bluuebunny/crossref_metadata_2025_split huggingface dataset:
Population Growth and Decline in China: A Geographical Analysis, 1982–2020
Authors: Qiu Yingzhi , Cao Guangzhong , Liu Tao 
Published: February 2025

ABSTRACTUnderstanding historical population processes is crucial for interpreting current trends, forecasting future dynamics, and shaping regional and national development strategies. However, the historical trajectories and heterogeneous determinants of regional population growth and decline remain understudied. This study employs data from long‐term national population censuses, diverse supplementary datasets, and regression models to reveal the historical dynamics and drivers of prefecture‐level population growth and decline in China from 1982 to 2020. Our results disclosed the spread process of regional population decline in quantity and space, identified four major types and eight subtypes of population growth and decline trajectories by combining the regional population growth and decline status across every decade, delineated the distinct spatial patterns of these trajectories, and revealed the differentiated and evolving determinants of regions with population growth in the previous decade and those with population decline. Future trends of regional population growth and decline were predicted based on these analyses. These findings offer the following policy implications for addressing the challenges posed by widespread yet uneven regional population decline: adopting smart shrinkage strategies, enhancing economic and social resilience, and fostering higher‐scale regional cooperation.
Migration's Role in Shaping Socio‐Demographic Structure in the Peripheral Rural Regions: A Case Study of Lithuania
Authors: Ubarevičienė Rūta , Žinys Tautvydas , Kriaučiūnas Edis 
Published: February 2025

ABSTRACTThis paper aims to deepen our understanding of how migration shapes the socio‐demographic structure of the peripheral rural regions. We bridge the fields of peripherality and migration research to address the gap in understanding their interplay. We use Lithuania as a case study, exemplifying the metropolization‐peripheralization trend and selective migration patterns. Our analysis uses a unique longitudinal, geocoded data set covering the entire population, including inner and international migrants, allowing for a detailed examination of migration patterns across spatial and temporal dimensions from 2001 to 2021. The results show significant variations in the characteristics of individuals migrating to and from peripheral rural regions across different directions, with two‐way migration flows playing an important role in shaping the socio‐demographic structure of these regions. Furthermore, migration—particularly inner migration—has become an increasingly important factor influencing population dynamics and contributing to further peripheralization.
Does Migration Widen Mortality Inequalities Between Rural and Urban Areas? Long‐Term Mortality Risk Among Rural Stayers, Rural Migrants, Urban Migrants, and Returners in Norway
Authors: Jakobsen Monika Dybdahl , Fylkesnes Knut , Braaten Tonje 
Published: February 2025

ABSTRACTIn many countries, the main internal migration trend has been from rural to urban areas. However, there is little knowledge of whether internal migration from rural to urban areas contributes to widening geographical inequalities in health and survival. In the present study, we investigated differences in long‐term mortality risk among stayers (individuals who did not move from their rural municipality), rural migrants (individuals who moved to other rural municipalities), urban migrants (individuals who moved to urban municipalities), and returners (individuals who first moved to urban municipalities and then returned to rural municipalities). Data from a population‐based survey carried out among adults in Finnmark aged 30–62 years in 1987/88 was linked to the National Population Register and the Norwegian Cause of Death Registry to identify migration and deaths from recruitment to the health survey up to December 2017. Flexible parametric survival models were used to examine the age‐varying associations between different migration careers and mortality. For both men and women, the estimated mortality risk was lower for all internal migrant groups when compared to stayers. However, for men, the findings only applied to ages under 85 years for rural migrants, 81 years for urban migrants, and 71 years for returners, while for women, the findings applied to ages under 75 years for rural migrants, 78 years for urban migrants, and the age range 46–86 years for returners. The lower mortality risk observed among migrants contributes to widening health inequalities between rural depopulation areas and areas with increasing populations. Migrants to rural areas may limit this effect.
Elucidating Contributions of Drug Transporters/Enzyme to Nonlinear Pharmacokinetics of Grazoprevir by PBPK Modeling With a Cluster Gauss–Newton Method
Authors: Yoshikado Takashi , Aoki Yasunori , Nakamura Ryo , Shida Saeko , Sugiyama Yuichi , Chiba Koji 
Published: February 2025

