bluuebunny/crossref_metadata_2025_split huggingface dataset:
Novel Fluorine-containing Energetic Materials: How Potential are They? A Computational Study of Detonation Performance
Authors: Yang Jing , Bai Tiantian , Guan Junxia , Li Minbei , Zhen Ziyu , Dong Xiangyi , Wang Yahui , Wang Yu 
Published: May 2023

Abstract
High energy density materials (HEDMs) have emerged as a research focus due to their advantageous ultra-high detonation pressure and velocity. The key objective of this study is to design materials with the best performance. Density functional theory (DFT) was utilized to evaluate the geometric structure, energy properties, and sensitivities of 28 designed F-containing derivatives. The theoretical density (ρ) and heat of formation (HOF) were used to estimate the detonation velocity (D) and pressure (P) of the title compounds. Our study shows that the introduction of fluorine-containing substituents or fluorine-free substituents into the CHOFN backbone or the CHON backbone can significantly enhance the detonation performance of derivatives. Among them, derivative B1 exhibites the best overall performance, including superior density, detonation performance, and sensitivity (P = 58.89 GPa, D = 8.02 km/s, ρ = 1.93 g/cm³, and characteristic height H50 = 34.6 cm). Our molecular design strategy contributes to the development of more novel HEDMs with excellent detonation performance and stability. It also marks a significant step towards a material engineering era guided by theory-based rational design.
Methods For an accurate analyze, we employed the B3LYP functional with the 6-31+G(d,p) basis set for geometry optimization and exploration of physicochemical properties of the materials. The minima with no imaginary frequencies were confirmed using harmonic vibrational frequency results at the same theory level. With the assistance of DFT calculation, the quantum properties of the materials were analyzed using the Chapman-Jouguet (C-J) thermodynamic detonation theory. Our broad analysis facilitated an extensive assessment of these properties.
Bayesian spatio-temporal modeling of hyperlipidemia risk in Iran; A repeated cross-sectional analysis
Authors: Alinia Shayesteh , Arsang-Jang Shahram , Mansouri Kamyar 
Published: May 2023

Abstract
Background:There is little information about the use of hierarchical Bayesian approaches to accurately investigate the spatial distribution of relative risk of hyperlipidemia in Iran. In this research, we used hierarchical Bayesian models and examined the spatial distribution of relative risk of hyperlipidemia in separate provinces throughout Iran.
Methods:in this study, all individuals with hyperlipidemia in all provinces of Iran in 2019. The main variables of the study included average age, gender, and number of cases of hyperlipidemia in each province. The population of each province was obtained from the Iranian Statistics Center, and was used to compute the disease prevalence, and the expected number of cases. Besag-York-Mollié (BYM) and Besag-York-Mollié 2 (BYM2) models to analyze data and Hamiltonian Monte Carlo method was also applied for parameter estimation.
Results:The relative risk of hyperlipidemia was greater than 1 in 16% (95% CI: (0.304, 0.879)) of Iranian provinces (posterior probability > 0.8). Therefore, those aged >50 years old in Fars, Isfahan, Khuzestan, Razavi Khorasan and Tehran provinces were increasingly at risk of hyperlipidemia. The study found that women aged >70 years had the lowest average incidence of hyperlipidemia (RR=-0.86; 95% CI: (-1.13, -.0463)), while men aged 65-69 had the highest average incidence (RR=1.41; 95% CI: (-0.674, -0.129)).
Conclusions: Our results show various relative risks of hyperlipidemia in different regions of the country, with some provinces at a higher risk. Moreover, the finding that women aged 70 years and above have the lowest average incidence of hyperlipidemia highlights the importance of early detection and management of the condition in younger age groups. Healthcare providers should focus on preventive measures, such as regular health screenings and lifestyle modifications, to reduce the risk of hyperlipidemia in high-risk populations.
Absence of a Lover Promote Dyadic Competition through the Strengthened Interpersonal Neural Synchronization in the Intimate Relationship
Authors: Jia Shuyu , Meng Yujia , Gao Yuan , Ao Lihong , Yang Lei , Wang He , Liu Yingjie 
Published: May 2023

