Computational explorations about the solvent-polarity-associated excited state proton transfer behaviors for the novel F-BSD compound.

CONTEXT: Inspired by the excellent potential application prospects from the precisely controlled attributes displayed by fluorine-substituted-bis(salicylidene)-1,5-diaminonaphthalene (F-BSD) and its derivatives in the domains of photochemistry and photophysics, our present undertaking predominantly focuses on exploring the complexities of photo-induced excited state reactions for F-BSD fluorophores dissolved in solvents with diverse levels of polarity. Our simulations reveal that the excited state intramolecular double proton transfer (ESIDPT) reaction for F-BSD chemosensor can be significantly regulated by solvent polarity-dependent hydrogen bonding interactions and charge recombination induced by photoexcitation, which result from variations in geometries and vertical excitation charge reorganizations. By constructing potential energy surfaces (PESs), we also demonstrate that the stepwise ESIDPT reaction of F-BSD occurs with alternative dual intramolecular hydrogen bonds (O1-H2···N3 or O4-H5···N6). Interestingly, we affirm polar solvents should be conducive to the first-step of ESIDPT process, while nonpolar solvents are in favor of the second step. We sincerely hope solvent polarity-dependent ESIDPT behavior will pave the way for future design of novel luminescent materials. METHODS: The molecular geometries were optimized by DFT//TDDFT D3-B3LYP/TZVP theoretical level with IEFPCM solvent model in S0 and S1 states, respectively. This work also explores the energy level of target molecules with the computational vertical absorption spectra by TDDFT. All the simulations were carried out based on Gaussian 16 software. The core-valence bifurcation (CVB) indexes were obtained by using Multiwfn 3.8. Potential energy surfaces were constructed by the DFT//TDDFT D3-B3LYP/TZVP level based on restricted optimization, also the transition state (TS) forms were searched using the same level.

A Bibliometric Analysis of Scientific Publications on Eating Disorder Prevention in the Past Three Decades.

BACKGROUND: Eating disorders (EDs) present a growing concern due to their widespread occurrence and chronic course, the low access to evidence-based treatment, and the significant burden they place on the patients and society. This picture justifies intensive focus on the prevention of EDs. The current study provides the first bibliometric analysis of research on the prevention of EDs, focusing on trends and contributions, to prompt further prevention research. METHODS: We conducted a bibliometric analysis of publications on the prevention of EDs using the Web of Science database, from 1993 to 2023. Focusing on universal and selective prevention strategies, our study involved a rigorous selection process, narrowing down from 10,546 to 383 relevant papers through manual screening. The analysis utilized the "bibliometrix" R package (version 4.2.2) and Python (version 3.9.6) for data processing, with VOSviewer employed for mapping collaboration networks. RESULTS: Our analysis revealed a consistent annual growth rate of 10.85% in ED prevention research publications, with significant contributions from the "International Journal of Eating Disorders" and some notable authors. The United States emerged as the dominant contributor. The analysis also highlighted key trends, including a surge in publications between 2010 and 2017, and the role of major institutions in advancing research in this field. DISCUSSION: The increasing rate of publications on the prevention of EDs is encouraging. However, the actual number of studies on the prevention of EDs are limited, and the majority of this work is performed by a few research groups. Given the high concentration of publications within a few countries and research groups, increased funding, facilitation of prevention research on a wider scale, and engagement of more researchers and further collaboration are called for.

Iodomethane in C1 chemistry: application in palladium-catalyzed [2 + 2 + 1] annulation.

An efficient palladium-catalyzed [2 + 2 + 1] annulation of 3-iodochromones, bridged olefins, and iodomethane is described, affording a range of chromone-containing polycyclic compounds. Additionally, the corresponding deuterated products were smoothly obtained with iodomethane-d3 instead of iodomethane. Moreover, the synthetic utility of this method is further substantiated by gram scale preparation and application to late-stage modification of estrone.

Efficient ammonia synthesis from the air using tandem non-thermal plasma and electrocatalysis at ambient conditions.