ABSTRACTGrazoprevir (GZR), a direct‐acting agent for hepatitis C virus, is recognized as a substrate for organic anion transporting polypeptide 1B (OATP1B), cytochrome P450 3A (CYP3A), and P‐glycoprotein (P‐gp). The objective of the present study was to elucidate the contribution of these molecules to the nonlinear pharmacokinetics of GZR using a physiologically based pharmacokinetic (PBPK) model. Utilizing plasma concentration–time profiles of GZR derived from reported dose‐escalation (50–800 mg) clinical studies and cumulative excretion data, around 10 parameters, including Michaelis constants (Km) for OATP1B, CYP3A, and P‐gp, were estimated via a cluster Gauss–Newton method (CGNM). Parameter combinations that could reproduce the clinical data of GZR were obtained; however, discrepancies were noted between the in vivo estimated Km and the corresponding in vitro Km. Next, by incorporating the in vitro Km values into our PBPK–CGNM analyses utilizing a penalized parameter method, newly obtained parameter combinations appropriately reflected both the in vivo and in vitro observations. Particularly regarding OATP1B, while saturation of uptake was not clearly observed in the in vitro experiments without human serum albumin (HSA), Km values capable of explaining in vivo saturation were obtained under physiological HSA concentrations. By estimating the extent of saturation for each molecule in the liver and intestine and conducting sensitivity analyses of the Km values, it was inferred that OATP1B3 contributed the most to the nonlinearity of plasma GZR concentrations, followed by P‐gp. In conclusion, the PBPK–CGNM, supplemented by penalized in vitro parameters, was shown to be effective for analyzing complex pharmacokinetics involving drug transporters and enzymes.
Effects of Saffron Supplementation on Glycolipid Metabolism and Blood Pressure in Patients With Metabolic Syndrome and Related Disorders: A Systematic Review and Meta‐Analysis of Randomized Controlled Trials
Authors: Zhang Xiaolei , Miao Jinxin , Song Yagang , Miao Mingsan 
Published: February 2025

ABSTRACTSaffron is a traditional herbal medicine used to treat conditions associated with metabolic syndrome (MetS). However, the conclusions of relevant clinical studies have been inconsistent. This study aimed to assess the impact of saffron supplementation on the metabolism of glycolipids and blood pressure in individuals with MetS and related disorders. Web of Science, PubMed, Cochrane Library, Scopus, and Embase were comprehensively searched for studies investigating saffron supplementation for MetS and related disorders up to February 2024. Stata 17.0 was used to conduct the Meta‐analysis. Twenty‐five randomized controlled trials (RCTs) were included in this study, involving 1486 participants with MetS and related conditions. Compared to placebo, saffron supplementation triggered significant reductions in fasting blood glucose (FBG) (WMD: −6.67 mg/dL; 95% CI: −10.55, −2.78; p = 0.001; I2 = 50.0%), glycosylated hemoglobin A1c (HbA1c) (WMD: −0.25%; 95% CI: −0.35, −0.14; p < 0.001; I2 = 0.0%), total cholesterol (TC) (WMD: −4.77 mg/dL; 95% CI: −8.83, −0.71; p = 0.021; I2 = 31.8%), systolic blood pressure (SBP) (WMD: −1.15 mmHg; 95% CI: −1.66, −0.64; p < 0.001; I2 = 41.8%), and diastolic blood pressure (DBP) (WMD: −1.61 mmHg; 95% CI: −1.88, −1.34; p < 0.001; I2 = 7.0%). However, no significant changes were observed for homeostatic model assessment for insulin resistance (HOMA‐IR), triglyceride (TG), low‐density lipoprotein cholesterol (LDL‐C), high‐density lipoprotein cholesterol (HDL‐C), body mass index (BMI), and waist circumference (WC). Saffron supplementation has an improving effect on FBG, HbA1c, TC, DBP, and SBP in patients with MetS and related disorders. Nonetheless, additional high‐quality RCTs involving diverse ethnic populations are necessary to validate this effect.
Enhancing Human Post‐Exposure Rabies Prophylaxis in Canine Rabies Endemic Regions With an Interactive Web Solution
Authors: Belsare Aniruddha V. , Briggs Deborah J. , Gongal Gyanendra , Mani Reeta S. , Rupprecht Charles E. 
Published: February 2025

