bluuebunny/crossref_metadata_2025_split huggingface dataset:
Effect of Anomeric and Exocyclic Hydroxymethyl Conformers on Intramolecular Hydrogen Bonds in Maltoside: A DFT Approach
Authors: Ramesh Rinaa , ManickamAchari Vijayan , Ahmadi Sara , Hashim Rauzah 
Published: January 2024

Abstract
Glycolipids with their unique structural diversity are used for various applications including food and medicine. For the optimal use of these lipids, it is vital to understand their behaviour at molecular level to design suitable lipids for use. Disaccharide glycolipids, namely n–dodecyl–α–D–maltoside (C12–α–Mal) and n–dodecyl–β–D–maltoside (C12–β–Mal) are chosen in this study since they can form a closed niosomes which can be used as drug delivery agent. A density functional theory (DFT) calculation on C12–α–Mal and C12–β–Mal was performed to optimize their geometry and calculate their electronic properties using Gaussian 09 software. The B3LYP level of theory with 6–31G and 6–31 + G (d,p) basis sets, and the polarizable continuum model (PCM) were used to determine the effects in explicit water condition. The AIM (Atoms in Molecule) was used to calculate the inter- and intra-molecular hydrogen bonding interactions. It is found that, the anomeric orientation of alkyl chain influences the exocyclic rotamer’s conformation and the bond lengths of hydroxyl groups in maltosides. A specific pair of conformers, gt_tg, shows the lowest energy for both the glycosides in the solvent phase. A visual analysis on the HOMO-LUMO orbital within the sugar rings elucidate the exocyclic group being the primary aspects that influences the glycosides behaviours. Among all the hydroxymethyls’ conformations the gt_tg pair of conformers can be found in both the glycolipids in the intramolecular hydrogen bond analysis using the AIM formalism, and this conformer can be considered as not affected by the anomeric orientation of the alkyl chain.
Analysis of influencing factors of assisted reproduction and assisted pregnancy outcome of infertile male based on Logistic Regression and Decision Tree Model
Authors: Wang Ke , Xu Yan , Zheng Jinxia , Qin Ningxin , Bai Jie , Sun Yan , Dong Yueyan , Li Zheyuan 
Published: January 2024

Abstract
Objective: To study the influencing factors of assisted pregnancy outcome in infertile men receiving assisted reproduction.
Design: From January 2023 to June 2023, a total of 1037 infertile men who planned to undergo IVF/ICSI-ET assisted pregnancy in the Department of Assisted Reproductive Medicine of the First Maternal and Infant Health Hospital Affiliated to Tongji University were selected as the research objects. Logistic regression and classification decision tree model were used to study the influencing factors of infertile men. Receiver operating characteristic (ROC) curves were used to evaluate the effects of the two prediction models.
Subjects: Infertile men undergoing assisted reproduction
Main Outcome Measures: Assisted pregnancy outcome of infertile men and construction of prediction model based on Logistic and decision tree
Results: The two models showed that the percentage of grade A sperm, the percentage of grade B sperm, the sperm DFI, whether smoking or drinking alcohol were the influencing factors of assisted pregnancy outcome of infertile men. Logistic regression model showed that age, education level, daily exercise time, spermatozoa survival rate, anxiety, depression and insomnia were the factors affecting the outcome of assisted pregnancy in infertile men. Among them, the percentage of grade A sperm is the main influencing factor of infertile men. Compared with the two models, the sensitivity and specificity of Logistic regression model were 91.3% and 88.4% respectively. The sensitivity and specificity of decision tree model are 80.6% and 64.2% respectively.
Conclusion: Both Logistic regression and decision tree model have certain classification and prediction value, among which Logistic regression model has better prediction ability than decision tree model. Clinical medical staff can make predictive plans according to the prediction results, improve sperm quality as soon as possible, relieve negative emotions, and improve the outcome of assisted pregnancy with assisted reproductive technology.
Heart Rate as a Predictor of Mortality in Heart Failure Patients at the Time of Discharge from the Intensive Care Unit
Authors: Hsiao Chia-Ying , Su Min-I , Chang Yu-Cheng , Lee Ying-Hsiang , Lin Po-Lin , Chiou Wei-Ru 
Published: January 2024