Abstract
Interbrain synchronization is considered the foundation of consciousness. When people jointly complete a social interaction, there is an inevitable overlap in their cognitive activities; brain synchronization is also considered a sign of individuals completing social interaction together. Based on Darwin's sexual selection theory, this study explored the influence of intimate relationship lover's companionship on female individual competitive interaction and peer brain coupling with competitors through EEG hyperscanning technology, using visual cue-target paradigm and taking inter-brain synchronized phase lock value (PLV) as a measurement index. The research results showed that in competitive interactions, there is a significant increase in theta and alpha frequency band activity between women and their competitors' brains. Brain synchronization is strongest when lovers are not around and women compete with same-sex competitors. In addition, there was a significant negative correlation between brain synchronization and behavioral DRT. The research results indicate that intimate companionship impacts the early alertness and late cognitive execution mechanisms of female individuals in competition. Women tend to focus on competitive tasks when their partner is not around. Moreover, due to intimate relationships, women in the romantic group pay less attention to opposite-sex competitors, while they pay more attention to same-sex competitors. This study demonstrates the impact of intimate relationship partner companionship status and opponent gender on individual female competition and improves the theoretical explanation of intimate relationships and competitive interaction.
Straw return enhanced soil carbon and nitrogen fractions and nitrogen use efficiency in a maize-rice rotation system
Authors: Wang Yanwen , Qin Mingguang , Zhan Ming , Liu Tianqi , Yuan Jinzhan 
Published: May 2023

Abstract
Considering straw resource utilization and air pollution prevention, straw return has been commonly practiced in China. However, the practicability of plenty straw return in an emerging maize-rice rotation and their effects on soil C and N pools have not been extensively investigated. This study was to examine effects of straw return on soil nutrients, soil functional C and N fractions, then to figure out their relationships with yield and N use efficiency. Two treatments of straw return (S2Nck) and without straw return (S0Nck) were compared in 3-year field experiment, and subplots without N application were added in their respective plots in the third year. The results showed that, relative to the control (S0Nck), straw return significantly increased soil mineralized nitrogen (Nmin), available P, and exchange K content by 11.7%, 41.1%, and 17.4% averaged across 3-year experiment, respectively. Straw return substantially increased soil dissolved organic C (DOC), microbial biomass C (MBC), and microbial biomass N (MBN) content by 73.0%, 25.2%, and 36.8%, respectively. Furthermore, straw return markedly increased C and N retention in particulate organic matter in microaggregates (iPOM) and mineral associated organic matter within microaggregates (intra-SC), but significantly reduced in free mineral associated organic matter (free-SC) fraction. The structural equation modeling analysis showed that yield and the partial factor productivity of N (PFPN) were positively correlated with labile and slow soil C and N fractions. Consequently, straw incorporation significantly increased grain yields of maize by 14.7% and rice by 15.1%. The annual potential reduction proportion in fertilizer-N induced by straw return (PRP) was estimated to 25.7% in the third year. This study suggests that incorporation of straws is an effective way to enhance soil nutrients and regulate soil C and N pools to improve crops production and has the potential to reduce N fertilizer application under maize-rice rotation in subtropical regions.
One-pot, three-component synthesis, anti-bacterial and molecular modelling studies of novel benzimidazole based isoindoline-1,3-dione and benzo[4,5]imidazo[2,1-b]thiazol hybrids
Authors: Chedupaka Raju , Perugu Shyam , Mamidala Srikanth , Papisetti Venkatesham , Penta Santhosh , Vedula Rajeswar Rao 
Published: May 2023

Abstract
A series of metal-free, thioalkylated benzimidazole-based isoindoline-1,3-dione (4a-w) and N-fused 4,5-benzo[4,5]imidaz[2,1-b]thiazole (5a-h) derivatives were synthesized via a novel, one-pot three-component approach. All the synthesized scaffolds were well characterized by analytical and spectroscopic techniques. The usefulness of this reaction is that it involves easy workup, shorter reaction time, broad substrate scope, and column-free purification of the products. Further, the synthesized scaffolds (4a-w) were evaluated for their in-vitroanti-microbial activity using two Gram-positive and two Gram-negative bacterial cell lines Escherichia coli, Salmonella typhi, Staphylococcus aureus and Micrococcus luteus by agar well diffusion method. Among tested compounds, compounds 4a, 4g, 4j, 4q, 4s, and 4t showed significant invitro antibacterial activity against Gram-positive and Gram-negative bacterial cell lines. Further, we have also insight of molecular docking studies, based on the docking results compounds 4s, 4j, 4a, 4q, 4t, and 4g have shown stable binding interaction with streptomycin drug with active site of the B-DNA (PDB ID: 1BNA). The antibacterial activity, and molecular docking studies of the title compounds were suggested that these are promising anti-bacterial active skeletons.
Electron Density Analysis on the Alpha Acidity of Nitriles
Authors: López José Luis , Teixeira Filipe , Graña Ana M. , Mosquera Ricardo A. 
Published: May 2023

