bluuebunny/crossref_metadata_2025 huggingface dataset:
MSLF-Net: A Multi-Scale and Multi-Level Feature Fusion Net for Diabetic Retinopathy Segmentation
Authors: Yan Haitao , Xie Jiexin , Zhu Deliang , Jia Lukuan , Guo Shijie
Published: November 2022

Diabetic Retinopathy (DR) is a diabetic complication that predisposes patients to visual impairments that could lead to blindness. Lesion segmentation using deep learning algorithms is an effective measure to screen and prevent early DR. However, there are several types of DR with varying sizes and high inter-class similarity, making segmentation difficult. In this paper, we propose a supervised segmentation method (MSLF-Net) based on multi-scale–multi-level feature fusion to achieve accurate end-to-end DR lesion segmentation. MSLF-Net builds a Multi-Scale Feature Extraction (MSFE) module to extract multi-scale information and provide more comprehensive features for segmentation. This paper further introduces the Multi-Level Feature Fusion (MLFF) module to improve feature fusion using a cross-layer structure. This structure only fuses low- and high-level features of the same class based on category supervision, avoiding feature contamination. Moreover, this paper produces additional masked images for the dataset and performs image enhancement operations to ensure that the proposed method is trainable and functional on small datasets. The extensive experiments are conducted on public datasets IDRID and e_ophtha. The results showed that our proposed feature enhancement method can perform feature fusion more effectively. Therefore, In the end-to-end DR segmentation neural network model, MSLF Net is superior to other similar models in segmentation, and can effectively improve the DR lesion segmentation performance.
Non-mass Breast Lesions: Could Multimodal Ultrasound Imaging Be Helpful for Their Diagnosis?
Authors: Guo Wenjuan , Wang Tong , Li Fan , Jia Chao , Zheng Siqi , Zhang Xuemei , Bai Min
Published: November 2022

Objective: To develop a prediction model for discriminating malignant from benign breast non-mass-like lesions (NMLs) using conventional ultrasound (US), strain elastography (SE) of US elastography and contrast-enhanced ultrasound (CEUS). Methods: A total of 101 NMLs from 100 patients detected by conventional US were enrolled in this retrospective study. The characteristics of NMLs in conventional US, SE and CEUS were compared between malignant and benign NMLs. Histopathological results were used as the reference standard. Binary logistic regression analysis was performed to identify the independent risk factors. A multimodal method to evaluate NMLs based on logistic regression was developed. The diagnostic performance of conventional US, US + SE, US + CEUS and the combination of these modalities was evaluated and compared. Results: Among the 101 lesions, 50 (49.5%) were benign and 51 (50.5%) were malignant. Age ≥45 y, microcalcifications in the lesion, elasticity score >3, earlier enhancement time and hyper-enhancement were independent diagnostic indicators included to establish the multimodal prediction method. The area under the receiver operating characteristic curve (AUC) of US + SE + CEUS was significantly higher than that of US (p < 0.0001) and US + SE (p < 0.0001), but there was no significant difference between the AUC of US + SE + CEUS and the AUC of US + CEUS (p = 0.216). Conclusion: US + SE + CEUS and US + CEUS could significantly improve the diagnostic efficiency and accuracy of conventional US in the diagnosis of NMLs.
Pediatric Low-Grade Glioma Surgery with Sodium Fluorescein: Efficient Localization for Removal and Association with Intraoperative Pathological Sampling
Authors: de Laurentis Camilla , Beuriat Pierre Aurélien , Bteich Fred , Mottolese Carmine , Szathmari Alexandru , Vinchon Matthieu , Di Rocco Federico
Published: November 2022

Low-grade gliomas are among the most common CNS lesions in pediatrics and surgery is often the first-line treatment. Intraoperative tools have been developed to maximize the results of surgery, and in particular dyes such as sodium fluorescein (SF) have been investigated in high-grade adult lesions. The use of SF in pediatric low-grade gliomas is still unclear. We retrospectively reviewed 22 pediatric CNS low-grade gliomas operated on with SF from September 2021 to October 2022. A total of 86% of lesions showed SF uptake, which was helpful intraoperatively (confirmation of initial localization of the tumor, or identification of tumor remnants) in 74% of them. The intraoperative fluorescence seems associated with gadolinium enhancement at the preoperative MRI. Interestingly, the extemporaneous pathological sampling (EPS) was informative in every case showing SF uptake, whereas in cases without SF uptake, the EPS was non-informative, although the tissue was later confirmed as pathological. These findings highlight the interest of SF for perioperative diagnosis of tumor tissue and may suggest in which cases the differentiation of tumor–healthy tissue could be especially blurred, posing difficulties for the pathologist.
Using Second Measurement of De Ritis Ratio to Improve Mortality Prediction in Adult Trauma Patients in Intensive Care Unit
Authors: Su Wei-Ti , Rau Cheng-Shyuan , Chou Sheng-En , Tsai Ching-Hua , Chien Peng-Chen , Hsieh Ching-Hua
Published: November 2022