Abstract
Background
Heart rate serves as a critical prognostic factor in heart failure patients. We hypothesize that elevated heart rate in critically ill heart failure patients upon discharge from the intensive care unit (ICU) could be linked to adverse outcomes.
Methods
We implemented a retrospective cohort study using data collected between 2008 and 2019 from the Medical Information Mart for Intensive Care IV (MIMIC-IV version 2.0) database. From the 76,943 ICU stays, we enrolled 2,365 patients in this study.
Results
We observed correlations between in-hospital mortality and ICU discharge heart rate of 83.56 ± 15.81 bpm (survivors) vs. 93.84 ± 17.28 bpm (nonsurvivors, p < 0.001). Total mortality showed similar trends, with 83.67 ± 15.36 bpm (survivors) vs. 85.23 ± 17.25 bpm (nonsurvivors, p = 0.027), as did ICU readmissions at 83.55 ± 15.77 bpm (nonreadmitted) vs. 88.64 ± 17.49 bpm (readmitted, p < 0.001). Given multivariate analysis, the ICU discharge heart rate strongly predicted in-hospital mortality (OR 1.035 [95% CI 1.024‒1.046], p < 0.001), total mortality (OR 1.007 [95% CI 1.001‒1.014], p = 0.027) and ICU readmission (OR 1.015 [95% CI 1.007‒1.023], p < 0.001). Patients with an ICU discharge heart rate > 90 bpm demonstrated significantly higher in-hospital mortality (OR 2.986 [95% CI 2.066‒4.315], p < 0.001), total mortality (OR 1.341 [95% CI 1.083‒1.661], p = 0.007), and ICU readmission rates (OR 1.638 [95% CI 1.270‒2.114], p < 0.001).
Conclusion
The findings suggest that heart failure patients with an elevated heart rate (> 90 bpm) at ICU discharge are more likely to experience increased in-hospital mortality, total mortality, and ICU readmissions, indicating potential negative outcomes.
Linear Self-Acceptance and Nonlinear Social Comparison: Interacting Influences on Adolescent Depression
Authors: Ruan Qian-Nan , Zheng Yawen , Shen Guang-Hui , Wu Yu-Wei , Yan Wen-Jing , Huang Zi-Ye 
Published: January 2024

Abstract
Background
This research builds on the understanding that low self-acceptance is an important feature of adolescent depression, and that social comparison is a critical factor in self-concept formation during adolescence. However, there are gaps in our understanding of their interactive effects and the non-linear features between these factors in influencing adolescent depression.
Aim
The study attempts to test two main hypotheses: (1) increased levels of self-acceptance will correlate with reduced depressive symptoms and moderate the negative effects of social comparison on depression; and (2) the relationship between social comparison and depression will exhibit nonlinearity at different levels of self-acceptance.
Method
The study involved 243 adolescents undergoing psychiatric assessment, using dyadic polynomial regression analysis and response surface analysis. These methods were used to assess linearity or nonlinearity and interaction effects between self-acceptance, social comparison and depression.
Results
Significant findings included a strong negative correlation between self-acceptance and depression. Self-acceptance also showed a negative correlation with social comparison. Polynomial regression revealed a non-linear relationship between social comparison and depression, with moderate levels being beneficial but excessive levels being detrimental. The interaction effect suggested that high self-acceptance might buffer the negative effects of intense social comparison. Furthermore, response surface analysis revealed complex, non-linear interactions between these variables.
Conclusions
This study highlights the protective role of self-acceptance against depression and the complex, non-linear effects of social comparison. It highlights the importance of promoting self-acceptance and a balanced approach to social comparison in adolescent mental health interventions.
The Effects of Climate Change Atmospheric Tempreture, Rainfall Pattern and Land Use Malaria Incidence Rates: A Retrospective Trend Analysis Over a Ten-Year Period 2010–2020 in Luapula and Southern Province of Zambia
Authors: phiri joshua , Likwa  
Published: January 2024

