bluuebunny/crossref_metadata_2025 huggingface dataset:
Favorable Mortality-to-Incidence Ratio Trends of Lung Cancer in Countries with High Computed Tomography Density
Authors: Wang Yao-Tung , Chen Brian-Shiian , Wu Han-Ru , Chang Ya-Chuan , Yu Chia-Ying , Sung Wen-Wei
Published: February 2023

Background and Objectives: The prognoses of lung cancer deteriorate dramatically as the cancer progresses through its stages. Therefore, early screening using techniques such as low-dose computed tomography (LDCT) is critical. However, the epidemiology of the association between the popularization of CT and the prognosis for lung cancer is not known. Materials and Methods: Data were obtained from GLOBOCAN and the health data and statistics of the World Health Organization. Mortality-to-incidence ratios (MIRs) and the changes in MIR over time (δMIR; calculated as the difference between MIRs in 2018 and 2012) were used to evaluate the correlation with CT density disparities via Spearman’s rank correlation coefficient. Results: Countries with zero CT density presented a relatively low incidence crude rate and a relatively high MIR in 2018 and a negative δMIR. Conversely, countries with a CT density over 30 had a positive δMIR. The CT density was significantly associated with the HDI score and MIR in 2018, whereas it demonstrated no association with MIR in 2012. The CT density and δMIR also showed a significant linear correlation. Conclusions: CT density was significantly associated with lung cancer MIR in 2018 and with δMIR, indicating favorable clinical outcomes in countries in which CT has become popularized.
Significant Association between Subclinical Left Cardiac Dysfunction and Liver Stiffness in Metabolic Syndrome Patients with Diabetes Mellitus and Non-Alcoholic Fatty Liver Disease
Authors: Apostu Alexandru , Malita Daniel , Arnautu Sergiu-Florin , Tomescu Mirela-Cleopatra , Gaiță Dan , Popescu Alina , Mare Ruxandra , Gidea Ramona , Arnautu Diana-Aurora
Published: February 2023

Background and Objectives: Diabetes mellitus (DM) is connected to both cardiovascular disease and non-alcoholic fatty liver disease (NAFLD), and is an important component of metabolic syndrome (MetS). NAFLD can be detected and quantified using the vibration controlled transient elastography (VCTE) and the controlled attenuation parameter (CAP), whereas traditional and two-dimensional speckle tracking echocardiography (2D-STE) can reveal subclinical abnormalities in heart function. We sought to see if there was a link between left cardiac dysfunction and different levels of hepatic fibrosis in MetS patients with DM and NAFLD. Patients and Methods: We recruited successive adult subjects with MetS and a normal left ventricular ejection fraction, who were divided into two groups according to the presence or absence of DM. The presence of NAFLD was established by CAP and VCTE, while conventional and 2D-STE were used to assess left heart’s systolic and diastolic function. The mean age of the MetS subjects was 62 ± 10 years, 82 (55%) were men. The distribution of liver steatosis severity was similar among diabetics and non-diabetics, while liver fibrosis grade 2 and 3 was significantly more frequent in diabetics (p = 0.02, respectively p = 0.001). LV diastolic dysfunction was found in 52% of diabetic and in 36% of non-diabetic MetS patients (p = 0.04). 2D-STE identified in the diabetic subjects increased LA stiffness (40% versus 24%, p = 0.03) and reduced global left ventricular longitudinal strain (47% versus 16%, p < 0.0001). Liver fibrosis grade ≥ 2 was identified as an independent predictor of both subclinical LV systolic dysfunction and of LA dysfunction in MetS patients with DM (p < 0.0001). Conclusions: The current investigation confirms the link between liver stiffness and subclinical cardiac dysfunction as detected by 2D-STE in MetS patients with DM. The novel parameters derived from LA and LV 2D-STE have demonstrated greater sensitivity compared to the older measurements, and a substantial connection with hepatic fibrosis.
Role of an Exclusion Diet (Reduced Disaccharides, Saturated Fats, Emulsifiers, Red and Ultraprocessed Meats) in Maintaining the Remission of Chronic Inflammatory Bowel Diseases in Adults
Authors: Nitescu Maria , Istratescu Doina , Preda Carmen , Manuc Teodora , Louis Edouard , Manuc Mircea , Stroie Tudor , Catrinoiu Mihai , Tieranu Cristian , Badea Larisa , Tugui Letitia , Andrei Adriana , Diculescu Mihai
Published: February 2023

Background and Objectives: Inflammatory bowel diseases are a main focus in current research, with diet being an emerging therapeutic line due to its links in both onset and progression. A Western-style diet high in processed foods, food additives, red meat, and animal fat has been linked to a higher risk of developing IBD. The aim of this study was to establish an association between an anti-inflammatory exclusion diet and maintenance of remission in IBD. Also, we assessed the efficacy and safety of this diet compared to a non-dietary group and the possible therapeutic effect of this diet in the maintenance of IBD remission. Materials and Methods: A total of 160 patients with IBD were screened for inclusion, but 21 did not met the inclusion criteria. Thus, 139 patients were assigned to either an exclusion diet or a regular diet according to their choice. Results: Clinical remission after six months was maintained in the exclusion diet arm (100%). In the control arm, four patients had clinically active disease (one patient with UC and three with CD), and 90 patients maintained the clinical remission state (95.7%) (p-value = 0.157). Regarding biochemical markers, ESR at baseline was higher in the exclusion diet arm: 29 (5–62) versus in the control arm 16 (4–48) (p-value = 0.019), but six months after, the groups were similar (p-value = 0.440). Conclusions: Patients who followed an exclusion diet maintained clinical remission more frequently. However, the threshold for statistical significance was not achieved. There was also a trend of improvement in inflammation tests in the intervention group.
Tele-Physical Activity Promotion Program among College Students during the COVID-19 Pandemic
Authors: Basuodan Reem M. , Bin sheeha Bodor H. , Basoudan Nada E. , Abdljabbarl Nada A. , Aldhahi Monira I.
Published: February 2023