The De Ritis ratio (DRR), the ratio of serum levels of aspartate aminotransferase/alanine aminotransferase, has been reported to be a valuable biomarker in risk stratification for many liver and non-liver diseases. This study aimed to explore whether the inclusion of DRR at the date of intensive care unit (ICU) admission or days after ICU admission improves the predictive performance of various prognosis prediction models. This study reviewed 888 adult trauma patients (74 deaths and 814 survivors) in the trauma registered database between 1 January 2009, and 31 December 2020. Medical information with AST and ALT levels and derived DRR at the date of ICU admission (1st DRR) and 3–7 day after ICU admission (2nd DRR) was retrieved. Logistic regression was used to build new probability models for mortality prediction using additional DRR variables in various mortality prediction models. There was no significant difference in the 1st DRR between the death and survival patients; however, there was a significantly higher 2nd DRR in the death patients than the survival patients. This study showed that the inclusion of the additional DRR variable, measured 3–7 days after ICU admission, significantly increased the prediction performance in all studied prognosis prediction models.
A Gunshot Recognition Method Based on Multi-Scale Spectrum Shift Module
Authors: Li Jian , Guo Jinming , Ma Mingxing , Zeng Yuan , Li Chuankun , Xu Jibin
Published: November 2022

In view of the issues such as the larger network model and lower recognition accuracy of the current gunshot recognition networks, a neural network based on a multi-scale spectrum shift module is proposed in this paper to fully mine the relevant information among the gunshot spectrums. This network employs the architecture of a densely connected convolutional network and uses a multi-scale spectrum shift module on the branch to realize the interaction among spectrum information. This spectrum shift replaces the under-sampling operation among the spectrums, realizes the globalized feature extraction of the spectrum, avoids the loss of information during the under-sampling process, and further improves the quality of the spectrum feature map. Experiments were conducted based on the NIJ Grant 2016-DN-BX-0183 gunshot dataset and YouTube dataset on gunshots that have been open to the public, both of whose classification accuracy reached 83.2% and 95.1%, respectively, with the size of the network model being controlled at around 16 MB. The experimental results indicate that, compared with other existing methods for convolutional neural network, the proposed network can mine globalized time-frequency information better and effectively, and has a higher accuracy of gunshot recognition.
An Efficient Volume Integral Equation Method for Analysis of Boresight Error of a Radome with Minor Ablation
Authors: He Xiao-Yang , Kong De-Hua , Zhang Wen-Wei , Xia Ming-Yao
Published: November 2022

In this paper, an efficient method based on volume integral equation is developed to analyze the effects of ablation of a radome on the boresight error. To avoid recalculating the whole impedance matrix when the permittivity of the radome or the shape of the top portion is slightly changed due to ablation, the radome is divided into unaffected and affected parts and the volume equivalent current instead of the displacement current is used as the unknown. This permits us to reassemble rather than recalculate the impedance matrix when the ablation condition is altered. Moreover, a viable preconditioning technique is introduced and integrated with the multilevel fast multipole algorithm (MLFMA) to cope with the electrically large antenna-radome system (ARS). Simulation results are provided for the boresight error (BSE) and boresight error slope (BSES) of the ARS at some different ablation states. The present approach is considerably faster than using the conventional methods.
DMFF-Net: Densely Macroscopic Feature Fusion Network for Fast Magnetic Resonance Image Reconstruction
Authors: Sun Zhicheng , Pang Yanwei , Sun Yong , Liu Xiaohan
Published: November 2022

The task of fast magnetic resonance (MR) image reconstruction is to reconstruct high-quality MR images from undersampled images. Most of the existing methods are based on U-Net, and these methods mainly adopt several simple connections within the network, which we call microscopic design ideas. However, these considerations cannot make full use of the feature information inside the network, which leads to low reconstruction quality. To solve this problem, we rethought the feature utilization method of the encoder and decoder network from a macroscopic point of view and propose a densely macroscopic feature fusion network for fast magnetic resonance image reconstruction. Our network uses three stages to reconstruct high-quality MR images from undersampled images from coarse to fine. We propose an inter-stage feature compensation structure (IFCS) which makes full use of the feature information of different stages and fuses the features of different encoders and decoders. This structure uses a connection method between sub-networks similar to dense form to fuse encoding and decoding features, which is called densely macroscopic feature fusion. A cross network attention block (CNAB) is also proposed to further improve the reconstruction performance. Experiments show that the quality of undersampled MR images is greatly improved, and the detailed information of MR images is enriched to a large extent. Our reconstruction network is lighter than many previous methods, but it achieves better performance. The performance of our method is about 10% higher than that of the original method, and about 3% higher than that of most existing methods. Compared with the nearest optimal algorithms, the performance of our method is improved by about 0.01–0.45%, and our computational complexity is only 1/14 of these algorithms.
Efficient Biomedical Signal Security Algorithm for Smart Internet of Medical Things (IoMTs) Applications
Authors: Daoui Achraf , Yamni Mohamed , Karmouni Hicham , Sayyouri Mhamed , Qjidaa Hassan , Motahhir Saad , Jamil Ouazzani , El-Shafai Walid , Algarni Abeer D. , Soliman Naglaa F. , Aly Moustafa H.
Published: November 2022