ABSTRACTDespite the availability of effective biologics, rabies continues to impact several low‐ and middle‐income countries. More than 50,000 people succumb to rabies every year due to the lack of timely and appropriate post‐bite care. Biologics used in post‐exposure prophylaxis, such as rabies vaccine, rabies immune globulins, and rabies monoclonal antibodies, are not readily available and often in short supply in the developing world, especially in Asia and Africa, where rabies is endemic in domestic dog populations and poorly controlled. Moreover, many healthcare professionals in these settings have less than ideal knowledge of current post‐exposure prophylaxis guidelines. To combat this, we have integrated current post‐bite prophylaxis guidelines and accurate information about the availability of rabies biologics into an interactive, user‐friendly web application, ZeroRabiesApp (ZRA). Designed as a point‐of‐care tool for treating dog bite cases, ZRA generates a customized post‐exposure prophylaxis schedule using the user‐provided date of exposure. The schedule is based on the latest guidelines developed by the World Health Organization (WHO) and the Centers for Disease Control and Prevention (CDC). The ZRA also provides access to the rabies biologics database that can be used to find the nearest locations where rabies biologics needed for post‐exposure prophylaxis are currently available. The freely available app can offer a simple, real‐time, and local solution to prevent human rabies deaths following potentially rabid exposures like dog bites.
Remediation of Iron Ore Tailings From Brumadinho (Brazil), Polymeric Waste From Polyester Fabrics and From PET Bottle Powder Based on the Production of Ecological Bricks
Authors: da Silva Hélio Elias , Filho Nelson Roberto Antoniosi 
Published: February 2025

ABSTRACTMining activities generate large amounts of waste in the form of mud that is disposed of in containment dams. When such dams collapse, serious accidents can happen, like the one that occurred in Brumadinho, Minas Gerais, Brazil, killing 272 people and contaminating rivers and large areas of native forests. On the other hand, there are also two types of plastic waste which after production and use are disposed of in the environment or landfills, causing contamination and leading to the release of microplastics: (1) scraps from the textile industry and (2) polyethylene terephthalate (PET) plastic packaging. This work presents a proposal for the remediation of three waste materials (iron ore tailings, polyester fabric waste, and PET plastic waste). In this sense, two kinds of bricks were produced, one of them combining iron ore tailings and polyester fabric wastes, and the other, combining iron ore tailings and PET plastic wastes. Both the bricks were evaluated for the construction of social housing. The results show that these bricks are similar to soil‐cement bricks, with which windbreak walls and walls of residential buildings can be built, supporting all the loads concerning a popular Brazilian housing project. It can be said that a new composite material has been developed, with appropriate technical properties such as compressive strength and water absorption, to reduce these three environmental liabilities and the consumption of virgin raw materials, normally removed from the environment, in addition to reducing the release of those pollutants into the environment.
Featured Cover
Authors: Palmquist Emily C. , Deemer Bridget R. , Metcalfe Anya N. , Kennedy Theodore A. , Bair Lucas S. , Fairley Helen C. , Grams Paul E. , Sankey Joel B. , Yackulic Charles B. 
Published: February 2025

The cover image is based on the article eZ flow metrics: Using z‐scores to estimate deviations from natural flow in the Colorado River below Glen Canyon Dam by Emily Palmquist et al., https://doi.org/10.1002/rra.4360.
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An empirical equation for sediment transport capacity of overland flow: Integrating slope, discharge, and particle size
Authors: Pereira Ryan , Gharabaghi Bahram , Bonakdari Hossein , Safadoust Azadeh 
Published: February 2025

AbstractAccurate estimation of sediment transport capacity is crucial for effective soil erosion modeling and management. While empirical methods offer a practical approach for calculating sediment transport capacity using limited data, existing equations often lack reliability and applicability across a broad range of scenarios. This study addresses this gap by developing an empirical equation based on extensive datasets encompassing a wide spectrum of hydraulic and physical conditions ranging from slopes (1%–45%), unit flow discharges (0–15 × 10−2 m2 s−1), and median particle sizes from (0.021–10.5 mm). The proposed equation integrates slope, discharge, and particle size to predict sediment transport capacity, leveraging advanced machine learning techniques. It was rigorously tested against other empirical equations, demonstrating superior performance with a coefficient of determination (R2) of 0.99 and a Nash‐Sutcliffe efficiency of 0.99. The equation's strong alignment with physical sediment transport principles, particularly its similarity to stream power equations, underscores its theoretical robustness and practical relevance. Findings indicate that sediment transport capacity increases with discharge and slope while decreasing with particle size. Notably, rainfall intensity and flow depth did not significantly impact sediment transport capacity, emphasizing the equation's focus on the most influential variables. This research presents a significant advancement in sediment transport modeling, providing a reliable and accurate tool for a wide range of conditions and contributing valuable insights for soil erosion and sediment management. Future work should involve further validation with additional datasets to enhance the equation's applicability and robustness.
Investigation of Compounds Found in Ginger (Curcuma longa L.) as Inhibitors for PTP1B for the Treatment of Type 2 Diabetes Using Molecular Docking and Molecular Dynamics Approaches
Authors: Ercan Selami , Arslan Gökçe Çiçek , Pirinççioğlu Necmettin 
Published: February 2025