Abstract
24 substituded cyanocompounds and the corresponding anions obtained upon H +-abstraction from diverse positions were subjected to an electron density analysis with the Quantum Theory of Atoms in Molecules (QTAIM). All the electron densities were obtained at the B3LYP/6-31++G(2d,2p) level on completely optimized geometries. In accordance to experimental evidence, α-H + abstraction is found as the most favored one (by at least 100 kJ mol-1 in all the tested compounds). The presence of additional resonance electron attractors reduces significantly the α-deprotonation energy, whereas this magnitude is quite insensitive to the inclusion of resonance electron donors. The electron density rearrangement accompanying the deprotonation is apparently in line with the predictions of the resonance model (RM). In fact, a significant part of the electron density gained by expelling the proton is transferred to cyano N and to other groups where significant resonance structures delocalize the negative charge. Nevertheless, some significant modifications have to be introduced on the RM picture when the QTAIM results are studied in detail.
NME4 promotes cell malignant process by targeting SMAD2 in colorectal cancer
Authors: FANG Zhengyu , GE Qiongxiang , CHEN Zhi , QI Haixin , ZHENG Boan 
Published: May 2023

Abstract
Nucleoside diphosphate kinase 4 (NME4) is aberrantly expressed in several cancer types. However, the function of NME4 in colorectal cancer (CRC) remains to be elucidated. Bioinformatic analysis and clinical sample collection revealed that NME4 was highly expressed in CRC tissues and positively correlated with stage and tumor size. Knockdown of NME4 expression inhibited the proliferation and migration of CRC cells and promoted apoptosis. Moreover, NME4 inhibition in vivo markedly suppressed the size and weight of tumors. Then, cDNA microarray and Ingenuity Pathway Analysis (IPA) analysis were applied to identify SMAD2 and mTOR signaling pathways as downstream targets of NME4. And it was confirmed that SMAD2 was significantly reduced in CRC tissues and significantly correlated with AJCC staging and positive numbers. Furthermore, overexpression of NME4 resulted in a substantial increase in SMAD2 expression. NME4 overexpression promoted cell proliferation and migration, whereas knockdown of SMAD2 greatly reversed its effects. Together, these results suggested that NME4 may act as a novel tumor-promoting factor that promotes CRC progression by regulating SMAD2 and mTOR signaling pathways.
Serum Calcium and Magnesium Levels in Women with Uterine Fibroids at a University Teaching Hospital in Southwest Nigeria: A Comparative Cross-Sectional Study
Authors: ADEBOJE-JIMOH Fatimah , OKUNADE Kehinde Sharafadeen , OLORUNFEMI Gbenga , OLAMIJULO Joseph Ayodeji 
Published: May 2023

Abstract
Background: Studies have suggested the potential roles of serum trace elements such as calcium and magnesium in the development of uterine fibroids.
Aims: This study compared magnesium and calcium serum levels in reproductive-age women with and without uterine fibroids in Lagos, Southwest Nigeria.
Methods: A comparative cross-sectional study of 194 parity-matched women with or without a sonographic diagnosis of uterine fibroids enrolled at a university teaching hospital in Lagos, Southwest Nigeria. Participants’ sociodemographic, ultrasound, and anthropometric information as well as the estimated serum levels of calcium and magnesium were collected for statistical analyses.
Results: This study found significant negative associations between low serum calcium levels and uterine fibroids (adjusted odds ratio= 0.06; 95% CI: 0.004, 0.958; p=0.047), uterine size (p=0.004), and the number of fibroid nodules (p=0.030). However, no significant association was observed between serum magnesium levels and uterine fibroids (p=0.341).
Conclusion: The findings of this study suggest the promising role of calcium-rich diets and supplements in the prevention of uterine fibroids among Nigerian women. However, future longitudinal studies are required to further evaluate the potential role of these trace mineral elements in the development of uterine fibroids.
Non-HDL cholesterol and long-term follow-up of metabolic syndrome outcome
Authors: Vazirian Fatemeh , Darroudi Susan , Rahimi Hamid Reza , Latifi Mohamad Reza , Shakeri Behrouz , Abolbashari Samaneh , Mohammadpour Amir Hooshang , Esmaily Habibollah , Mouhebati Mohsen , Samadi Sara , Mobarhan Majid Ghayour 
Published: May 2023