Background and Objectives: During the COVID-19 pandemic, lockdown and distance learning affected physical activity (PA) levels among college students. The aims were to assess the effectiveness of a tele-health PA promotion program for 6 weeks, among junior college students, on PA level and on the proportion of physically active students during the pandemic. Materials and Methods: A pre–post study design was conducted on 46 students aged 19 (±0.9) years old in Saudi Arabia. The study consisted of online introductory and educational PA classes, followed by a 6-week course during which students received daily online PA promotive messages. Wilcoxon signed-rank and McNemar’s tests were used to measure the mean differences in PA level and the changes in proportion of physically active students before and after the program, respectively. Results: The proportion of students who perform walking increased significantly from 47.4% to 68.4% (p = 0.02), while the number of students who perform moderate PA in their leisure time increased significantly from 38.9% to 69.4% (p = 0.02). No significant differences were detected between other PA levels. Conclusions: This program is effective in encouraging more college students to be physically active, but not in improving PA levels. Larger scale studies using PA objective measurement tools are needed.
Macular Parameters Change during Silicon Oil Tamponade for Retinal Detachment Surgery
Authors: Davidović Sofija , Živković Maja , Risimić Dijana , Rapajić Maša , Teodorović Srđan , Barišić Sava
Published: February 2023

Background and Objectives: To evaluate possible changes in macular thickness parameters during and after silicon oil tamponade and in pars plana rhegmatogenous retinal detachment surgery. Materials and Methods: Our retrospective study included 34 consecutive patients who underwent 23-gauge retinal detachment surgery with silicon oil tamponade. Central macular thickness (CMT), central macular volume cube (CMV) and average macular thickness cube (AVG) were measured by optical coherence tomography (OCT) before rhegmatogenous retinal detachment surgery with silicon oil tamponade during tamponade (seven days, one month and three months after surgery), and one month after silicon oil removal. Results: In our sample, macular parameters CMT, CMV and AVG in patients who underwent retinal detachment surgery were statistically reduced during silicon oil tamponade (p < 0.05). After silicon oil removal, all parameters recovered, reaching numeric values which were not statistically significant compared to preoperative values. The average span of silicon oil tamponade was 162 +/− 23 days. Conclusions: Silicon oil tamponade during 23-gauge rhegmatogenous retinal detachment surgery leads to a transitory reduction of central macular thickness, central macular volume cube and average macular thickness cube in eyes that underwent retinal surgery. After silicon oil removal, macular parameters returned to preoperative values in most of the patients.
Surgery for Inflammatory Bowel Disease in the Era of Biologic Therapy: A Multicenter Experience from Romania
Authors: Pavel Christopher , Diculescu Mircea , Constantinescu Gabriel , Plotogea Oana-Mihaela , Sandru Vasile , Meianu Corina , Dina Ion , Pop Ioana , Butuc Andreea , Mihaila Mariana , Stan-Ilie Madalina
Published: February 2023

Background and Objectives: Biologic therapy has fundamentally changed the opportunity of medical treatment to induce and maintain remission in inflammatory bowel disease (IBD). Nevertheless, the rate of surgery is still at a very high rate, profoundly affecting the quality of life. We aimed to analyze surgical cases at three major IBD units in order to identify the main risk factors and the impact of biologic therapy on pre- and postsurgical outcomes. Material and Methods: This was a multicenter retrospective cohort study that included 56 patients with IBD-related surgical interventions from 3 tertiary care hospitals in Bucharest, Romania. The study was conducted between January 2017 and June 2021. All data were retrospectively collected from the medical records of the patients and included the age at diagnosis, age at the time of surgery, IBD type and phenotype, biologic therapy before or/and after surgery, timing of biologic therapy initiation, extraintestinal manifestations, type of surgery (elective/emergency), early and long-term postoperative complications and a history of smoking. Results: A low rate of surgical interventions was noted in our cohort (10.3%), but half of these occurred in the first year after the IBD diagnosis. A total of 48% of the surgical interventions had been performed in an emergency setting, which seemed to be associated with a high rate of long-term postoperative complications. We found no statistically significant differences between IBD patients undergoing treatments with biologics before surgery and patients who did not receive biologics before the surgical intervention in terms of the IBD phenotype, type of surgery and postoperative complications. Conclusion: Our study showed that biologics initiated before the surgical intervention did not influence the postoperative complications. Moreover, we demonstrated that patients with Crohn’s disease and no biologics were the most susceptible to having to undergo surgery. Conclusion: In conclusion, the management of patients with IBD requires a multidisciplinary approach that considers an unpredictable evolution.
Electrodialysis Metathesis (EDM) Desalination for the Effective Removal of Chloride and Nitrate from Tobacco Extract: The Effect of Membrane Type
Authors: Chen Qian , Zhou Yue , Ge Shaolin , Liang Ge , Afsar Noor
Published: February 2023