Due to the rapid development of information and emerging communication technologies, developing and implementing solutions in the Internet of Medical Things (IoMTs) field have become relevant. This work developed a novel data security algorithm for deployment in emerging wireless biomedical sensor network (WBSN) and IoMTs applications while exchanging electronic patient folders (EPFs) over unsecured communication channels. These EPF data are collected using wireless biomedical sensors implemented in WBSN and IoMTs applications. Our algorithm is designed to ensure a high level of security for confidential patient information and verify the copyrights of bio-signal records included in the EPFs. The proposed scheme involves the use of Hahn’s discrete orthogonal moments for bio-signal feature vector extraction. Next, confidential patient information with the extracted feature vectors is converted into a QR code. The latter is then encrypted based on a proposed two-dimensional version of the modified chaotic logistic map. To demonstrate the feasibility of our scheme in IoMTs, it was implemented on a low-cost hardware board, namely Raspberry Pi, where the quad-core processors of this board are exploited using parallel computing. The conducted numerical experiments showed, on the one hand, that our scheme is highly secure and provides excellent robustness against common signal-processing attacks (noise, filtering, geometric transformations, compression, etc.). On the other hand, the obtained results demonstrated the fast running of our scheme when it is implemented on the Raspberry Pi board based on parallel computing. Furthermore, the results of the conducted comparisons reflect the superiority of our algorithm in terms of robustness when compared to recent bio-signal copyright protection schemes.
Mitigating Imbalance of Land Cover Change Data for Deep Learning Models with Temporal and Spatiotemporal Sample Weighting Schemes
Authors: van Duynhoven Alysha , Dragićević Suzana
Published: November 2022

An open problem impeding the use of deep learning (DL) models for forecasting land cover (LC) changes is their bias toward persistent cells. By providing sample weights for model training, LC changes can be allocated greater influence in adjustments to model internal parameters. The main goal of this research study was to implement and evaluate temporal and spatiotemporal sample weighting schemes that manage the influence of persistent and formerly changed areas. The proposed sample weighting schemes allocate higher weights to more recently changed areas based on the inverse temporal and spatiotemporal distance from previous changes occurring at a location or within the location’s neighborhood. Four spatiotemporal DL models (CNN-LSTM, CNN-GRU, CNN-TCN, and ConvLSTM) were used to compare the sample weighting schemes to forecast the LC changes of the Columbia-Shuswap Regional District in British Columbia, Canada, using data obtained from the MODIS annual LC dataset and other auxiliary spatial variables. The results indicate that the presented weighting schemes facilitated improvement over no sample weighting and the common inverse frequency weighting scheme for multi-year LC change forecasts, lowering errors due to quantity while reducing overall allocation error severity. This research study contributes to strategies for addressing the characteristic imbalances of multitemporal LC change datasets for DL modeling endeavors.
An Inverse Correlation between the Atherogenic Index of Plasma and Heart Failure: An Analysis of the National Health and Nutrition Examination Survey 2017–March 2020 Pre-Pandemic Data
Authors: Xue Jianying , He Lu , Xie Hang , Xie Xuegang , Wang Haiyan
Published: November 2022

Aims: The atherogenic index of plasma (AIP) is associated with cardiovascular diseases. Nevertheless, limited studies have investigated the association between AIP and the risk of heart failure (HF) in the general population. This study aimed to explore the association between AIP and HF risk using a large-scale population dataset from the National Health and Nutrition Examination Survey (NHANES) 2017–March 2020 Pre-pandemic data. Methods: A total of 5598 individuals were included in the analysis of the association between AIP and HF from the NHANES database. The relationship between AIP and HF was examined using multivariate logistic regression and smooth curve fitting. An association between the two was detected based on the odds ratios (ORs) and 95% confidence intervals (CIs). Results: The overall prevalence of HF among the 5598 participants analyzed was 3.21%. Compared with individuals in the lowest quartile of AIP, participants in the higher quartiles showed a significantly reduced probability of HF. Smooth curve fitting analysis revealed a linear association between AIP and HF. Compared with individuals in Q1 of the AIP, participants in Q2 (OR = 0.38, 95% CI = 0.2–0.72, p = 0.0033), Q3 (OR = 0.24, 95% CI = 0.12–0.48, p < 0.0001), and Q4 (OR = 0.32, 95% CI = 0.14–0.74, p = 0.0075) had a significantly decreased risk of HF after adjusting for other risk factors. Analysis of subgroup strata revealed that AIP may interact with age and statin use (p for interaction = 0.012 and 0.0022, respectively). Conclusion: Our results suggest that a high AIP value is negatively correlated with HF prevalence. The AIP may be an effective method for identifying individuals at a high risk of HF.
Crochet Hook Technique for Arthroscopic Anterior Talofibular Ligament Repair: Technique Note
Authors: Liu Zitao , Li Jing , Chen Gengxin , Gao Shihua , Feng Enhui , Su Haitao , Chen Haiyun , Jiang Tao
Published: November 2022

Ankle sprains can lead to chronic lateral ankle instability caused by an injured anterior talofibular ligament (ATFL), and surgery is often required when conservative treatments fail. BROSTROM surgery is considered the gold standard and has a definite curative effect. Advancements in arthroscopic surgery and improvements in implanted anchors have led to an increase in ATFL repairs using arthroscopic surgery. Arthroscopic AFTL repair is less invasive, and patients could experience faster recovery compared to open AFTL repair. To simplify the complicated suture-passing processes in arthroscopic AFTL repair, we developed a crochet hook and loop wire technique, which is described in this paper.
Theorizing the Role of Dopaminergic Polymorphic Risk Alleles with Intermittent Explosive Disorder (IED), Violent/Aggressive Behavior and Addiction: Justification of Genetic Addiction Risk Severity (GARS) Testing
Authors: Modestino Edward Justin , Blum Kenneth , Dennen Catherine A. , Downs B. William , Bagchi Debasis , Llanos-Gomez Luis , Elman Igor , Baron David , Thanos Panayotis K. , Badgaiyan Rajendra D. , Braverman Eric R. , Gupta Ashim , Gold Mark S. , Bowirrat Abdalla
Published: November 2022