AbstractAlthough it is known that insulin resistance is caused by defects in insulin signaling, the underlying mechanisms are not known in detail. Protein–tyrosine phosphatase 1B, a negative regulator of leptin and insulin signaling pathways, is known to be an effective target in the treatment of type 2 diabetes. This study involves the screening of 30 natural compounds found in ginger as an alternative drug against protein‐tyrosine phosphatase 1B by means of molecular docking, molecular dynamics and MM‐PB(GB)/SA methods. 12 compounds had comparable docking scores (−5.7 kcal/mol to −9.2 kcal/mol) compared to the available protein–tyrosine phosphatase 1B inhibitors with docking scores −8.9, −9.4, and −10.0 kcal/mol. In addition to promising docking results, molecular dynamics and binding free energy calculations approved that ginger compounds could have inhibition effects on protein–tyrosine phosphatase 1B enzyme, where 22M2 ligands showed the best binding with the value of −43.42 kcal/mol according to MM–PBSA method. As a result, some compounds from natural sources may serve models for the drug design against protein–tyrosine phosphatase 1B, which is an important target in the treatment of type 2 diabetes.
Exploring the Reaction Surface of Cu(I) Transfer from Atx1 to Ccc2a Protein: A Theoretical Study
Authors: Sundar J. Vijaya , Jesni M. Jacob , Rajapandian Varatharaj , Prakash Muthuramalingam , Subramanian Venkatesan 
Published: February 2025

AbstractIn this study, a detailed mechanism for the copper transfer between the yeast Atx1 and Ccc2a (P‐type‐ATPase) is proposed. To explore the potential energy surface (PES) of the reaction pathway, the density functional theory (DFT)‐based B3LYP/6‐31+G**∪Lanl2DZ method was used for the active site model. The effect of protein environment on the reaction pathway was unraveled by Our own N‐layered Integrated molecular Orbital and molecular Mechanics (ONIOM model) using B3LYP/6‐31+G**∪Lanl2DZ:UFF method. Results obtained from the calculations unveil the formation of kinetically stable 3‐coordinated intermediate IM3(ONIOM). It also provides information on the irreversibility of Cu(I) transfer from Atx1 to Ccc2a domain. The proposed mechanism enables us to understand the rate‐determining step and activation barrier of the transfer, which is 14.15 kcal/mol for active site model and 22.87 kcal/mol for ONIOM model. It is evident from NBO analysis that the interaction between K65‐Atx1 and Cu(I)–S3 unit is mediated by the water molecule, which is responsible for the stabilization of the 3‐coordinate intermediate (IM3). These results provide a new insight into the Cu(I) transfer mechanism in chaperones.
Noncovalent Interactions and Physicochemical Properties of an 8‐Hydroxyquinolinium‐Bromoferrate (III) Hybrid Material: Experimental and Computational Approaches
Authors: Jellali Aycha , Haouas Amel , Karâa Najla , Hamdi Besma , Hajji Melek 
Published: February 2025

AbstractA novel organic‐inorganic ferrate (III) hybrid compound, bis(8‐hydroxyquinolinium) tetrabromoferrate (III) bromide [(8‐HQ)₂FeBr₄]Br, was synthesized at room temperature via the slow evaporation method. Single‐crystal X‐ray crystallography, coupled with Hirshfeld surface analysis, revealed that the noncovalent hybrid assembly is governed by classical (O─H···Br and N─H···Br) and unconventional (C─H···Br) hydrogen bonding, as well as π‐stacking interactions. Notably, a unique Anion···π interaction between the [FeBr₄]⁻ anion and the hydroxyquinoline heterocycle was observed. Furthermore, a multi‐approach quantum mechanical method with dispersion‐corrected DFT (ωB97X‐D/aug‐cc‐pVTZ) was employed to analyze all identified noncovalent interactions, providing insights into their strength and nature. In addition, vibrational characteristics and optical properties were investigated using Infrared and Raman spectroscopies, as well as UV–visible and photoluminescence (PL) techniques. Finally, frontier molecular orbital (FMO) and Mulliken charge analyses were performed to determine the electronic features of the compound. A strong agreement was found between the experimental and theoretical findings.
Preparation of Mixed Matrix Membranes Based on Covalent Organic Frameworks for Dye Separation from Water
Authors: Lin Menghao , Wang Linghao , Li Wei , Chen Li , Chen Jiangrong , Yan Hao , Zhou Peizhang , Dong Lichun , Zhou Cailong 
Published: February 2025