Electrodialysis Metathesis (EDM) desalination was investigated using a squad of three ion-exchange membranes (ACS, TW-A, and A3) and simulated tobacco extract liquid for selective ions removal. We have studied various factors affecting EDM desalination efficiency using a complete experimental design. First, diffusion dialysis (DD) was conducted to determine the permeation rate of different anions in tobacco liquor with different membrane materials. We conclude that A3 had the fastest permeation rate of anions. However, ACS has the lowest permeation rate for different salts. The investigation of the EDM process showed the excellent ion permeation ability of A3 by detecting the current, conductivity, and ion concentration of the target tobacco liquor in the metathesis chamber of the EDM process. The EDM had shown the most excellent chloride ion removal ability. We found that A3 was the best membrane for the EDM process of tobacco liquor.
Numerical Study on Thermal Stress of High Temperature Proton Exchange Membrane Fuel Cells during Start-Up Process
Authors: Li Shian , Peng Chengdong , Shen Qiuwan , Cheng Yuanzhe , Wang Chongyang , Yang Guogang
Published: February 2023

High-temperature proton-exchange membrane fuel cells (HT-PEMFCs) with phosphoric-doped polybenzimidazole (PBI) membranes have a higher operating temperature compared to the PEMFCs operating below 373.15 K. The fuel cell is first heated from room temperature to the minimum operating temperature to avoid the generation of liquid water. The existence of liquid water can result in the loss of phosphoric acid and then affect the cell performance. In this study, the start-up process of HT-PEMFCs is numerically studied by establishing a three-dimensional non-isothermal mathematical model. Preheated gas is supplied into gas flow channels to heat the fuel cell, and then voltage load is applied to accelerate the start-up process. Effects of voltage (0.9 V, 0.7 V and 0.5 V) and flow arrangement (co-flow and counter flow) on temperature, current density, proton conductivity and stress distributions of fuel cells are examined. It is found that the maximum stress is increased when a lower voltage is adopted, and the counter-flow arrangement provides a more uniform stress distribution than that of co-flow arrangement.
Li7La3Zr2O12-co-LiNbO3 Surface Modification Improves the Interface Stability between Cathode and Sulfide Solid-State Electrolyte in All-Solid-State Batteries
Authors: Liang Shishuo , Yang Dong , Hu Jianhua , Kang Shusen , Zhang Xue , Fan Yanchen
Published: February 2023

With the rapid development of energy storage and electric vehicles, thiophosphate-based all-solid-state batteries (ASSBs) are considered the most promising power source. In order to commercialize ASSBs, the interfacial problem between high-voltage cathode active materials and thiophosphate-based solid-state electrolytes needs to be solved in a simple, effective way. Surface coatings are considered the most promising approach to solving the interfacial problem because surface coatings could prevent direct physical contact between cathode active materials and thiophosphate-based solid-state electrolytes. In this work, Li7La3Zr2O12 (LLZO) and LiNbO3 (LNO) coatings for LiCoO2 (LCO) were fabricated by in-situ interfacial growth of two high-Li+ conductive oxide electrolytes on the LCO surface and tested for thiophosphate-based ASSBs. The coatings were obtained from a two-step traditional sol–gel coatings process, the inner coatings were LNO, and the surface coatings were LLZO. Electrochemical evaluations confirmed that the two-layer coatings are beneficial for ASSBs. ASSBs containing LLZO-co-LNO coatings LiCoO2 (LLZO&LNO@LCO) significantly improved long-term cycling performance and discharge capacity compared with those assembled from uncoated LCO. LLZO&LNO@LCO||Li6PS5Cl (LPSC)||Li-In delivered discharge capacities of 138.8 mAh/g, 101.8 mAh/g, 60.2 mAh/g, and 40.2 mAh/g at 0.05 C, 0.1 C, 0.2 C, and 0.5 C under room temperature, respectively, and better capacity retentions of 98% after 300 cycles at 0.05 C. The results highlighted promising low-cost and scalable cathode material coatings for ASSBs.
Prolonging the Life Span of Membrane in Submerged MBR by the Application of Different Anti-Biofouling Techniques
Authors: Sohail Noman , Riedel Ramona , Dorneanu Bogdan , Arellano-Garcia Harvey
Published: February 2023

The membrane bioreactor (MBR) is an efficient technology for the treatment of municipal and industrial wastewater for the last two decades. It is a single stage process with smaller footprints and a higher removal efficiency of organic compounds compared with the conventional activated sludge process. However, the major drawback of the MBR is membrane biofouling which decreases the life span of the membrane and automatically increases the operational cost. This review is exploring different anti-biofouling techniques of the state-of-the-art, i.e., quorum quenching (QQ) and model-based approaches. The former is a relatively recent strategy used to mitigate biofouling. It disrupts the cell-to-cell communication of bacteria responsible for biofouling in the sludge. For example, the two strains of bacteria Rhodococcus sp. BH4 and Pseudomonas putida are very effective in the disruption of quorum sensing (QS). Thus, they are recognized as useful QQ bacteria. Furthermore, the model-based anti-fouling strategies are also very promising in preventing biofouling at very early stages of initialization. Nevertheless, biofouling is an extremely complex phenomenon and the influence of various parameters whether physical or biological on its development is not completely understood. Advancing digital technologies, combined with novel Big Data analytics and optimization techniques offer great opportunities for creating intelligent systems that can effectively address the challenges of MBR biofouling.
First-Principles Calculation and Kink-Dislocation Dynamics Simulation on Dislocation Plasticity in TiZr-Based Concentrated Solid-Solution Alloys
Authors: Liu Yu , Zheng Guangping
Published: February 2023

