bonding
Authors: Devore Daniel P. , Ellington Thomas L. , Shuford Kevin L. 
Published: September 2024

AbstractThroughout the halogen bonding literature, electron withdrawing groups are relied upon heavily for tuning the interaction strength between the halogen bond donor and acceptor; however, the interplay of electronic effects associated with various substituents is less of a focus. This work utilizes computational techniques to study the degree of σ‐ and π‐electron donating/accepting character of electron withdrawing groups in a prescribed set of halo‐alkyne, halo‐benzene, and halo‐ethynyl benzene halogen bond donors. We examine how these factors affect the σ‐hole magnitude of the donors as well as the binding strength of the corresponding complexes with an ammonia acceptor. Statistical analyses aid the interpretation of how these substituents influence the properties of the halogen bond donors and complexes, and show that the electron withdrawing groups that are both σ‐ and π‐electron accepting form the strongest halogen bond complexes.
Microplastics in Cosmetics: Open Questions and Sustainable Opportunities
Authors: Giustra Marco , Sinesi Giulia , Spena Francesca , De Santes Beatrice , Morelli Lucia , Barbieri Linda , Garbujo Stefania , Galli Paolo , Prosperi Davide , Colombo Miriam 
Published: September 2024

AbstractThe cosmetic industry is now changing or rather having an ecological transition in which formulations such as creams, lotions, and powders for make‐up, skin and hair care must not contain microplastics, now a taboo word in this field. Nowadays, many companies are intensifying their research and development (R&D) work to align with recent and future legislation that provides for their elimination to safeguard the ecosystem. The production of new eco‐sustainable materials is currently a hot topic which finds its place in a market worth above 350 billion dollars which will reach more than 700 billion dollars in a very short time. This review offers an overview of the main advantages and adverse issues relating to the use of microplastics in cosmetics and of their impact, providing an insight into the properties of the polymeric materials that are currently exploited to improve the sensorial characteristics of cosmetic products. In addition, the various regulatory restrictions in the different geographical areas of the world are also described, which is matter for reflection on future direction. Finally, a prospective vision of possible solutions to replace microplastics with sustainable alternatives complete the picture of the next generation personal care products to support decision‐making in the cosmetic marketplace.
Ligand and Metal Effects in the Gas‐Phase Fragmentation of Thiomethoxymethyl Complexes
Authors: Stebens Gilles , Kury David , Jakob Lukas , Butschke Burkhard 
Published: September 2024

AbstractWhile the collision‐induced dissociation (CID) of the mass‐selected cation [(Ph3P)2Pt(CH2SCH3)]+ causes the selective liberation of PPh3, the diphosphine complex [(dppe)Pt(CH2SCH3)]+ (dppe=1,2‐bis(diphenylphosphino)ethane) ejects C2H4, CH2S, and (CH3)2S upon CID. The analogous palladium complexes [(Ph3P)2Pd(CH2SCH3)]+ and [(dppe)Pd(CH2SCH3)]+ show similar reactivity, except that C−H‐bond activation is completely lacking. For other bidentate diphosphine ligands such as dppm, dppv, dppp, dppb, dppbz, dppf, and xantphos, a correlation of the dominant reaction channels with the bite angle is observed. For bite angles > 90°, hydrogen‐atom transfer is favored, as evidenced by an increase in dimethyl‐sulfide loss. For smaller bite angles (< 90°), intramolecular activation of the thiomethoxymethyl ligand predominates, thus resulting in increased losses of thioformaldehyde and ethene. The results of the CID experiments are compared with those for [(bipy)Pt(CH2SCH3)]+, for which the loss of C2H4 is observed as the main process. DFT calculations for the complexes [(dppe)Pt(CH2SCH3)]+ and [(bipy)Pt(CH2SCH3)]+ together with the experimental findings uncover subtle differences in the underlying reaction mechanisms.
Preferential Binding to a Mannoside of a Pyridine–Acetylene–Phenol Macrocycle with a Fluorine Substituent in the Cavity
Authors: Ohishi Yuki , Chiba Junya , Inouye Masahiko 
Published: September 2024

AbstractWe developed a pyridine–acetylene–phenol macrocycle in which a fluorine atom was introduced in place of a hydroxy group, as a host for the selective binding to epimers of glucose. The fluorine atom was expected to work as a negatively charged infill repelling oxygen atoms of saccharides and prevent the efficient formation of a hydrogen‐bond network with a glucoside, whose cross‐section size is larger than those of the corresponding epimers, especially of a mannoside. UV–Vis and fluorescence titration experiments revealed that this host showed a higher affinity for a mannoside than a glucoside. 1H NMR and molecular modeling suggested that the fluorine atom acts as a moderate infill weakening the binding to a glucoside. This result indicates that selectivity for guest molecules can be modified by replacing a hydroxy group and a hydrogen atom in host molecules with a fluorine atom.
Nickel‐Catalyzed [2+2+2] Cyclotrimerization of Alkynes and Other Unsaturated Systems: A Literature Overview
Authors: Chakrabortty Rajesh , Ghosh Suman , Ganesh Venkataraman 
Published: September 2024