Scientific studies have provided evidence that there is a relationship between violent and aggressive behaviors and addictions. Genes involved with the reward system, specifically the brain reward cascade (BRC), appear to be associated with various addictions and impulsive, aggressive, and violent behaviors. In our previous research, we examined the Taq A1 allele (variant D2 dopamine receptor gene) and the DAT-40 base repeat (a variant of the dopamine transporter gene) in 11 Caucasian boys at the Brown School in San Marcus, Texas, diagnosed with intermittent explosive disorder. Thirty supernormal controls were screened to exclude several reward–deficit behaviors, including pathological violence, and genotyped for the DRD2 gene. Additionally, 91 controls were screened to exclude ADHD, pathological violence, alcoholism, drug dependence, and tobacco abuse, and their results were compared with DAT1 genotype results. In the schoolboys vs. supercontrols, there was a significant association with the D2 variant and a trend with the dopamine transporter variant. Results support our hypothesis and the involvement of at least two gene risk alleles with adolescent violent/aggressive behaviors. This study and the research presented in this paper suggest that violent/aggressive behaviors are associated with a greater risk of addiction, mediated via various genes linked to the BRC. This review provides a contributory analysis of how gene polymorphisms, especially those related to the brain reward circuitry, are associated with violent behaviors.
Biomechanical Comparison of Asymmetric Implant Configurations for All-on-Four Treatment Using Three-Dimensional Finite Element Analysis
Authors: Gönül Onur , Çicek Ahmet , Afat İbrahim Murat , Akdoğan Emine Tuna , Atalı Onur
Published: November 2022

The aim of this study is to examine the effect of unilaterally more posterior placement of implants (Straumann BLT 4.1 mm in diameter and 12 mm long) applied according to the all-on-four concept on the stress distribution on bone, implants, and other prosthetic components, using the finite element analysis method. Three scenarios were modelled: For Model 1 (M1), anterior implants were placed symmetrically perpendicular to the bone in the right and left lateral incisor region, while the necks of the posterior implants placed symmetrically in the second premolar region were angled at 30 degrees. For Model 2 (M2) the implant in the left second premolar region was placed to the first molar region unilaterally. For Model 3 (M3) the implant in the left lateral incisor region was placed to the canine region unilaterally. Vertical and oblique forces (100 N) were applied in the right first molar region. The von Mises and maximum (Pmax) and minimum (Pmin) principal stresses were obtained. The highest stress concentration on the cortical bone was observed in the second premolar region in all models when oblique forces were applied. M1 was highest (8.992 MPa) followed closely by M3 (8.780 MPa) and M2 was lowest (3.692 MPa). The highest stress concentration on the prosthetic parts was observed in this framework when oblique forces were applied. M2 was highest (621.43 MPa) followed by M3 (409.16 MPa) and the lowest was M1 (309.43 MPa). It is thought that placing the implant further posterior to first molar region may prevent the bone resorption that occurs with high stress around the crestal bone. However, increased stress on the implants and prosthetic parts may lead to failures.
Effects of Na2CO3/Na2SiO3 Ratio and Curing Temperature on the Structure Formation of Alkali-Activated High-Carbon Biomass Fly Ash Pastes
Authors: Zhu Chengjie , Pundienė Ina , Pranckevičienė Jolanta , Kligys Modestas
Published: November 2022

This study explored unprocessed high-carbon biomass fly ash (BFA) in alkali-activated materials (AAM) with less alkaline Na2CO3 as the activator. In this paper, the effects of the Na2CO3/Na2SiO3 (C/S) ratio and curing temperature (40 °C and 20 °C) on the setting time, structure formation, product synthesis, and physical-mechanical properties of alkali-activated BFA pastes were systematically investigated. Regardless of curing temperature, increasing the C/S ratio increased the density and compressive strength of the sample while a decrease in water absorption. The higher the curing temperature, the faster the structure evolution during the BFA-based alkaline activation synthesis process and the higher the sample’s compressive strength. According to XRD and TG/DTA analyses, the synthesis of gaylussite and C-S-H were observed in the sample with an increasing C/S ratio. The formation of the mentioned minerals contributes to the compressive strength growth of alkali-activated BFA pastes with higher C/S ratios. The findings of this study contribute to the applicability of difficult-to-recycle waste materials such as BFA and the development of sustainable BFA-based AAM.
Short Proofs of Explicit Formulas to Boundary Value Problems for Polyharmonic Equations Satisfying Lopatinskii Conditions
Authors: Popivanov Petar , Slavova Angela
Published: November 2022

This paper deals with Lopatinskii type boundary value problem (bvp) for the (poly) harmonic differential operators. In the case of Robin bvp for the Laplace equation in the ball B1 a Green function is constructed in the cases c>0, c∉−N, where c is the coefficient in front of u in the boundary condition ∂u∂n+cu=f. To do this a definite integral must be computed. The latter is possible in quadratures (elementary functions) in several special cases. The simple proof of the construction of the Green function is based on some solutions of the radial vector field equation Λu+cu=f. Elliptic boundary value problems for Δmu=0 in B1 are considered and solved in Theorem 2. The paper is illustrated by many examples of bvp for Δu=0, Δ2u=0 and Δ3u=0 in B1 as well as some additional results from the theory of spherical functions are proposed.
A Novel Carotenoid with a Unique 2,6-Cyclo-ψ-End Group, Roretziaxanthin, from the Sea Squirt Halocynthia roretzi
Authors: Maoka Takashi , Tode Chisato
Published: November 2022