The dislocation plasticity of TiZr-based hexagonal close-packed (HCP) concentrated solid-solution alloys (CSAs) is investigated using a multiscale simulation approach combining the first-principles calculation and Frenkel–Kontonova kink-dislocation model. The first-principles calculation reveals that dislocation-mediated slip is significantly enhanced by the additions of Y and Sc in TiZrHf CSAs. The dislocation kinetics is simulated using the kink-dislocation model at mesoscopic scales, and the predicted mechanical strength of CSA is found to be consistent with experimental results. In addition to predicting the mechanical properties of CSAs accurately, the multiscale simulation approach elucidates the deformation mechanisms in CSAs at atomic scales, suggesting that the approach is robust in modeling the dislocation plasticity of CSAs.
Association of Plasma Lipopolysaccharide-Binding Protein Concentration with Dietary Factors, Gut Microbiota, and Health Status in the Japanese General Adult Population: A Cross-Sectional Study
Authors: Fuke Nobuo , Yamashita Takahiro , Shimizu Sunao , Matsumoto Mai , Sawada Kaori , Jung Songee , Tokuda Itoyo , Misawa Mina , Suzuki Shigenori , Ushida Yusuke , Mikami Tatsuya , Itoh Ken , Suganuma Hiroyuki
Published: February 2023

The influx of intestinal bacteria-derived lipopolysaccharide (LPS) into the blood has attracted attention as a cause of diseases. The aim of this study is investigating the associations between the influx of LPS, dietary factors, gut microbiota, and health status in the general adult population. Food/nutrient intake, gut microbiota, health status and plasma LPS-binding protein (LBP; LPS exposure indicator) were measured in 896 residents (58.1% female, mean age 54.7 years) of the rural Iwaki district of Japan, and each correlation was analyzed. As the results, plasma LBP concentration correlated with physical (right/left arms’ muscle mass [β = −0.02, −0.03]), renal (plasma renin activity [β = 0.27], urine albumin creatinine ratio [β = 0.50]), adrenal cortical (cortisol [β = 0.14]), and thyroid function (free thyroxine [β = 0.05]), iron metabolism (serum iron [β = −0.14]), and markers of lifestyle-related diseases (all Qs < 0.20). Plasma LBP concentration were mainly negatively correlated with vegetables/their nutrients intake (all βs ≤ −0.004, Qs < 0.20). Plasma LBP concentration was positively correlated with the proportion of Prevotella (β = 0.32), Megamonas (β = 0.56), and Streptococcus (β = 0.65); and negatively correlated with Roseburia (β = −0.57) (all Qs < 0.20). Dietary factors correlated with plasma LBP concentration correlated with positively (all βs ≥ 0.07) or negatively (all βs ≤ −0.07) the proportion of these bacteria (all Qs < 0.20). Our results suggested that plasma LBP concentration in the Japanese general adult population was associated with various health issues, and that dietary habit was associated with plasma LBP concentration in relation to the intestinal bacteria.
Biochemical Association of MTHFR C677T Polymorphism with Myocardial Infarction in the Presence of Diabetes Mellitus as a Risk Factor
Authors: Mallhi Tauqeer Hussain , Shahid Momina , Rehman Kanwal , Khan Yusra Habib , Alanazi Abdullah Salah , Alotaibi Nasser Hadal , Akash Muhammad Sajid Hamid , Butt Muhammad Hammad
Published: February 2023

Myocardial infarction (MI) is a cardiovascular disease that occurs due to the blockage of the coronary artery. Subsequently, cardiac muscles receive a lower oxygen supply, which leads to the death of cardiac muscles. The etiology of MI is linked to various environmental, occupational, and genetic factors. Various studies have been conducted on the polymorphism of genes involved in MI. Previous studies have shown that different variants of the methylene tetrahydrofolate reductase (MTHFR) gene are involved in causing MI by altering the metabolism of folate and homocysteine. However, the genetic polymorphism of MTHFR C677T (rs1801133) and its association with MI in the presence of diabetes mellitus (DM) as a risk factor still needs to be investigated. This study recruited 300 participants who were divided into three groups, i.e., the control, MI, and MI-DM. The blood samples collected from the study participants were subjected to various biochemical tests and their clinical parameters were monitored. MTHFR C677T (rs1801133) genotyping was performed by Tetra ARMS PCR using predetermined primers. The MTHFR C677T (rs1801133) polymorphism was associated with MI in the presence of DM as a risk factor among the participants. The MTHFR C677T (rs1801133) T/T homozygous genotype was found to be significant among MI patients in the presence of DM as a risk factor.
Lipidomic Analysis of Hand Skin Surface Lipids Reveals Smoking-Related Skin Changes
Authors: Chen Tian , Zhao Mengzhen , Mao Zhenxing
Published: February 2023