While electrochemical N2 reduction presents a sustainable approach to NH3 synthesis, addressing the emission- and energy-intensive limitations of the Haber-Bosch process, it grapples with challenges in N2 activation and competing with pronounced hydrogen evolution reaction. Here we present a tandem air-NOx-NOx--NH3 system that combines non-thermal plasma-enabled N2 oxidation with Ni(OH)x/Cu-catalyzed electrochemical NOx- reduction. It delivers a high NH3 yield rate of 3 mmol h-1 cm-2 and a corresponding Faradaic efficiency of 92% at -0.25 V versus reversible hydrogen electrode in batch experiments, outperforming previously reported ones. Furthermore, in a flow mode concurrently operating the non-thermal plasma and the NOx- electrolyzer, a stable NH3 yield rate of approximately 1.25 mmol h-1 cm-2 is sustained over 100 h using pure air as the intake. Mechanistic studies indicate that amorphous Ni(OH)x on Cu interacts with hydrated K+ in the double layer through noncovalent interactions and accelerates the activation of water, enriching adsorbed hydrogen species that can readily react with N-containing intermediates. In situ spectroscopies and density functional theory (DFT) results reveal that NOx- adsorption and their hydrogenation process are optimized over the Ni(OH)x/Cu surface. This work provides new insights into electricity-driven distributed NH3 production using natural air at ambient conditions.

Organic photoelectrochemical transistor based on cascaded DNA network structure modulated ZnIn2S4/MXene Schottky junction for sensitive ATP detection.

Organic photoelectrochemical transistor (OPECT) biosensor is now appearing in perspective of public, which characterized by amplified the grating electrode potential by ion transport. In this study, the DNA network formed by the hybridization chain reaction (HCR) detects the target adenosine triphosphate (ATP) by adjusting the surface potential of the new heterojunction of ZnIn2S4/MXene. The formation of DNA network amplifies the detection signal of ATP. Significantly, OPECT biosensor could further amplify the signal, which calculated the gain achieved 103, which is consistent with the gain signal of the previously reported OPECT biosensor. Furthermore, the OPECT biosensor achieved a highly sensitivity detection of the target ATP, which the linear detection range is 0.03 pM-30 nM, and the detection limit is 0.03 pM, and illustrated a high selectivity to ATP. The proposed OPECT biosensor achieved signal amplification by adjusting the surface potential of ZnIn2S4/MXene through cascade DNA network, which provides a new direction for the detection of biomolecules.

Hybrid plasmonic aerogel with tunable hierarchical pores for size-selective multiplexed detection of VOCs with ultrahigh sensitivity.

Sensitive and rapid identification of volatile organic compounds (VOCs) at ppm level with complex composition is vital in various fields ranging from respiratory diagnosis to environmental safety. Herein, we demonstrate a SERS gas sensor with size-selective and multiplexed identification capabilities for VOCs by executing the pre-enrichment strategy. In particular, the macro-mesoporous structure of graphene aerogel and micropores of metal-organic frameworks (MOFs) significantly improved the enrichment capacity (1.68 mmol/g for toluene) of various VOCs near the plasmonic hotspots. On the other hand, molecular MOFs-based filters with different pore sizes could be realized by adjusting the ligands to exclude undesired interfering molecules in various detection environments. Combining these merits, graphene/AuNPs@ZIF-8 aerogel gas sensor exhibited outstanding label-free sensitivity (up to 0.1 ppm toluene) and high stability (RSD=14.8%, after 45 days storage at room temperature for 10 cycles) and allowed simultaneous identification of multiple VOCs in a single SERS measurement with high accuracy (error < 7.2%). We visualize that this work will tackle the dilemma between sensitivity and detection efficiency of gas sensors and will inspire the design of next-generation SERS technology for selective and multiplexed detection of VOCs.

EGR1 transcriptionally regulates SVEP1 to promote proliferation and migration in human coronary artery smooth muscle cells.

A low-frequency variant of sushi, von Willebrand factor type A, EGF, and pentraxin domain-containing protein 1 (SVEP1) is associated with the risk of coronary artery disease, as determined by a genome-wide association study. SVEP1 induces vascular smooth muscle cell proliferation and an inflammatory phenotype to promote atherosclerosis. In the present study, qRT‒PCR demonstrated that the mRNA expression of SVEP1 was significantly increased in atherosclerotic plaques compared to normal tissues. Bioinformatics revealed that EGR1 was a transcription factor for SVEP1. The results of the luciferase reporter assay, siRNA interference or overexpression assay, mutational analysis and ChIP confirmed that EGR1 positively regulated the transcriptional activity of SVEP1 by directly binding to its promoter. EGR1 promoted human coronary artery smooth muscle cell (HCASMC) proliferation and migration via SVEP1 in response to oxidized low-density lipoprotein (ox-LDL) treatment. Moreover, the expression level of EGR1 was increased in atherosclerotic plaques and showed a strong linear correlation with the expression of SVEP1. Our findings indicated that EGR1 binding to the promoter region drive SVEP1 transcription to promote HCASMC proliferation and migration.