Abstract
This study examines the impact of climate change on the incidence of malaria in Zambia. The study focused on variations in prevalence influenced by climatic and environmental factors. This study adopted a retrospective comparative analytical approach utilizing 157 case records from each province. The survey investigated temperature, seasonal variations, and land use activities. The findings revealed a fluctuating trend in rainfall from 2010 to 2020, with a significant association between malaria incidence and rainfall (p value=0.041). In 2019, southern provinces experienced the highest percentage of drought (64%), resulting in reduced malaria transmission due to unfavorable environmental conditions for mosquito larvae. Demographic data highlight an urban‒rural divide, with Luapula Province exhibiting a greater number of malaria cases among children under five years of age. These results emphasize the critical role of climate change and local factors in malaria transmission dynamics.
“Fighting against malaria is everyone’s concern”: A randomized control trial assessing the role of incentives for encouraging local communities to record and upload mosquito sounds using the MozzWear application.
Authors: Mponzi Winifrida P. , Dam Rinita , Msaky Dickson , Mwalugelo Yohana A. , Sinka Marianne , Kiskin Ivan , Herreros-Moya Eva , Roberts Stephen , Willis Kathy , Kaindoa Emmanuel W. 
Published: January 2024

Abstract
Background
Current malaria surveillance methods are considered too expensive to scale within limited-resource settings; hence, new technologies and approaches are necessary to maximize the collection of data and ultimately design new malaria control tools. Effective mosquito surveillance can be enhanced through the utilization of digital technologies and the engagement of citizens in real-time data collection. This study used the HumBug acoustic sensor with the MozzWear app to detect and identify host-seeking mosquitoes based on their flight sounds, with citizens receiving airtime incentives for recording and uploading sounds.
Methods
A randomized controlled trial was used to assess the role of incentives to encourage the local community to record and upload mosquito sounds using the MozzWear application. Participants were randomized into two groups: 1) a control group, in which no incentive was provided; and 2) incentive group, in which airtime credit was provided to participants. Both groups were provided with HumBug smartphones running the MozzWear app plus adapted mosquito bed nets (‘HumBug Nets’) to hold the phones during recording and were asked to record and upload mosquito flight tone data once per week for a period of four months. The intervention group was rewarded with an airtime incentive every week after the data were uploaded. At the end of the study, an experience survey was administered to participants in both groups to assess their experience participating in this study.
Results
The overall results indicate that the control group performed well in terms of the number of nights spent recording and uploading data compared to the incentive group. The level of intrinsic and extrinsic motivation differs between demographic variables. Their feedback suggested that fighting against malaria was more important and was everyone’s concern in rural Tanzania. In addition, the participants expressed their interest in being involved in future research related to mosquito surveillance and the fight against malaria.
Conclusion
Citizens can play a valuable role in scientific research; even without giving them incentives, they can still participate in the study. By participating in mosquito surveillance and malaria prevention studies, community members can make significant contributions to addressing mosquito-borne diseases and improving health outcomes.
Screening program in healthy individuals reveals a high prevalence of chronic hepatitis C in the general population of Austria
Authors: Hofer Hannah , Bachmayer Sebastian , Oberthaler Hannah , Semmler Georg , Wernly Sarah , Gensluckner Sophie , Stangassinger Lea Maria , Wernly Bernhard , Rosenstatter Lea , Schwenoha Karin , Huber-Schönauer Ursula , Paulweber Bernhard , Aigner Elmar , Oostingh Gertie Janneke , Datz Christian 
Published: January 2024

Abstract
Introduction
Hepatitis C virus (HCV) infections remain a significant public health concern despite the introduction of direct acting antiviral agents. To reach the WHO goal of HCV eradication by 2030, adequate screening strategies and early diagnosis are crucial. This study aimed to determine the prevalence of HCV infections in an Austrian cohort and assess the feasibility of incorporating HCV screening into a colorectal screening program.
Methods
The study enrolled 1894 asymptomatic individuals during a colorectal screening program with a median age of 57 (± 7 years) years. Serum of the participants were screened for HCV-specific antibodies, and blood samples of individuals with detectable HCV-specific antibodies were tested by polymerase chain reaction (PCR) to confirm a chronic HCV infection. The study also evaluated the characteristics of these individuals including their anthropometrics, biomarkers, and liver-specific information such as those obtained with a fibroscan.
Results
The study found that 14 (0.74%) of the participants had detectable levels of HCV-specific antibodies, with 6 (0.32%) individuals being newly diagnosed with a chronic HCV infection. One of the 6 patients showed signs of liver cirrhosis. The newly diagnosed individuals included 4 cases of HCV-genotype 1a and two cases of 1b.
Conclusion
The study highlights the importance of screening for HCV infections in asymptomatic individuals, not only for those at risk of HCV exposure or with elevated liver enzymes. The results showed that incorporating HCV screening into colorectal screening programs could be an effective strategy for increasing the rate of HCV diagnosis, thereby improving public health outcomes. The study's findings provide valuable insights into the distribution of HCV infections in the local population and highlight the importance of early diagnosis and management of HCV to achieve the WHOs goal of HCV eradication by 2030.
Associations between individual and structural level racism and gestational age at birth in the Nulliparous Pregnancy Outcomes Study: Monitoring mothers-to-be
Authors: Barcelona Veronica , Chen LinQin , Zhao Yihong , Samari Goleen , Monk Catherine , McNeil Rebecca , Baccarelli Andrea A , Wapner Ronald 
Published: January 2024