Smoking contributes to the formation of skin wrinkles and reduces skin function, but the mechanism is not yet fully proven. This study aims to compare and analyze the effects of smoking on skin lipids and to further investigate the harmful effects of smoking on the skin. A total of 40 subjects (20 male smokers and 20 healthy control males) were recruited for this study. Measurement of hand skin-surface lipids (SSLs) in smoking and healthy control groups was undertaken using ultra-performance liquid chromatography quadrupole time-of-flight mass spectrometry (UPLC-Q-TOF-MS). Multivariate data analysis was used to investigate the differences in SSLs between the two groups. There were 1230 lipids detected in the two groups and significant differences in SSLs’ composition were observed between them. Under selected conditions, 26 types of lipid with significant differences were observed between the two groups (p < 0.05). Sphingolipids (SP) and glycerolipids (GL) were significantly increased, and sterol lipids (ST) were significantly reduced. Smoking causes changes in skin lipids that disrupt skin homeostasis, making the skin more fragile and more susceptible to skin aging and diseases.
Towards Broadband High-Frequency Vibration Attenuation Using Notched Cross-Shaped Metamaterial
Authors: Guo Jin , Zhao Rui , Shi Yunbo
Published: February 2023

This paper reports a plate-type metamaterial designed by arranging unit cells with variable notched cross-sections in a periodical array for broadband high-frequency vibration attenuation in the range of 20 kHz~100 kHz. The dispersion relation and displacement field of the unit cell were calculated by simulation analysis, and the causes of the bandgap were analyzed. By studying the influence of critical structural parameters on the energy band structure, the corresponding structural parameters of a relatively wide bandgap were obtained. Finally, the plate-type metamaterial was designed by arranging unit cells with variable notched cross-sections in the periodical array, and the simulation results show that the vibration attenuation amplitude of the metamaterial can reach 99% in the frequency range of 20 kHz~100 kHz. After fabricating the designed plate-type metamaterial by 3D printing techniques, the characterization of plate-type metamaterial was investigated and the experiment results indicated that an 80% amplitude attenuation can be obtained for the suppression of vibration with the frequency of 20 kHz~100 kHz. The experimental results demonstrate that the periodic arrangement of multi-size cell structures can effectively widen the bandgap and have a vibration attenuation effect in the bandgap range, and the proposed plate-type metamaterial is promising for the vibration attenuation of highly precise equipment.
Paradigm Changing Integration Technology for the Production of Flexible Electronics by Transferring Structures, Dies and Electrical Components from Rigid to Flexible Substrates
Authors: Selbmann Franz , Paul Soumya Deep , Satwara Maulik , Roscher Frank , Wiemer Maik , Kuhn Harald , Joseph Yvonne
Published: February 2023

Emerging trends like the Internet of Things require an increasing number of different sensors, actuators and electronic devices. To enable new applications, such as wearables and electronic skins, flexible sensor technologies are required. However, established technologies for the fabrication of sensors and actuators, as well as the related packaging, are based on rigid substrates, i.e., silicon wafer substrates and printed circuit boards (PCB). Moreover, most of the flexible substrates investigated until now are not compatible with the aforementioned fabrication technologies on wafers due to their lack of chemical inertness and handling issues. In this presented paper, we demonstrate a conceptually new approach to transfer structures, dies, and electronic components to a flexible substrate by lift-off. The structures to be transferred, including the related electrical contacts and packaging, are fabricated on a rigid carrier substrate, coated with the flexible substrate and finally lifted off from the carrier. The benefits of this approach are the combined advantages of using established semiconductor and microsystem fabrication technologies as well as packaging technologies, such as high precision and miniaturization, as well as a variety of available materials and processes together with those of flexible substrates, such as a geometry adaptivity, lightweight structures and low costs.
Provenance Analysis of Marbles by Combination of Cathodoluminescence Spectroscopy and Electron Microprobe Analyses—Methodological Comments
Authors: Zachariáš Jiří , Kuchařová Aneta , Kotrlý Marek
Published: February 2023

Various marbles from historic quarries of the Czech Republic were examined by means of cathodoluminescence (CL) spectroscopy (quantitative data) to determine the possible inclusion of the method in marble provenance studies. The methodology used was based on a combination of electron microprobe analysis (Ca, Mg, Fe and Mn composition) and CL spectroscopy (intensity) of calcite and dolomite grains of the marbles studied. Several statistical techniques were applied to the CL-spectra to find the most effective way of characterization of the CL-spectra for provenance discrimination. The combination of Mg-admixture of calcite and position of the maximum (i.e., centre) of a single Gaussian curve was revealed to be the most discriminative dependence of the marbles studied.
The System KCl–CaCO3–MgCO3 at 3 GPa
Authors: Shatskiy Anton , Podborodnikov Ivan V. , Arefiev Anton V. , Litasov Konstantin D.
Published: February 2023

Inclusions in mantle minerals and xenoliths from kimberlites worldwide derived from depths exceeding 100 km vary in composition from alkali-rich saline to carbonatitic. Despite the wide distribution of these melts and their geochemical importance as metasomatic agents that altered the mineralogy and geochemistry of mantle rocks, the P-T range of stability of these melts remains largely undefined. Here we report new experimental data on phase relations in the system KCl–CaCO3–MgCO3 at 3 GPa obtained using a multianvil press. We found that the KCl–CaCO3 and KCl–MgCO3 binaries have the eutectic type of T-X diagrams. The KCl-calcite eutectic is situated at K2# 56 and 1000 °C, while the KCl-magnesite eutectic is located at K2# 79 and 1100 °C, where K2# = 2KCl/(2KCl + CaCO3 + MgCO3) × 100 mol%. Just below solidus, the KCl–CaCO3–MgCO3 system is divided into two partial ternaries: KCl + magnesite + dolomite and KCl + calcite–dolomite solid solutions. Both ternaries start to melt near 1000 °C. The minimum on the liquidus/solidus surface corresponds to the KCl + Ca0.73Mg0.27CO3 dolomite eutectic situated at K2#/Ca# 39/73, where Ca# = 100∙Ca/(Ca + Mg) × 100 mol%. At bulk Ca# ≤ 68, the melting is controlled by a ternary peritectic: KCl + dolomite = magnesite + liquid with K2#/Ca# 40/68. Based on our present and previous data, the KCl + dolomite melting reaction, expected to control solidus of KCl-bearing carbonated eclogite, passes through 1000 °C at 3 GPa and 1200 °C at 6 GPa and crossovers a 43-mW/m2 geotherm at a depth of 120 km and 37-mW/m2 geotherm at a depth of 190 km.
Plantago Ovata Husk: An Investigation of Raw Aqueous Extracts. Osmotic, Hydrodynamic and Complex Rheological Characterisation
Authors: Kaczmarczyk Kacper , Kruk Joanna , Ptaszek Paweł , Ptaszek Anna
Published: February 2023