Abstract
Background Non-high-density lipoprotein-cholesterol (non-HDL-C) has been identified as a potential biomarker for metabolic syndrome (MetS). However, its predictive capability for MetS varies among different ethnic groups, indicating the need for further clarification. This study aimed to investigate the potential role of non-HDL-C in the early diagnosis of MetS in the Iranian population using a longitudinal study with a 10-year follow-up period.Methods Our study included 4684 individuals from the MASHAD (Mashhad Stroke and Heart Atherosclerotic Disorder) cohort, followed for 10 years to investigate the association between non-HDL-C and the incidence of MetS. We also assessed the contribution of individual components of MetS to the overall burden.Results Out of 7561 individuals, who completed 10-years follow-up, 3085 subjects developed MetS. Non-HDL-C levels ≥ 130 had a 28% higher risk of developing MetS (relative risk (RR),1.27; 95% confidence interval (CI), 1.14–1.41). Elevated waist circumference (WC) had the strongest association with MetS incidence (RR,1.51; 95% CI, 1.45–1.58), whereas triglyceride (TG) levels ≥ 150 mg/dl demonstrated the weakest association (RR,1.07; 95% CI, 1.01–1.15). Fasting blood glucose (FBG) levels ≥ 100 mg/dl were not significantly linked to MetS burden. Conversely, higher HDL-C levels show protective effect against the risk of MetS (RR, 0.87; 95% CI: 0.76-1.00), while blood pressure (BP) levels ≥ 130 mmHg or diastolic BP levels ≥ 85 mmHg increased the risk of MetS incidence (RR, 1.081; 95% CI: 1.037–1.127).Conclusions Elevated non-HDL-C and increased WC are significant predictors of MetS in our population. To reduce the risk of MetS development, strategies targeting non-HDL-C levels and weight loss should be emphasized.
Analysis of lead pollution sources in roadside soil based on the isotope tracing method
Authors: Yu Aihua , Xu Beibei , Yang Qiyue , Yang Yu , Ren Zhijian , Li Kangjian 
Published: May 2023

Abstract
With the accelerated pace of road construction, road traffic sources are becoming one of the main sources of environmental heavy metals pollutants in addition to industrial pollution sources. Studies have shown that the heavy metals pollutants generated during transportation mainly include lead (Pb) and other elements. Most studies have focused on the characteristics and distribution patterns and qualitative source analysis of heavy metals pollution in roadside soils. However, systematic quantitative analysis of heavy metals in roadside soils and the atmosphere has not yet been achieved, which makes it difficult to effectively support the prevention and management of heavy metals pollution in roadside soils. Therefore, in this study, to clarify the sources of Pb in the roadside atmosphere and soils and their relative contributions, roadside atmospheric dustfall, sediment and soil samples were collected in industrial and nonindustrial areas, and the Pb isotopic values of the samples were determined via inductively coupled plasma–mass spectrometry (ICP‒MS). The sources of Pb in the roadside atmosphere and soil samples were quantified by isotope tracing. The results showed that vehicle emissions contributed the most to Pb in the roadside atmosphere, followed by road sediment and natural atmospheric dustfall, with contributions of 43%-49%, 35%-40% and 15%-17%, respectively. Roadside atmospheric dustfall contributed the most to Pb in roadside soil, followed by road sediment, with contributions of 68%-69% and 31%-32%, respectively, in nonindustrial areas and 61%-62% and 38%-39%, respectively, in industrial areas. The study results provide a basis for the prevention and control of Pb pollution in roadside soils.
Remediation processes of hexavalent chromium from groundwater: a short review
Authors: Acharyya Sukanya , Das Anirban , Thaker T. P. 
Published: May 2023