Abstract
The purpose of this study was to investigate the associations between multilevel racism and gestational age at birth among nulliparous non-Hispanic Black, non-Hispanic White and Hispanic women. We conducted a secondary analysis of data of the nuMoM2b Study (2010-2013) to examine the associations between individual and structural-level experiences of racism and discrimination and gestational age at birth among nulliparous women (n=7,732) at eight sites across the U.S. Measures included the individual Experiences of Discrimination (EOD) scale and the Index of Concentration (ICE) at the Extremes to measure structural racism. After adjustment,we observed a significant individual and structural racism interaction on gestational length (p=0.03). In subgroup analyses, we found that among these with high EOD scores, women who were from households concentrated in the more privileged group had significantly longer gestations (β = 1.07, 95% CI: 0.24, 1.90). Women who reported higher EOD scores and more economic privilege had longer gestations, demonstrating the moderating effect of ICE as a measure of structural racism. In conclusion, ICE may represent a modifiable factor in the prevention of adverse birth outcomes in nulliparas.
Organophosphate poisoning temporal trends and spatial distribution, Uganda, 2017─2022
Authors: Zavuga Robert 
Published: January 2024

Abstract
Introduction:
Organophosphates (OP) are toxic chemical agents used as agricultural pesticides and insecticides and are one of the commonest agents of poisoning worldwide, responsible for > 3,000,000 poisonings and 300,000 deaths globally per year. As a country with an agriculture-based economy, Uganda has widespread use of pesticides, creating an elevated risk for OP poisoning. We assessed the distribution and temporal and spatial trends of OP poisoning admissions in Uganda during 2017─2022 to guide control and prevention interventions.
Methods
We analysed OP poisoning surveillance data from the District Health Information System version 2 (DHIS2). As per DHIS2, OP poisoning admissions were defined as a hospital stay due to suspected OP poisoning while deaths were defined as inpatient deaths with OP poisoning listed as the cause of death. We calculated annual incidence of OP poisoning admissions per 100,000 population and case-fatality rates per patient admitted with OP at national, regional, and health facility levels. We used the Mann-Kendall (MK) test to determine the strength and direction of the trend.
Results
A total of 37,883 (average: 6,314 per year) OP admissions and 1,599 (average: 267 per year) deaths were reported (case-fatality rate [CFR] = 4.2%) during 2017─2020. Males (incidence = 18/100,000), children < 5 years (incidence = 20/100,000), and residents of Ankole Region (incidence = 26/100,000) were the most affected. CFRs increased with the increasing healthcare level of the admitting health facility. The incidence of OP declined by over 3-fold over the study period (MK=-13, p = 0.02). Kiruhura and Bukwo Districts had consistently high incidences (> 50/100,000) throughout the study period.
Conclusion
There was a significant reduction in incidence of OP poisoning in Uganda during 2017─2020. Males, children < 5 years, and residents in Ankole Region were the most affected. Strengthening sensitization among agricultural and livestock farming communities about the risks of pesticide poisoning and building capacity of health workers and equipping lower-level health facilities to effectively manage medical emergencies including OP poisoning could reduce the OP burden and mortality in Uganda.
Discerning Potent CSF-1R inhibitors for Targeting and Therapy of Neuroinflammation using Computational Approaches
Authors: Adhikari Anupriya , Pandey Anwesh 
Published: January 2024