Regulated stepwise ESDPT mechanism associated with chalcogen substitutions in BDIBD derivatives.

Inspired by the brilliant photochemical and photophysical properties of organic molecules containing chalcogenide substitutions that could be potentially applied across various disciplines, in this work, the effects of the atomic electronegativity of chalcogens (O, S, and Se) on hydrogen bond interactions and excited state proton transfer (ESPT) are mainly focused. We present characteristic oxygen-hydroxybenzazole-substituted 2,5-bis(4,5-diphenyl-1H-imidazol-2-yl)benzene-1,4-diol (BDIBD) derivatives that contain intramolecular double hydrogen bonds. The main objective of this study was to explore in detail the influence of the change of chalcogen atomic electronegativity on dual hydrogen bond interaction and ESPT behavior. By comparing the structural changes and infrared (IR) vibrational spectra of BDIBD derivative (BDIBD-O, BDIBD-S and BDIBD-Se) fluorophores in S0 and S1 states, combined with the preliminary detection of hydrogen bond interaction via the core-valence bifurcation (CVB) index and predicted hydrogen bonding energy (EHB), we conclude that dual hydrogen bonds should be strengthened in the S1 state, which is favorable for the occurrence of ESPT reactions. The charge recombination behavior of hydrogen bonds, induced by photoexcitation, further illustrates this point. By constructing potential energy surfaces (PESs) based on restrictive optimization and by searching the transition state (TS) structure, we finally elucidate stepwise excited-state double proton transfer (ESDPT). Specifically, we confirm that a change in atomic electronegativity has a regulatory effect on the ESDPT behavior in BDIBD derivatives, that is, lower atomic electronegativity is more conducive to stepwise ESDPT.

Cascade N2 Reduction Process with DBD Plasma Oxidation and Electrocatalytic Reduction for Continuous Ammonia Synthesis.

Due to the extremely high bond energy of N≡N (∼941 kJ/mol), the traditional Haber-Bosch process of ammonia synthesis is known as an energy-intensive and high CO2-emission industry. In this paper, a cascade N2 reduction process with dielectric barrier discharge (DBD) plasma oxidation and electrocatalytic reduction as an alternative route is first proposed. N2 is oxidized to be reactive nitrogen species (RNS) by nonthermal plasma, which would then be absorbed by KOH solution and electroreduced to NH4+. It is found that the production of NOx is a function of discharge length, discharge power, and gas flow rate. Afterward, the cobalt catalyst is used in the process of electrocatalytic reduction of ammonia, which shows high selectivity (Faradic efficiency (FE) above 90%) and high yield of ammonia (45.45 mg/h). Finally, the cascade plasma oxidation and electrocatalytic reduction for ammonia synthesis is performed. Also, the performance of the reaction system is evaluated. It is worth mentioning that a stable and sustainable ammonia production efficiency of 16.21 mg/h is achieved, and 22.16% of NOx obtained by air activation is converted into NH4+. This work provides a demonstration for further industrial application of ammonia production with DBD plasma oxidation and electrocatalytic reduction techniques.

Advanced Development of Molecularly Imprinted Membranes for Selective Separation.