Abstract

Understanding the sources and controlling processes of various groundwater contaminants and their removal methods is extremely important, as groundwater contamination is intricately linked to human health. Chromium (Cr) is a common groundwater contaminant with both natural and anthropogenic origins. Dissolved Cr exists in hexavalent and trivalent forms – while the former is carcinogenic and more soluble – the latter is a micronutrient at low levels and is less soluble. Therefore, most chromium removal methods rely on reducing the hexavalent chromium to its trivalent state to decrease the Cr-toxicity. In recent years, several experimental methods have been attempted for hexavalent chromium removal from aqueous media/groundwater. This paper reviews the recent findings on Cr removal by important, effective, and widely used methods such as adsorption by nanoscale zero-valent Fe-based and conventional materials, electrocoagulation (EC), and bioremediation. The reaction pathways, mechanisms, and effectiveness of each method are also highlighted. The role of parameters such as solution pH and temperature, initial Cr(VI) concentration, contact time with the reducing agent, adsorbent dose, and the presence of competing ions on Cr removal was evaluated. Many of the methods exhibit high (&gt;90%) Cr removal efficiency; the main challenge would be to apply these methods for large-scale water treatment.
Internet of things with nanomaterials-based predictive model for wastewater treatment using stacked sparse denoising auto-encoder
Authors: Neelakandan S. , Reddy N. V. RajaSekhar , Ghfar Ayman A. , Pandey Sadanand , Kiran Siripuri , Thillai Arasu P. 
Published: May 2023

Abstract
Wastewater is a serious concern for the environment. There is a substantial amount of toxins that are discharged continuously from several pharmacological companies that lead to serious damage to public health and the ecosystem. Present wastewater treatment technologies include primary, tertiary, and secondary treatments that remove numerous contaminants; but pollutants in the nanoscale range were hard to remove with these steps. Some of these include inorganic and organic pollutants, pathogens, pharmaceuticals, and pollutants of developing concern. The utility of nanoparticles was a promising solution to this issue. Nanoparticles have exclusive properties permitting them to potentially eliminate residual pollutants but being eco-friendly and inexpensive. This study develops a new Archimedes optimization algorithm (AOA) with Stacked Sparse Denoising Auto-Encoder (SSDAE) model, named AOA-SSDAE for wastewater management in the IoT environment. The presented AOA-SSDAE technique aims to predict wastewater treatment depending on the influent indicators. In the presented AOA-SSDAE technique, the IoT devices are initially employed for the data collection process and then data normalization is performed to transform the collected data into a uniform format. For the predictive process, the SSDAE model is employed in this paper. To improve the SSDAE model's prediction capability, the AOA-based hyperparameter tuning process is involved.
Generation of Autoantibodies in Metal-catalyzed Oxidatively
Damaged DNA in Various Cancer Subjects
Authors: Ahmad Saheem , Alshammari Qurain Turki , Rafi Zeeshan , Rehman Shahnawaz , Khan Mohd. Yasir , Faisal Mohd. , Alatar Abdulrahman A. 
Published: May 2023

Background:
Free radicals exist as unstable and highly reactive substances, occurring
both in and outside the body. Free radicals are labeled as electron-hungry molecules
formed from metabolism and endogenous burning of oxygen. They are transported in cells,
upsetting the arrangement of molecules and instigating cellular injury. Hydroxyl radical (•OH)
is one of the highly reactive free radicals, which damages the biomolecules in its close vicinity.

Methods:
In the present study, DNA was modified by the hydroxyl radical generated via the
Fenton reaction. The •OH-oxidized/-modified DNA (Ox-DNA) was characterized by UV-visible
and fluorescence spectroscopy. Thermal denaturation was performed to reveal the susceptibility
of modified DNA toward heat. The role of Ox-DNA was also established in probing the
presence of autoantibodies against Ox-DNA in the sera of cancer patients by direct binding
ELISA. The specificity of autoantibodies was also checked by inhibition ELISA.

Results:
In biophysical characterization, an increase in hyperchromicity and relative reduction
of fluorescence intensity for Ox-DNA was reported compared to the native DNA analog.
A thermal denaturation study revealed that Ox-DNA was highly susceptible to heat in comparison
to the native conformers. The direct binding ELISA showed the prevalence of autoantibodies
from cancer patient sera separated for immunoassay detection against the Ox-DNA.
The generated autoantibodies against the Ox-DNA were detected as highly specific
against bladder, head, neck, and lung cancer, which was further confirmed by the inhibition
ELISA for the serum and IgG antibodies.

Conclusion:
The generated neoepitopes on DNA molecules are recognized as nonself by the
immune system, which leads to the formation of autoantibodies in cancer patients. Therefore,
our study confirmed that oxidative stress plays a role in the structural perturbation of DNA
and makes it immunogenic.