The aim of the study was to characterize raw aqueous extracts from Plantago ovata husk in terms of molecular chain mass, osmotic, hydrodynamic, and rheological properties. The raw extracts used in this study have not been yet investigated in the indicated research area. Determination of the molecular weight of the chains present in the extract was performed by gel permeation chromatography (GPC). Osmotic properties were characterized using membrane osmometry. Rheological properties were investigated via classical rotational rheology with normal force measurements, as well as less common but equally important measurements of extensional viscosity. Two types of chains with an average molecular mass of 200 and 1780 kDa were found. The values of the first virial coefficient (B2) indicate the predominance of biopolymer-biopolymer interactions. The hydrodynamic radius established at 25 and 30 °C was 74 and 67 nm, respectively, and lower than at 40 °C (>600 nm). The first critical concentration was determined: c*=0.11 g·dL−1. The dominance of negative normal force values resulting from the formation of a pseudo-gel structure of the heteroxylates was demonstrated. Extensional viscosity measurement results revealed that the studied extracts cannot be treated as simple shear-thinning fluids, as indicated by shear flow, but should be considered as viscoelastic fluids.
Synthesis of Novel Benzo[b][1,6]naphthyridine Derivatives and Investigation of Their Potential as Scaffolds of MAO Inhibitors
Authors: Kulikova Larisa N. , Raesi Ghulam Reza , Levickaya Daria D. , Purgatorio Rosa , Spada Gabriella La , Catto Marco , Altomare Cosimo D. , Voskressensky Leonid G.
Published: February 2023

In this work, 2-alkyl-10-chloro-1,2,3,4-tetrahydrobenzo[b][1,6]naphthyridines were obtained and their reactivity was studied. Novel derivatives of the tricyclic scaffold, including 1-phenylethynyl (5), 1-indol-3-yl (8), and azocino[4,5-b]quinoline (10) derivatives, were synthesized and characterized herein for the first time. Among the newly synthesized derivatives, 5c–h proved to be MAO B inhibitors with potency in the low micromolar range. In particular, the 1-(2-(4-fluorophenyl)ethynyl) analog 5g achieved an IC50 of 1.35 μM, a value close to that of the well-known MAO B inhibitor pargyline.
Polyphenol Profile and In Vitro Antioxidant and Enzyme Inhibitory Activities of Different Solvent Extracts of Highland Barley Bran
Authors: Zhang Wengang , Lan Yongli , Dang Bin , Zhang Jie , Zheng Wancai , Du Yan , Yang Xijuan , Li Zhonghong
Published: February 2023

Five different solvent extracts of highland barley bran were analyzed and compared for their polyphenol profile, antioxidant activity, and α-glucosidase and α-amylase inhibitory activities. The highland barley bran acetone extract had the highest total phenolic content, total flavonoid content, and antioxidant capacity. It was followed by the methanol and ethanol extracts, while n-butanol and ethyl acetate extracts exhibited lower measured values. Diosmetin, luteolin, protocatechuic acid, vanillic acid, ferulic acid, phlorogucinol, diosmin, isoquercitrin, catechin, and isovitexin were among the most abundant phenolic compounds identified in different solvent extracts, and their concentrations varied according to the solvent used. The highest α-glucosidase and α-amylase inhibitory activity were observed in the ethyl acetate extract of highland barley bran, followed by the acetone and methanol extracts. In contrast, n-butanol and ethanol extracts exhibited lower measured values. The different solvent extracts were effective inhibitors for α-glucosidase and α-amylase with activity reaching to 34.45–94.32% and 22.08–35.92% of that of positive control acarbose, respectively. There were obvious correlations between the phenolic content and composition of different solvent extracts and their in vitro antioxidant activity, α-glucosidase inhibition activity and α-amylase inhibition activity. Black barley bran is an excellent natural raw material for developing polyphenol-rich functional foods and shows good antioxidant and hypoglycemic potential to benefit human health.
Comprehensive Comparisons between Grafted Kynam Agarwood and Normal Agarwood on Traits, Composition, and In Vitro Activation of AMPK
Authors: Chen Fengming , Huang Yu , Luo Lu , Wang Qiaochu , Huang Nanxi , Zhang Zhijie , Li Zhen
Published: February 2023