Molecularly imprinted membranes (MIMs), the incorporation of a given target molecule into a membrane, are generally used for separating and purifying the effective constituents of various natural products. They have been in use since 1990. The application of MIMs has been studied in many fields, including separation, medicine analysis, solid-phase extraction, and so on, and selective separation is still an active area of research. In MIM separation, two important membrane performances, flux and permselectivities, show a trade-off relationship. The enhancement not only of permselectivity, but also of flux poses a challenging task for membranologists. The present review first describes the recent development of MIMs, as well as various preparation methods, showing the features and applications of MIMs prepared with these different methods. Next, the review focuses on the relationship between flux and permselectivities, providing a detailed analysis of the selective transport mechanisms. According to the majority of the studies in the field, the paramount factors for resolving the trade-off relationship between the permselectivity and the flux in MIMs are the presence of effective high-density recognition sites and a high degree of matching between these sites and the imprinted cavity. Beyond the recognition sites, the membrane structure and pore-size distribution in the final imprinted membrane collectively determine the selective transport mechanism of MIM. Furthermore, it also pointed out that the important parameters of regeneration and antifouling performance have an essential role in MIMs for practical applications. This review subsequently highlights the emerging forms of MIM, including molecularly imprinted nanofiber membranes, new phase-inversion MIMs, and metal-organic-framework-material-based MIMs, as well as the construction of high-density recognition sites for further enhancing the permselectivity/flux. Finally, a discussion of the future of MIMs regarding breakthroughs in solving the flux-permselectivity trade-off is offered. It is believed that there will be greater advancements regarding selective separation using MIMs in the future.

MALAT1 binds to miR-188-3p to regulate ALOX5 activity in the lung inflammatory response of neonatal bronchopulmonary dysplasia.

Bronchopulmonary dysplasia (BPD) causes high morbidity and mortality in infants, but no effective preventive or therapeutic agents have been developed to combat BPD. In this study, we assessed the expression of MALAT1 and ALOX5 in peripheral blood mononuclear cells from BPD neonates, hyperoxia-induced rat models and lung epithelial cell lines. Interestingly, we found upregulated expression of MALAT1 and ALOX5 in the experimental groups, along with upregulated expression of proinflammatory cytokines. According to bioinformatics prediction, MALAT1 and ALOX5 simultaneously bind to miR-188-3p, which was downregulated in the experimental groups above. Silencing MALAT1 or ALOX5 and overexpressing miR-188-3p inhibited apoptosis and promoted the proliferation of hyperoxia-treated A549 cells. Suppressing MALAT1 or overexpressing miR-188-3p increased the expression levels of miR-188-3p but decreased the expression levels of ALOX5. Moreover, RNA immunoprecipitation (RIP) and luciferase assays showed that MALAT1 directly targeted miR-188-3p to regulate ALOX5 expression in BPD neonates. Collectively, our study demonstrates that MALAT1 regulates ALOX5 expression by binding to miR-188-3p, providing novel insights into potential therapeutics for BPD treatment.

How smart technology empowers consumers in smart retail stores? The perspective of technology readiness and situational factors.

Smart retail stores have been gaining momentum in smart retailing. Instead of relying on in-store staff like traditional counterparts, smart retail stores provide an unmanned environment purely enabled by various in-store smart technologies that support customers throughout the shopping journey. This unstaffed operating model also enables smart retail stores to provide competitive prices by reducing labor costs. However, studies have overemphasized the unique value offered by smart technology but discounted the common value strengthened in smart retail. This study applies the situational factor framework to identify both unique and common factors empowered by smart technology from a comprehensive perspective; then, technology readiness is incorporated to explore consumer purchase intentions in smart retail stores. A total of 283 survey data were collected and analyzed. The main results indicate that most situational factors have a direct effect on purchase intention, and technology readiness enhances the unique situational factors enabled directly by smart technology.

A cross-country comparison of health-related quality of life in the United States, Sweden, and Norway during the first year of the COVID-19 pandemic.