Abstract
Microglia, the primary cellular mediator of neuroinflammation, plays a pivotal role in numerous neurological disorders. Precise and non-invasive quantification of microglia is of paramount importance. Despite various investigations into cell-specific biomarkers for assessing neuroinflammation, many suffer from poor cellular specificity and low signal-to-noise ratios. Colony stimulating factor-1 receptor (CSF-1R), also known as FMS kinase, has emerged as a promising neuroinflammation biomarker with significant relevance to inflammatory diseases. Additionally, CSF-1R inhibitors (CSF-1Ri) have shown therapeutic potential in central nervous system (CNS) pathological conditions by depleting microglia. Therefore, the development of more specific CSF-1R inhibitors for targeting and treating various CNS insults and neurological disorders is imperative. This study focuses on the search for novel CSF-1R inhibitors. Based on literature for CSF-1R inhibitors, we proposed and investigated ten ligands as novel CSF-1R inhibitors. Among these, the top three ligands, selected based on their maximum binding scores in docking calculations, are subjected to 100 nanoseconds of molecular dynamics (MD) simulation, alongside three reference ligands. All protein-ligand complexes remain stable throughout the dynamics and exhibit minimal fluctuations during the analysis. The results obtained through this study may prove significant for the future design of CSF-1R inhibitors with potential applications in the field of biomedicine.
Evaluating Financial Risk in the Transition from EONIA to ESTER: A TimeGAN Approach with Enhanced VaR Estimations
Authors: Kanaparthi Vijaya 
Published: January 2024

Abstract
This study investigates the evaluation of multivariate time series data using a Generative Adversarial Network (GAN). Calculating the Value at Risk (VaR) for the Euro Overnight Index Average (EONIA) over different time periods and evaluating the financial risk consequences of the EONIA to Euro Short-Term Rate (ESTER) transition are the main objectives. Through the use of a particular GAN called TimeGAN, which focuses on macro-finance temporal and latent representation, the study aims to predict short-rate risk for EONIA. When estimating lower VaR and the 1-day higher VaR for EONIA, the TimeGAN model performs poorly. However, it performs well when estimating upper VaR for 10-day and 20-day periods. The variation of TimeGAN with PLS+FM, which uses Positive Label Smoothing and Feature Matching shows the upper and lower VaR for EONIA over 10 and 20-day periods are excellently estimated by this enhanced model. Simulations for the 20-day EONIA show less variation between TimeGAN variations than a one-factor Vasicek model, even with the proper VaR estimations. This study evaluates the proposed transition mapping from ESTER to EONIA by the European Central Bank (ECB), calculating an ESTER+8.5bps shift with the TimeGAN with PLS+FM. The results do not refute the validity of the ECB's proposed EONIA-ESTER mapping. Additionally, the TimeGAN with PLS+FM accurately predicts VaR for 10 and 20-day periods for ESTER using the EONIA-ESTER mapping. Whereas the one-factor Vasicek model finds it difficult to estimate higher VaR for ESTER over the same time frames.
Response to Selection of Indigenous Chicken in Rwanda Using Within-Breed Selection Strategy
Authors: Habimana Richard , Ngeno Kiplangat , Okeno Tobias Otieno 
Published: January 2024

Abstract
The study evaluated response to selection from within-breed selection strategy for conventional (CBS) and genomic (GBS) breeding schemes. These breeding schemes were evaluated in both high-health environments (nucleus) and smallholder farms (commercial). Breeding goal was to develop a dual-purpose IC for both eggs and meat through selective breeding. Breeding objectives were body weight (BW), egg weight (EW), egg number (EN) and resistance to Newcastle disease (AbR). A deterministic simulation was performed to evaluate rates of genetic gain and inbreeding. Base population in the nucleus was made up of 40 cockerels and 200 pullets. Selection pressure was 4% and 20% in the males and the females, respectively. The impact of nucleus size and selection pressure on rates of genetic gain and inbreeding of the breeding program was investigated through sensitivity analysis. SelAction software was used to predict rates of genetic gain and inbreeding. Results showed that using CBS in the nucleus, the breeding goal was 340.41$ and 1.13 times higher than that in the commercial flock. Inbreeding rate per generation of selected chicken in the nucleus was 1.45% and lower by 1.32 times compared to their offspring under smallholder farms. Genetic gains per generation in the nucleus for BW and EN traits were 141.10 g and 1.07 eggs and 1.12 and 1.10 times greater than those in smallholder farms, respectively. With GBS, the breeding goal was increased by 3.00 times whereas inbreeding rate was reduced by 3.15 times. Besides, using GBS, the selected birds in the nucleus were relatively similar to those in a commercial environment. Finally, the study revealed that the nucleus size and mating ratio influence the rates of genetic gain and inbreeding in both GBS and CBS. This study shows that IC in Rwanda have the potential to be improved through within-breed selection strategy using either CBS or GBS.