Agarwood, a highly valuable resin/wood combination with diverse pharmacological activities but scarce supply, has a long history of being used as a medicine in several medical systems. Grafted Kynam agarwood (GKA) has been cultivated successfully recently and has the qualities meeting the definition of premium Kynam agarwood. However, there are few comprehensive comparisons between GKA and normal agarwood in terms of traits, global composition, and activity, and some key issues for GKA to be adopted into the traditional Chinese medical (TCM) system have not been elaborated. The two types of agarwood samples were evaluated in terms of trait characteristics, physicochemical indicators, key component groups, and global compositional profile. Furthermore, a molecular docking was performed to investigate the active ingredients. In vitro activity assays were performed to evaluate the activation of adenosine 5’-monophosphate (AMP)-activated protein kinase (AMPK) by GKA and normal agarwood. The results revealed that, overall, the traits, microscopic characteristics, chemical composition types, and bioactivity between GKA and normal agarwood were similar. The main differences were the content of resin (ethanolic extract content), the content of key component groups, and the composition of the different parent structural groups of 2-(2-phenethyl) chromones (PECs). The contents of total PEC and ethanol extract content of GKA were significantly higher than those of normal agarwood. The MS-based high-throughput analysis revealed that GKA has higher concentrations of sesquiterpenes and flindersia-type 2-(2-phenylethyl) chromones (FTPECs) (m/z 250-312) than normal agarwood. Molecular docking revealed that parent structural groups of FTPECs activated multiple signaling pathways, including the AMPK pathway, suggesting that FTPECs are major active components in GKA. The aim of this paper is to describe the intrinsic reasons for GKA as a high-quality agarwood and a potential source for novel drug development. We combined high-throughput mass spectrometry and multivariate statistical analysis to infer the different components of the two types of agarwood. Then we combined virtual screening and in vitro activity to construct a component/pharmacodynamic relationship to explore the causes of the activity differences between agarwood with different levels of quality and to identify potentially valuable lead compounds. This strategy can also be used for the comprehensive study of other TCMs with different qualities.
Photodynamics of the Molecular Ruby [Cr(ddpd)2]3+
Authors: Zobel J. Patrick , Radatz Hanna , González Leticia
Published: February 2023

The introduction of strong-field ligands can enable luminescence in first-row transition-metal complexes. In this way, earth-abundant near-infrared emitters can be obtained using early 3d metals. A prime example is the molecular ruby [Cr(ddpd)2]3+ (ddpd = N,N′-dimethyl-N,N′-dipyridin-2-ylpyridine-2,6-diamine) that can achieve high phosphorescence quantum yields at room temperature in aqueous solution. To understand these remarkable properties, here, we simulate its photodynamics in water using trajectory surface hopping on linear vibronic coupling potentials parametrized from multiconfigurational CASSCF/CASPT2 calculations. We find that after excitation to the second absorption band, a relaxation cascade through metal-centered states occurs. After an initial back-and-forth intersystem crossing with higher-lying doublet states, the complex relaxes through a manifold of quartet metal-centered states to the low-lying doublet metal-centered states which are responsible for the experimentally observed emission. These electronic processes are driven by an elongation of the Cr–ligand bond lengths as well as the twisting motion of the trans-coordinated pyridine units in the ddpd ligands. The low-lying doublet states are reached within 1–2 ps and are close in geometry to the doublet minima, thus explaining the high phosphorescence quantum yield of the molecular ruby [Cr(ddpd)2]3+.
Schiff Bases and Stereocontrolled Formation of Fused 1,3-Oxazolidines from 1-Amino-2-Indanol: A Systematic Study on Structure and Mechanism
Authors: Matamoros Esther , Light Mark E. , Cintas Pedro , Palacios Juan C.
Published: February 2023

This paper thoroughly explores the formation of Schiff bases derived from salicylaldehydes and a conformationally restricted amino alcohol (1-amino-2-indanol), as well as the generation of 1,3-oxazolidines, a key heterocyclic core present in numerous bioactive compounds. We provide enough evidences, both experimental-including crystallographic analyses and DFT-based calculations on imine/enamine tautomerism in the solid state and solution. In the course of imine formation, a pentacyclic oxazolidine–oxazine structure could be isolated with complete stereocontrol, whose configuration has been determined by merging theory and experiment. Mechanistic studies reveal that, although oxazolidines can be obtained under kinetic conditions, the prevalence of imines obeys to thermodynamic control as they are the most stable structures. The stereochemical outcome of imine cyclization under acylating conditions leads to formation of 2,4-trans-oxazolidines.
Molecular Modeling and In Vitro Evaluation of Piplartine Analogs against Oral Squamous Cell Carcinoma
Authors: Silva Rayanne H. N. , Machado Thaíssa Q. , da Fonseca Anna Carolina C. , Tejera Eduardo , Perez-Castillo Yunierkis , Robbs Bruno K. , de Sousa Damião P.
Published: February 2023

Cancer is a principal cause of death in the world, and providing a better quality of life and reducing mortality through effective pharmacological treatment remains a challenge. Among malignant tumor types, squamous cell carcinoma-esophageal cancer (EC) is usually located in the mouth, with approximately 90% located mainly on the tongue and floor of the mouth. Piplartine is an alkamide found in certain species of the genus Piper and presents many pharmacological properties including antitumor activity. In the present study, the cytotoxic potential of a collection of piplartine analogs against human oral SCC9 carcinoma cells was evaluated. The analogs were prepared via Fischer esterification reactions, alkyl and aryl halide esterification, and a coupling reaction with PyBOP using the natural compound 3,4,5-trimethoxybenzoic acid as a starting material. The products were structurally characterized using 1H and 13C nuclear magnetic resonance, infrared spectroscopy, and high-resolution mass spectrometry for the unpublished compounds. The compound 4-methoxy-benzyl 3,4,5-trimethoxybenzoate (9) presented an IC50 of 46.21 µM, high selectively (SI > 16), and caused apoptosis in SCC9 cancer cells. The molecular modeling study suggested a multi-target mechanism of action for the antitumor activity of compound 9 with CRM1 as the main target receptor.
Plant-Derived Compounds and Extracts as Modulators of Plasmin Activity—A Review
Authors: Kolodziejczyk-Czepas Joanna , Czepas Jan
Published: February 2023