AbstractTransition metal‐catalyzed [2+2+2] cyclotrimerization provides easy access to carbocycles and heterocycles in a single operation with complete atom economy. In recent years, nickel catalysis has emerged as a powerful tool for constructing fused arenes and heteroarenes with high regio‐/chemoselectivity and functional group tolerance. This review highlights the historical perspective and advances made in recent years in nickel‐catalyzed [2+2+2] cycloadditions of alkynes, diynes, and various unsaturated systems. The catalytic activity of the nickel complexes, such as Ni‐phosphine, Ni‐NHC, Ni‐pincer, Ni‐diimine, etc, and their mechanistic insights have been thoroughly examined. Highly substituted arenes have broad applications in pharmaceuticals and soft materials. The applications of cyclotrimerization in these areas have been illustrated.
In control but uninspired: Displays of artist self‐control undermine perceptions of creativity
Authors: Kokkoris Michail D. , Stavrova Olga 
Published: September 2024

AbstractPrevious research highlighted the interpersonal benefits of self‐control in professional contexts: People prefer high self‐control individuals as work or study partners and expect them to perform better than low self‐control individuals. We show that these benefits of self‐control reverse in the artistic domain. Results of one pilot study and five preregistered online experiments (N = 1644) reveal that artists with high (vs. low) self‐control are perceived as less creative. This effect replicates across various artistic domains (visual art, music, poetry, screenwriting), holds for both male and female artists and can be explained by perceptions of lower experiential processing, which is considered indispensable for creativity. However, art created by high (vs. low) self‐control artists is ascribed higher market value due to stronger attributions of productivity. These findings provide novel insights into the social perception of self‐control and contribute to the understudied topic of the downsides of self‐control as well as to the literature on lay theories of creativity.
Photoelectrochemical Immunoassay of Alpha‐Fetoprotein Based on Au Nanoparticles‐Decorated ZnO Microrods
Authors: Xu Shaohua , Wang Ming , Chen Minyong , Zou Jin , Zhang Mingji , Yu Lihui , Ke Yongfa , Zhang Chenjun , Zhang Hui , Liu Jingfeng 
Published: September 2024

AbstractHerein a split‐type photoelectrochemical (PEC) immunosensor based on in situ grown gold nanoparticles (Au NPs) on the surface of ZnO microrods (ZnO MRs) was devised for the detection of alpha‐fetoprotein (AFP) by employing dopamine (DA)‐loaded liposomes as the signal amplification strategy. Specifically, as the level of AFP rises, a proportional number of sandwich‐type immunocomplexes form in the well of the microplate, which can introduce a corresponding amount of DA‐encapsulated liposomes at the same time. Encapsulated DA molecules will be released with the stimulation of Triton X‐100, thereby resulting in the marked enhancement of the PEC signal. Under optimized conditions, the proposed PEC immunosensing platform displays specific photocurrent responses toward AFP in a broad dynamic working range of 0.05 −50 ng mL−1, achieving an impressively low limit of detection (LOD) of 18.7 pg mL−1. Furthermore, this methodology not only displays high specificity, and satisfactory storage stability but also ensures acceptable accuracy and practicality for the analytical applications of human serum samples.
Transient thermal convective and radiative diffusion–reaction of magneto‐metallic Brinkman‐type nanofluid flow with isothermal and ramped temperature impacts
Authors: Reddy B. Prabhakar , Shamshuddin M. D. , Salawu S. O. , Matao M. Paul 
Published: September 2024

AbstractFluid‐containing nanoparticle research is well‐known for its heat transmission properties due to real‐world applications in various thermal systems. This demonstration shows how time‐dependent magneto‐hydrodynamic (MHD) Brinkman‐type nanofluid can flow through a vertical oscillating absorbent plate immersed in a porous environment. The governing dimensional partial differential system of equations is translated into a non‐dimensional partial differential system with applicable scaling variables. The transient equations governing nanofluid flow's momentum, thermal and mass are solved using the finite semi‐discretization difference line method. The obtained outcomes are validated by comparing them with previous works. Graphical resolutions for momentum, heat, and mass distribution fields are presented to examine essential physical terms with the isothermal and ramped temperature impacts. It was found that magnifying the Brinkman parameter and magnetic parameter brings in a decrement in fluid velocity. In contrast, reversal deportment is exposed with an enlargement of permeability parameters and thermal and solute buoyancy effects. Reynold's number has shown a declining impact in the fluid velocity, but time progress unveiled a contrary tendency. The sprouting radiation parameter deepens the fluid temperature, whereas the rising heat absorption parameter curtails the fluid temperature. The fluid concentration deflates for growing Schmidt number and chemical reactive agent. The wall friction increased with the porosity parameter but has shown a reverse trend with magnetic and Brinkman parameters. Increasing the Prandtl number and heat‐consumption parameter helps to raise the temperature gradient. The concentration gradient lessened on augmentation of chemical reaction and Schmidt number.