A novel carotenoid with a unique 2,6-cyclo-ψ-end group, named roretziaxanthin (1), was isolated from the sea squirt Halocynthia roretzi as a minor carotenoid along with (3S,3′S)-astaxanthin, alloxanthin, halocynthiaxanthin, mytiloxanthin, mytiloxanthinone, etc. This structure was determined to be 3-hydroxy-1′,16′-didehydro-1′,2′-dihydro-2′,6′-cyclo-β,ψ-carotene-4,4′-dione by UV–VIS, MS, and NMR spectral data. The formation mechanism of roretziaxanthin in the sea squirt was discussed.
Preparation and Characterization of Salsalate-Loaded Chitosan Nanoparticles: In Vitro Release and Antibacterial and Antibiofilm Activity
Authors: Ganesan Sivarasan , Alagarasan Jagadeesh Kumar , Sonaimuthu Mohandoss , Aruchamy Kanakaraj , Alkallas Fatemah Homoud , Ben Gouider Trabelsi Amira , Kusmartsev Fedor Vasilievich , Polisetti Veerababu , Lee Moonyong , Lo Huang-Mu
Published: November 2022

The controlled-release characteristic of drug delivery systems is utilized to increase the residence time of therapeutic agents in the human body. This study aimed to formulate and characterize salsalate (SSL)-loaded chitosan nanoparticles (CSNPs) prepared using the ionic gelation method and to assess their in vitro release and antibacterial and antibiofilm activities. The optimized CSNPs and CSNP–SSL formulation were characterized for particle size (156.4 ± 12.7 nm and 132.8 ± 17.4 nm), polydispersity index (0.489 ± 0.011 and 0.236 ± 132 0.021), zeta potential (68 ± 16 mV and 37 ± 11 mV), and entrapment efficiency (68.9 ± 2.14%). Physicochemical features of these nanoparticles were characterized using UV–visible and Fourier transform infrared spectroscopy and X-ray diffraction pattern. Scanning electron microscopy studies indicated that CSNPs and CSNP–SSL were spherical in shape with a smooth surface and their particle size ranged between 200 and 500 nm. In vitro release profiles of the optimized formulations showed an initial burst followed by slow and sustained drug release after 18 h (64.2 ± 3.2%) and 48 h (84.6 ± 4.23%), respectively. Additionally, the CSNPs and CSNP–SSL nanoparticles showed a sustained antibacterial action against Staphylococcus aureus (15.7 ± 0.1 and 19.1 ± 1.2 mm) and Escherichia coli (17.5 ± 0.8 and 21.6 ± 1.7 243 mm). Interestingly, CSNP–SSL showed better capability (89.4 ± 1.2% and 95.8 ± 0.7%) than did CSNPs in inhibiting antibiofilm production by Enterobacter tabaci (E2) and Klebsiella quasipneumoniae (SC3). Therefore, CSNPs are a promising dosage form for sustained drug delivery and enhanced antibacterial and antibiofilm activity of SSL; these results could be translated into increased patient compliance.
Arginine Homopeptide of 11 Residues as a Model of Cell-Penetrating Peptides in the Interaction with Bacterial Membranes
Authors: Aróstica Mónica , Rojas Roberto , Aguilar Luis Felipe , Carvajal-Rondanelli Patricio , Albericio Fernando , Guzmán Fanny , Cárdenas Constanza
Published: November 2022

Cell-penetrating peptides rich in arginine are good candidates to be considered as antibacterial compounds, since peptides have a lower chance of generating resistance than commonly used antibiotics. Model homopeptides are a useful tool in the study of activity and its correlation with a secondary structure, constituting an initial step in the construction of functional heteropeptides. In this report, the 11-residue arginine homopeptide (R11) was used to determine its antimicrobial activity against Staphylococcus aureus and Escherichia coli and the effect on the secondary structure, caused by the substitution of the arginine residue by the amino acids Ala, Pro, Leu and Trp, using the scanning technique. As a result, most of the substitutions improved the antibacterial activity, and nine peptides were significantly more active than R11 against the two tested bacteria. The cell-penetrating characteristic of the peptides was verified by SYTOX green assay, with no disruption to the bacterial membranes. Regarding the secondary structure in four different media—PBS, TFE, E. coli membrane extracts and DMPG vesicles—the polyproline II structure, the one of the parent R11, was not altered by unique substitutions, although the secondary structure of the peptides was best defined in E. coli membrane extract. This work aimed to shed light on the behavior of the interaction model of penetrating peptides and bacterial membranes to enhance the development of functional heteropeptides.
Associations of Early Pregnancy Metabolite Profiles with Gestational Blood Pressure Development
Authors: Blaauwendraad Sophia M. , Wahab Rama J. , van Rijn Bas B. , Koletzko Berthold , Jaddoe Vincent W. V. , Gaillard Romy
Published: November 2022