Functionality of the fibrinolytic system is based on activity of its central enzyme, plasmin, responsible for the removal of fibrin clots. Besides the hemostasis, fibrinolytic proteins are also involved in many other physiological and pathological processes, including immune response, extracellular matrix degradation, cell migration, and tissue remodeling. Both the impaired and enhanced activity of fibrinolytic proteins may result in serious physiological consequences: prothrombotic state or excessive bleeding, respectively. However, current medicine offers very few options for treating fibrinolytic disorders, particularly in the case of plasmin inhibition. Although numerous attempts have been undertaken to identify natural or to develop engineered fibrinolytic system modulators, structural similarities within serine proteases of the hemostatic system and pleiotropic activity of fibrinolytic proteins constitute a serious problem in discovering anti- or profibrinolytic agents that could precisely affect the target molecules and reduce the risk of side effects. Therefore, this review aims to present a current knowledge of various classes of natural inhibitors and stimulators of the fibrinolytic system being well-defined low-molecular plant secondary metabolites or constituents of plant extracts as well as plant peptides. This work also discusses obstacles caused by low specificity of most of natural compounds and, hence, outlines recent trends in studies aimed at finding more efficient modulators of plasmin activity, including investigation of modifications of natural pharmacophore templates.
Application of Olefin Metathesis in the Synthesis of Carbo- and Heteroaromatic Compounds—Recent Advances
Authors: Rogalski Szymon , Pietraszuk Cezary
Published: February 2023

The olefin metathesis reaction has found numerous applications in organic synthesis. This is due to a number of advantages, such as the tolerance of most functional groups and sterically demanding olefins. This article reviews recent advances in the application of the metathesis reaction, particularly the metathetic cyclization of dienes and enynes, in synthesis protocols leading to (hetero)aromatic compounds.
Selection and Identification of an ssDNA Aptamer for Fibroblast Activation Protein
Authors: Zhang Xiaomin , Yang Ge , Zhao Yi , Dai Xuyan , Liu Wenjing , Qu Feng , Huang Yuanyu
Published: February 2023

As a type II transmembrane serine protease, fibroblast activation protein (FAP) is specifically expressed on the surface of fibroblasts associated with a variety of epithelial-derived malignancies such as pancreatic cancer, breast cancer, and colon cancer. It participates in the processes of tumorigenesis, progression, and immunosuppression. FAP constitutes an important target for tumor treatment; however, the current studies on FAP are mainly related to structural characteristics, enzymatic properties, and biological functions, and aptamers of FAP have not been investigated. In this work, by using recombinant human FAP as the target, five candidate aptamers, which are AptFAP-A1, AptFAP-A2, AptFAP-A3, AptFAP-A4, and AptFAP-A5, were selected by capillary electrophoresis–systematic evolution of ligands by exponential enrichment (CE-SELEX), and their secondary structures were predicted to be mainly stem-loop. Moreover, the CE-laser-induced fluorescence (LIF) method was used to determine the equilibrium dissociation constant KD values between the FAP protein and candidate aptamers, and the KD value was in the low molar range. Finally, Cy5-labeled aptamers were co-incubated with human pancreatic cancer-associated fibroblasts highly expressing FAP protein, and confocal microscopy imaging showed that aptamer AptFAP-A4 had the highest affinities with the cells. The FAP aptamers screened in this study provide a promising direction for the development of rapid tumor diagnosis and targeted therapy.
Detection of Soybean-Derived Components in Dairy Products Using Proofreading Enzyme-Mediated Probe Cleavage Coupled with Ladder-Shape Melting Temperature Isothermal Amplification (Proofman–LMTIA)
Authors: Xiao Fugang , Gu Menglin , Zhang Yaoxuan , Xian Yaodong , Zheng Yaotian , Zhang Yongqing , Sun Juntao , Ding Changhe , Zhang Guozhi , Wang Deguo
Published: February 2023

Food adulteration is a serious problem all over the world. Establishing an accurate, sensitive and fast detection method is an important part of identifying food adulteration. Herein, a sequence-specific ladder-shape melting temperature isothermal amplification (LMTIA) assay was reported to detect soybean-derived components using proofreading enzyme-mediated probe cleavage (named Proofman), which could realize real-time and visual detection without uncapping. The results showed that, under the optimal temperature of 57 °C, the established Proofman–LMTIA method for the detection of soybean-derived components in dairy products was sensitive to 1 pg/μL, with strong specificity, and could distinguish soybean genes from those of beef, mutton, sunflower, corn, walnut, etc. The established Proofman–LMTIA detection method was applied to the detection of actual samples of cow milk and goat milk. The results showed that the method was accurate, stable and reliable, and the detection results were not affected by a complex matrix without false positives or false negatives. It was proved that the method could be used for the detection and identification of soybean-derived components in actual dairy products samples.