BACKGROUND: Limited studies have directly compared health-related quality of life (HRQoL) in different countries during the COVID-19 global pandemic. The objective of this study was to evaluate the HRQoL outcomes in the US, Sweden, and Norway during the first year under the pandemic. METHODS: In April 2020, during early phase of the pandemic, separately in the US, Sweden, and Norway, we surveyed 2,734, 1,003 and 1,020 respondents, then again in January 2021, we collected 2,252, 1,013 and 1,011 respondents. The survey was first developed in English and translated into Swedish and Norwegian. Selected variables were used for the current study. We collected respondents' HRQoL using the EQ-5D-5L. Respondents' background information included their sociodemographic data, medical history, and COVID-19 status. We reported the EQ-5D-5L utility, EQ-VAS, and the proportion of problems with each of the EQ-5D-5L health subdomains. Population quality-adjusted life year (QALY) changes based on EQ-5D-5L utility scores were also calculated. Outcomes were stratified by age. One-way ANOVA test was used to detect significant differences between countries and Student's t-tests were used to assess the differences between waves. RESULTS: Respectively for the US, Sweden, and Norway, mean EQ-5D-5L utilities were 0.822, 0.768, and 0.808 in April 2020 (p < 0.001); 0.823, 0.783, and 0.777 in January 2021 (p < 0.001); mean EQ-VAS scores were 0.746, 0.687, and 0.692 in April 2020 (p < 0.001), 0.764, 0.682, and 0.678 in January 2021 (p < 0.001). For both waves, EQ-5D-5L utilities and EQ-VAS scores in the US remained higher than both Sweden and Norway (p < 0.001). Norwegians reported considerably lowered HRQoL over time (p < 0.01). Self-reported problems with anxiety/depression were highest for the US and Sweden, while Norwegians reported most problems with pain/discomfort, followed by anxiety/depression. The population QALYs increased in the US and Sweden, but decreased in Norway. CONCLUSIONS: In the first year of the pandemic, a rebound in HRQoL was observed in the US, but not in Sweden or Norway. Mental health issues during the pandemic warrant a major public health concern across all 3 countries.

Occlusion-robust scene flow-based tissue deformation recovery incorporating a mesh optimization model.

PURPOSE: Tissue deformation recovery is to reconstruct the change in shape and surface strain caused by tool-tissue interaction or respiration, which is essential for providing motion and shape information that benefits the improvement of the safety of minimally invasive surgery. The binocular vision-based approach is a practical candidate for deformation recovery as no extra devices are required. However, previous methods suffer from limitations such as the reliance on biomechanical priors and the vulnerability to the occlusion caused by surgical instruments. To address the issues, we propose a deformation recovery method incorporating mesh structures and scene flow. METHODS: The method can be divided into three modules. The first one is the implementation of the two-step scene flow generation module to extract the 3D motion from the binocular sequence. Second, we propose a strain-based filtering method to denoise the original scene flow. Third, a mesh optimization model is proposed that strengthens the robustness to occlusion by employing contextual connectivity. RESULTS: In a phantom and an in vivo experiment, the feasibility of the method in recovering surface deformation in the presence of tool-induced occlusion was demonstrated. Surface reconstruction accuracy was quantitatively evaluated by comparing the recovered mesh surface with the 3D scanned model in the phantom experiment. Results show that the overall error is 0.70 ± 0.55 mm. CONCLUSION: The method has been demonstrated to be capable of continuously recovering surface deformation using mesh representation with robustness to the occlusion caused by surgical forceps and promises to be suitable for the application in actual surgery.

Modeling current geographic distribution and future range shifts of Sanghuangporus under multiple climate change scenarios in China.

The genus Sanghuangporus is well-known for its edible and medicinal values. In this study, the most comprehensive occurrence records of Sanghuangporus with accurate species identification are subjected to MaxEnt, to model the current geographic distribution and future range shifts under multiple climate change scenarios in China. The current potential distribution model of Sanghuangporus is excellently predicted as indicated by the value of Area Under Receiver Operator Characteristic Curve. The current potential distribution basically corresponds to the known occurrence records of Sanghuangporus, and provides clues to new suitable habitats. The critical environmental variables to the distribution are annual precipitation, host plant, annual mean temperature and elevation. Host plant is not the most critical contribution to the model, but it indeed plays a decisive role in restricting the distribution of Sanghuangporus. This role is further confirmed by the distribution area of the highly suitable habitat increasing by 155.468%, when excluding host plant from environmental variables. For future scenarios, generally the area of highly suitable habitat for Sanghuangporus extremely increases, but the locations do not change a lot. In conclusion, this study provides important ecological information for the utilization and conservation of the edible and medicinal fungus Sanghuangporus.

Highly reversible Li metal anode using a binary alloy interface.

Suppressing lithium (Li) dendrite growth is a central issue for achieving stable Li metal batteries (LMBs). Here, we propose a binary alloy interface that consists of Ag inner nucleation cores and Zn outer diffusion shells through which a Li solubility gradient is created appropriately to enable simultaneous high lithiophilicity and stability. These merits provide the superior cycling stability of the as-generated Li-Ag-Zn electrode compared with the bare Li or Li-Ag counterparts, resulting in the long-term cycling stability of LMBs.