AbstractThe pure organic nature and nanoporous structure of covalent organic frameworks (COFs) position them as promising candidates for mixed matrix membranes (MMMs). In this study, we synthesized TFB‐BD(Me)2 COFs as a nanofiller to fabricate MMMs for water treatment. The TFB‐BD(Me)2 particles exhibited significantly high crystallinity, high BET surface area, and uniform particle size, and could be synthesized at low temperature. We conducted a comprehensive investigation into the membrane structure, properties, and dye separation performance of the TFB‐BD(Me)2‐incorporated MMMs. Our results demonstrate that MMMs containing 1.0 wt% TFB‐BD(Me)2 exhibited enhanced water permeance and dye rejection, overcoming the traditional trade‐off between permeability and selectivity in polymer membranes. These next‐generation COFs‐based MMMs offer high efficiency, resource conservation, and cost‐effectiveness, showing great potential for practical water purification applications.
2‐(3‐Iodo‐4‐Methylphenyl)‐4‐(aryl)oxazol‐5(4H)‐one Analogs: Synthesis, Anticancer Screening, SAR, in silico Molecular Docking, and ADMET Studies
Authors: Patel Umang P. , Unjiya Parth S. , Rathod Vaishali K. , Dabhi Ranjitsinh C. , Trivedi Vidhi A. , Shah Manish K. 
Published: February 2025

AbstractIn this study, ten analogues of 2‐(3‐iodo‐4‐methylphenyl)‐4‐(aryl)oxazol‐5(4H)‐one (3a‐j) were synthesized using the Erlenmeyer reaction condition, achieving satisfactory yields of the 5‐oxazolone scaffold. The process involved coupling 3‐iodo‐4‐methylbenzoic acid with tert‐butyl glycinate to form tert‐butyl (3‐iodo‐4‐methylbenzoyl) glycinate (1), followed by ester hydrolysis to obtain (3‐iodo‐4‐methylbenzoyl) glycine (2). Condensation of compound (2) with various aromatic aldehydes yielded the desired derivatives (3a‐j). The compounds were characterized using various spectroscopic techniques. To evaluate their potential, the anticancer activity of compounds (3a‐j) was assessed against nine panels of different cancer cell lines following the National Cancer Institute (NCI US) protocol at a concentration of 10−5 M. Growth percentage (GP) and percentage growth inhibition (PGI) were calculated for each compound. Additionally, the new analogues were subjected to molecular docking studies to explore their interactions within the active binding site of 7JKZ and 6YID target protein, aiming to understand their binding modes and the favourable interactions of the active compounds. Furthermore, ADMET predictions revealed that most of the synthesized compounds displayed drug‐like properties with minimal adverse effects and toxicity. These results represent substantial progress in cancer research and offer promising potential for future advancements.
G‐Series Agents Studied via Molecular Dynamics Simulations
Authors: Chalaris Michail , Koufou Antonios 
Published: February 2025

AbstractG‐series nerve agents, including sarin, soman, and tabun, are highly toxic organophosphorus compounds that pose a significant threat to global security due to their devastating physiological effects and potential for widespread harm. These agents act by irreversibly inhibiting acetylcholinesterase, disrupting neural communication and causing severe outcomes such as respiratory failure and death. Despite their classification as prohibited substances under the Chemical Weapons Convention (CWC), their use in conflicts and terrorist activities underscores the urgent need for advanced research to develop effective countermeasures. This study employs molecular dynamics simulations to investigate the physicochemical properties and molecular behavior of sarin, soman, and tabun. Detailed models are developed to predict thermodynamic parameters, such as density and diffusivity, as well as molecular interactions. While sarin has been extensively studied, the novel models for soman and tabun address significant gaps in the literature, offering a deeper understanding of their unique structural and dynamic characteristics. The findings provide critical insights for the development of detection technologies, neutralization strategies, and decontamination protocols. By integrating computational approaches, this research advances the safe and ethical study of toxic agents, contributing to global efforts to mitigate the risks associated with chemical warfare agents.