Blood pressure development plays a major role in both the etiology and prediction of gestational hypertensive disorders. Metabolomics might serve as a tool to identify underlying metabolic mechanisms in the etiology of hypertension in pregnancy and lead to the identification of novel metabolites useful for the prediction of gestational hypertensive disorders. In a population-based, prospective cohort study among 803 pregnant women, liquid chromatography—mass spectrometry was used to determine serum concentrations of amino-acids, non-esterified fatty acids, phospholipids and carnitines in early pregnancy. Blood pressure was measured in each trimester of pregnancy. Information on gestational hypertensive disorders was obtained from medical records. Higher individual metabolite concentrations of the diacyl-phosphatidylcholines and acyl-lysophosphatidylcholines group were associated with higher systolic blood pressure throughout pregnancy (Federal Discovery Rate (FDR)-adjusted p-values < 0.05). Higher concentrations of one non-esterified fatty acid were associated with higher diastolic blood pressure throughout pregnancy (FDR-adjusted p-value < 0.05). Using penalized regression, we identified 12 individual early-pregnancy amino-acids, non-esterified fatty acids, diacyl-phosphatidylcholines and acyl-carnitines and the glutamine/glutamic acid ratio, that were jointly associated with larger changes in systolic and diastolic blood pressure from first to third trimester. These metabolites did not improve the prediction of gestational hypertensive disorders in addition to clinical markers. In conclusion, altered early pregnancy serum metabolite profiles mainly characterized by changes in non-esterified fatty acids and phospholipids metabolites are associated with higher gestational blood pressure throughout pregnancy within the physiological ranges. These findings are important from an etiological perspective and, after further replication, might improve the early identification of women at increased risk of gestational hypertensive disorders.
Mechanistic Investigation for Solidification of Pb in Fly Ash by Alkali Mineral Slag—Calcium Chloroaluminate as an Example
Authors: Zhu Mingxin , Li Qianyong , Liang Chuan , Ma Zhengzhuo , Liu Zhiying
Published: November 2022

With the increase in municipal solid waste incineration, fly ash, its heavy metal content, and its disposal methods have attracted wide attention. This work investigates if the alkali-activated mineral slag gel solidification of heavy metals in fly ash has positive significance in promoting the harmless treatment of fly ash. This study obtained the optimal solidification conditions of fly ash from a grate incinerator, which are mineral slag content of 40%, activator content of 4%, and water content of 27.5%. Furthermore, the stability of synthesized calcium chloroaluminate is systematically investigated. The solidification effect of calcium chloroaluminate on Pb at pH = 10–13 was conducted at ambient temperatures from 15 °C to 35 °C to simulate the solidification environment of fly ash. The results show that the adsorption capacity of calcium chloroaluminate to Pb in a strongly alkaline environment is 0.1–3.5 mg/g. Pb is mainly solidified as lead-acid calcium chloroaluminate. This work provides a novel treatment strategy for fly ash.
A New MBH Adduct as an Efficient Ligand in the Synthesis of Metallodrugs: Characterization, Geometrical Optimization, XRD, Biological Activities, and Molecular Docking Studies
Authors: Ishfaq Shazia , Nisar Shazia , Iqbal Sadaf , Ali Saqib , Ali Syed Tariq , Din ElSayed , Alsaiari Norah Salem , Dahlous Kholood A. , Javed Muhammad Sufyan , Bocchetta Patrizia
Published: November 2022

This article reports the synthesis, characterization, geometrical optimization, and biological studies of new MBH-based organometallic compounds of medicinal significance. The ligand (MNHA) was prepared via the Morita–Baylis–Hillman (MBH) synthetic route, from aromatic aldehyde containing multiple functional groups. Metal complexes were prepared in an alkaline medium and under other suitable reaction conditions. Spectral and elemental analyses were used to identify the structural and molecular formulas of each compound. Optimized geometry was determined through density functional theory (DFT) B3LYP and 6-311++ G (d,p) basis set for the MBH adduct, whereas structures of novel complexes were optimized with the semi-empirical PM6 method. Powder XRD analysis furnished the crystal class of complexes, with Co3+, Cr3+, and Mn2+ being cubic, while Ni2+ was hexagonal, and Cu2+ was orthorhombic. Moreover, the ligand, along with Ni2+ and Co3+ complexes, showed profound antibacterial action against S. aureus, E. coli, B. pumilis, and S. typhi. Additionally, all of the complexes were shown to persist in the positive antioxidant potential of the ligand. Contrarily, not a single metal complex conserved the antifungal potentials of the ligand.
Folding Dynamics of 3,4,3-LI(1,2-HOPO) in Its Free and Bound State with U4+ Implicated by MD Simulations
Authors: Wang Qin , Liu Ziyi , Song Yu-Fei , Wang Dongqi
Published: November 2022

The octadentate hydroxypyridonate ligand 3,4,3-LI(1,2-HOPO) (t-HOPO) shows strong binding affinity with actinide cations and is considered as a promising decorporation agent used to eliminate in vivo actinides, while its dynamics in its unbound and bound states in the condensed phase remain unclear. In this work, by means of MD simulations, the folding dynamics of intact t-HOPO in its neutral (t-HOPO0) and in its deprotonated state (t-HOPO4−) were studied. The results indicated that the deprotonation of t-HOPO in the aqueous phase significantly narrowed the accessible conformational space under the simulated conditions, and it was prepared in a conformation that could conveniently clamp the cations. The simulation of UIV-t-HOPO showed that the tetravalent uranium ion was deca-coordinated with eight ligating O atoms from the t-HOPO4− ligand, and two from aqua ligands. The strong electrostatic interaction between the U4+ ion and t-HOPO4− further diminished the flexibility of t-HOPO4− and confined it in a limited conformational space. The strong interaction between the U4+ ion and t-HOPO4− was also implicated in the shortened residence time of water molecules.
N-[1,3-Dialkyl(aryl)-2-oxoimidazolidin-4-ylidene]-aryl(alkyl)sulphonamides as Novel Selective Human Cannabinoid Type 2 Receptor (hCB2R) Ligands; Insights into the Mechanism of Receptor Activation/Deactivation
Authors: Gianquinto Eleonora , Sodano Federica , Rolando Barbara , Kostrzewa Magdalena , Allarà Marco , Mahmoud Ali Mokhtar , Kumar Poulami , Spyrakis Francesca , Ligresti Alessia , Chegaev Konstantin
Published: November 2022