Association between polyunsaturated fatty acid intake and infertility among American women aged 20-44 years.

Background: Infertility is a nationwide public health priority in the U.S. However, few studies have investigated the effects of dietary intake of polyunsaturated fatty acids (PUFAs) on female infertility. This study explored the association between PUFA intake and risk of infertility. Methods: A total of 1,785 women aged 20-44 years from three National Health and Nutrition Examination Survey cycles (2013-2018) were included in this cross-sectional study. The intake of PUFAs was obtained from a 24-h dietary interview on two separate days with a 3-10-day interval, and nutrient residue models were used. Fertility status was assessed by positive response to two relative questions via a questionnaire. Logistic regression models were used and some covariates were adjusted. Results: Among all the participants, 340 (19.05%) women suffered from infertility. The intake of docosahexaenoic acid (DHA) (OR = 0.998, 95% CI 0.998, 0.009) was slightly related to the risk of infertility. In contrast, women with higher α-linolenic acid (ALA) (OR = 1.416, 95% CI 1.138, 1.763) and linoleic acid (LA) intake (OR = 1.020, 95% CI 1.002, 1.038) presented with a relatively higher risk of primary infertility. Furthermore, in 20-34-year-old women, higher omega-6/omega-3 was significant associated with the risk of infertility (OR = 1.002, 95%CI 1.000, 1.005). Conclusions: Our results suggest that PUFA intake is only slightly associated with infertility. The higher the DHA intake, the lower the risk of infertility regardless of age. In women with primary infertility, ALA and LA has negative effect.

Cost-effectiveness of osimertinib versus placebo in resected EGFR-mutated non-small cell lung cancer in China.

PURPOSE: We aim to assess whether osimertinib postoperative adjuvant therapy, compared with placebo, is cost-effective in China. METHODS: We set up the Markov model that contains three health states over a 20-year period. Data were collected from the ADAURA trial that included transition probabilities and safety data. Through the analysis of literature and local charges, we explore both the cost and utility values. Sensitivity analyses were employed using TreeAge Pro software to access model stability. FINDINGS: Patients in the osimertinib group had 1.46 more Quality-adjusted Life Years (8.45 QALYs vs 6.99 QALYs) than the placebo group at an incremental cost of $14098.51($39962.99 vs $25864.48). Compared with the placebo group, the treatment strategy with osimertinib postoperative adjuvant therapy had an incremental cost-effectiveness ratio of $9661.97/QALY. The probability of the osimertinib-assisted therapy strategy being cost-effective will reach 100% if the threshold of willingness to pay is above $15,000/QALY. IMPLICATIONS: From the perspective of the Chinese Healthcare System, the treatment strategy with osimertinib postoperative adjuvant therapy is more cost-effective than the placebo strategy.

Systematic review and cost-effectiveness of pharmacokinetically guided sunitinib individualized treatment for patients with metastatic renal cell carcinoma.

Background: Sunitinib has a narrow therapeutic window, with considerable differences between patients. Dosing based on pharmacokinetics (PK) may help overcome some of those issues. This study aims to evaluate and compare the cost-effectiveness of PK-guided individualized treatment of sunitinib with its standard dose in patients with metastatic renal cell carcinoma (mRCC). Methods: A comprehensive literature search was performed, and relevant values were used to provide information for the decision analysis model. Utility data were derived from published studies, and costs were obtained from the perspective of payers in China and the United States. A Markov model was established to evaluate the associated costs and health outcomes for patients. The primary outputs of the model included lifetime costs, quality-adjusted life years (QALYs), and incremental cost-effectiveness ratio (ICER). One-way and probability sensitivity analyses were conducted to evaluate the potential uncertainties of parameters. Results: Cost-effective analysis showed that the QALY of the PK-guided group increased by 0.83 compared with that in the standard dose group. From the perspective of both countries' health systems, the cost of PK-guided dose was lower than that of standard dose. Hence, PK-guided treatment was the dominant strategy. One-way and probability sensitivity analyses confirmed the reliability of these results. Conclusion: On the basis of currently available data, PK-guided sunitinib treatment may be a safe, effective, and economical intervention for patients with mRCC.