Cannabinoid type 1 (hCB1) and type 2 (hCB2) receptors are pleiotropic and crucial targets whose signaling contributes to physiological homeostasis and its restoration after injury. Being predominantly expressed in peripheral tissues, hCB2R represents a safer therapeutic target than hCB1R, which is highly expressed in the brain, where it regulates processes related to cognition, memory, and motor control. The development of hCB2R ligands represents a therapeutic opportunity for treating diseases such as pain, inflammation and cancer. Identifying new selective scaffolds for cannabinoids and determining the structural determinants responsible for agonism and antagonism are priorities in drug design. In this work, a series of N-[1,3-dialkyl(aryl)-2-oxoimidazolidin-4-ylidene]-aryl(alkyl)sulfonamides is designed and synthesized and their affinity for human hCB1R and hCB2R is determined. Starting with a scaffold selected from the NIH Psychoactive Drug Screening Program Repository, through a combination of molecular modeling and structure–activity relationship studies, we were able to identify the chemical features leading to finely tuned hCB2R selectivity. In addition, an in silico model capable of predicting the functional activity of hCB2R ligands was proposed and validated. The proposed receptor activation/deactivation model enabled the identification of four pure hCB2R-selective agonists that can be used as a starting point for the development of more potent ligands.
The Dietary Flavonol Kaempferol Inhibits Epstein–Barr Virus Reactivation in Nasopharyngeal Carcinoma Cells
Authors: Wu Chung-Chun , Lee Ting-Ying , Cheng Yu-Jhen , Cho Der-Yang , Chen Jen-Yang
Published: November 2022

Kaempferol (KP, 3,4′,5,7-tetrahydroxyflavone), a dietary flavonol, has anti-cancer, antioxidant, anti-inflammatory, antimicrobial, and antimutagenic functions. However, it is unknown whether kaempferol possesses anti-Epstein–Barr virus (EBV) activity. Previously, we demonstrated that inhibition of EBV reactivation represses nasopharyngeal carcinoma (NPC) tumourigenesis, suggesting the importance of identifying EBV inhibitors. In this study, Western blotting, immunofluorescence staining, and virion detection showed that kaempferol repressed EBV lytic gene protein expression and subsequent virion production. Specifically, kaempferol was found to inhibit the promoter activities of Zta and Rta (Zp and Rp) under various conditions. A survey of the mutated Zp constructs revealed that Sp1 binding regions are critical for kaempferol inhibition. Kaempferol treatment repressed Sp1 expression and decreased the activity of the Sp1 promoter, suggesting that Sp1 expression was inhibited. In conclusion, kaempferol efficiently inhibits EBV reactivation and provides a novel choice for anti-EBV therapy and cancer prevention.
Potential Role of Host Microbiome in Areca Nut-Associated Carcinogenesis and Addiction
Authors: Chen Lihui , Yuan Fulai , Chen Sifang , Li Xiong , Kong Lingyu , Zhang Wei
Published: November 2022

Areca nut (AN) is widely consumed all over the world, bringing great harm to human health and economy. Individuals with AN chewing are at high risk of cardiovascular disease and impaired immune system and metabolic system. Despite a growing number of studies having reported on the adverse effects brought by AN chewing, the exact mechanism of it is limited and the need for additional exploration remains. In recent years, the interaction between microorganisms, especially intestinal microorganism and host, has been extensively studied. AN chewing might disrupt the oral and intestinal microbiota communities through direct connect with the microbes it contains, altering PH, oxygen of oral and intestinal microenvironment, and disturbing the immune homeostasis. These mechanisms provide insights into the interplay between areca nut and host microbiota. Emerging studies have proposed that bidirectional interaction between polyphenols and intestinal microbes might play a potential role in the divergence of polyphenol, extracted from AN, among individuals with or without AN-induced cancer development and progression. Although some AN chewers have been aware of the harmful effects brought by AN, they cannot abolish this habit because of the addiction of AN. Increasing studies have tried to revealed that gut microbiota might influence the onset/development of addictive behaviors. Altogether, this review summarizes the possible reasons for the disturbance of host microbiota caused by areca nut chewing and clarifies the complex interaction between human microbiome and major constituents and the addiction and carcinogenicity of AN, tempting to provide novel insights into the development and utilization of it, and to control the adverse consequences caused by AN chewing.
Charge Transfer Chromophores Derived from 3d-Row Transition Metal Complexes
Authors: Pashanova Kira I. , Ershova Irina V. , Trofimova Olesya Yu. , Rumyantsev Roman V. , Fukin Georgy K. , Bogomyakov Artem S. , Arsenyev Maxim V. , Piskunov Alexandr V.
Published: November 2022

A series of new charge transfer (CT) chromophores of “α-diimine-MII-catecholate” type (where M is 3d-row transition metals—Cu, Ni, Co) were derived from 4,4′-di-tert-butyl-2,2′-bipyridyl and 3,6-di-tert-butyl-o-benzoquinone (3,6-DTBQ) in accordance with three modified synthetic approaches, which provide high yields of products. A square-planar molecular structure is inherent for monomeric [CuII(3,6-Cat)(bipytBu)]∙THF (1) and NiII(3,6-Cat)(bipytBu) (2) chromophores, while dimeric complex [CoII(3,6-Cat)(bipytBu)]2∙toluene (3) units two substantially distorted heteroleptic D-MII-A (where D, M, A are donor, metal and acceptor, respectively) parts through a donation of oxygen atoms from catecholate dianions. Chromophores 1–3 undergo an effective photoinduced intramolecular charge transfer (λ = 500–715 nm, extinction coefficient up to 104 M−1·cm−1) with a concomitant generation of a less polar excited species, the energy of which is a finely sensitive towards solvent polarity, ensuring a pronounced negative solvatochromic effect. Special attention was paid to energetic characteristics for CT and interacting HOMO/LUMO orbitals that were explored by a synergy of UV-vis-NIR spectroscopy, cyclic voltammetry, and DFT study. The current work sheds light on the dependence of CT peculiarities on the nature of metal centers from various groups of the periodic law. Moreover, the “α-diimine-MII-catecholate” CT chromophores on the base of “late” transition elements with differences in d-level’s electronic structure were compared for the first time.
Analysis of Adhesion at the Interface of Steamed Bread and Eggshell
Authors: Zeng Qunfeng , Zhu Jianing
Published: November 2022

The adhesion phenomenon of polymers occurs in nature and in human activity. In the present paper, an adhesion system of steamed bread and eggshell was observed in formation when steamed bread and eggshells were placed in close contact and cooled slightly in the ambient air. The adhesion phenomena and mechanism of the adhesion interface between the steamed bread and eggshell were investigated and systematically discussed. Strong-bond interfaces were observed by scanning electron microscope (SEM). The formation process and mechanism of the strong-bond adhesion were also analyzed molecular dynamics simulation technology, and the results are discussed. The simulation analyses showed that the starch molecules at the calcite (104) crystal face were diffused in a water vapor environment, and the formation and solidification of multiple hydrogen bonds in the starch chain and oxygen atoms in the calcium carbonate were observed in detail during cooling. The diffusion rate of hydrogen atoms in hydroxyl groups on the calcite surface decreased gradually with the decrease of the cooling temperature of the steamed bread’s upper surface. The strong adhesion of the steamed bread and eggshell is attributed to the synthetic effect of the absorption, diffusion, surface chemistry, and the formation of multiple hydrogen bonds between the starch from the steamed bread and the calcium carbonate crystals in eggshell. The interesting findings are helpful for the design of strong bonds, and provide an idea for new environmentally friendly adhesive materials.
Yamogenin-Induced Cell Cycle Arrest, Oxidative Stress, and Apoptosis in Human Ovarian Cancer Cell Line
Authors: Stefanowicz-Hajduk Justyna , Hering Anna , Gucwa Magdalena , Czerwińska Monika , Ochocka J. Renata
Published: November 2022

Steroidal saponins are a group of compounds with complex structures and biological activities. They have anti-inflammatory, antimicrobial, fungicidal, and antitumor properties. Yamogenin is one of the spirostane saponins and occurs in Trigonella foenum-graecum, Asparagus officinalis, and Dioscorea collettii. It is a stereoisomer of diosgenin—a well-known compound whose activity and mechanisms of action in cancer cells are determined. However, the antitumor effect of yamogenin is still little known, and the mechanism of action has not been determined. In this study, we evaluated the effect of yamogenin on human ovarian cancer SKOV-3 cells in vitro by determining the cellular factors that trigger cell death. The viability of the cells was assessed with a Real-Time xCELLigence system and the cell cycle arrest with flow cytometry. The activity of initiator and executioner caspases (-8, -9, and -3/7) was estimated with luminometry and flow cytometry, respectively. The mitochondrial membrane depolarization, the level of oxidative stress, and DNA damage in the yamogenin-treated cells were also evaluated by flow cytometry. Genes expression analysis at the mRNA level was conducted with Real-Time PCR. Bid activation and chromatin condensation were estimated with fluorescent microscopy. The obtained results indicate that yamogenin has cytotoxic activity in SKOV-3 cells with an IC50 value of 23.90 ± 1.48 µg/mL and strongly inhibits the cell cycle in the sub-G1 phase. The compound also triggers cell death with a significant decrease in mitochondrial membrane potential, an increase in the level of oxidative stress (over two times higher in comparison to the control), and activation of caspase-8, -9, -3/7, as well as Bid. The results of genes expression indicate that the Tumor Necrosis Factor (TNF) Receptor Superfamily Members (TNF, TNFRSF10, TNFRSF10B, TNFRSF1B, and TNFRSF25), Fas Associated via Death Domain (FADD), and Death Effector Domain Containing 2 (DEDD2) were significantly upregulated and their relative expression was at least two times higher than in the control. Our work shows that yamogenin induces apoptosis in ovarian cancer cells, and both the extrinsic and mitochondrial—intrinsic pathways are involved in this process.