bluuebunny/crossref_metadata_2025 huggingface dataset:
Geochemical Characteristics and Their Geological Significance of Lower Cambrian Xiaoerblak Formation in Northwestern Tarim Basin, China
Authors: Zheng Jianfeng , Zhu Yongjin , Huang Lili , Yang Guo , Hu Fangjie
Published: June 2022

Lower Cambrian Xiaoerblak Formation is one of the major exploration targets in Cambrian pre-salt Tarim Basin; however, the exploration breakthrough is restricted by insufficient understanding of its sedimentary evolution and reservoir genesis. In this paper, based on a systematic description of the outcrop in the Xiaoerblak section, northwestern Tarim Basin, some samples were selected for tests of stable carbon and oxygen isotopic compositions, strontium isotopic composition, order degree, trace and rare earth elements, U-Pb isotopic age and clumped isotope. It is found that the Xiaoerblak Formation mainly develops nine types of dolomites, i.e., laminated microbial dolomite, thrombolite dolomite, stromatolite dolomite, foamy microbial dolomite, grain dolomite, etc. According to the lithofacies associations, it can be divided into three members: Xi 1, Xi 2, and Xi 3, of which member Xi 2 is subdivided into three submembers. The characteristics of lithofacies assemblage formed bottom to top indicate that it can be described as a third-order sequence. The Xiaoerblak Formation was deposited in a nearshore shallow seawater environment characterized by high water salinity and temperature under a warm and humid climate during the Early Cambrian, giving rise to the sedimentary sequence of inner ramp lagoon, subtidal microbial mound shoal and tidal flat in the carbonate ramp setting from bottom to top. Its dolomitization occurred in the penecontemporaneous–shallow burial period when the temperature was relatively low and high-salinity seawater acted as the main dolomitizaiton fluid. The reservoir space mainly comprises primary microbial framework pores and vugs formed by the atmospheric freshwater dissolution. Reservoirs were controlled by lithofacies, high-frequency sequence boundary and early dolomitization. The research results are of great significance for presalt Cambrian lithofacies paleogeographic mapping and reservoir prediction.
Porosity Distribution Law of Overlying Strata in the Goaf of the Adjacent Working Face: From the Perspective of Section Coal Pillar Types
Authors: Tian Shuicheng , Mao Junrui , Li Hongxia
Published: June 2022

The porosity distribution law of overlying strata in the goaf has an important guiding role in distinguishing hidden disaster-causing factors in the goaf, such as the gas enrichment area and spontaneous combustion area. Existing research is concentrated on the overlying strata in the goaf of a single working face (GSWF), and the porosity distribution law of overlying strata in the goaf of an adjacent working face (GAWF) must be different from that in the GSWF. By selecting Longshan Coal Mine as an engineering background and applying theoretical analysis, numerical simulation and formula-fitting methods, the porosity distribution law of overlying strata in the GAWF was obtained for different section coal pillar types. The results demonstrate that (1) according to the supporting effect of different sections of coal pillar widths on overlying strata, the GAWF can be divided into three types: goaf of an adjacent working face with small-section coal pillar width type (GFST), goaf of an adjacent working face with moderate-section coal pillar width type (GFMT), and goaf of an adjacent working face with large-section coal pillar width type (GFLT). (2) In the goaf of a working face, the offset distance from the maximum porosity value area of each overlying rock stratum to the middle of the rock stratum is positively correlated with the distance between the overlying strata and the coal seam floor. In the area affected by the section coal pillar (ASCP), the porosity of each overlying rock stratum increases with an increase in the section coal pillar width, but is still smaller than its own initial porosity, and its increase rate continuously decreases. (3) From the coal seam floor upward, the porosity spatial form distribution of overlying strata in the GFST and GFMT is described as follows: partial “dustpan” shape–unilateral “concave-convex peak” combined shape. The porosity spatial form distribution of overlying strata in the GFLT is described as follows: “dustpan” shape–“concave-convex peak” combined shape-“Λ” shape.
The Glu143 Residue Might Play a Significant Role in T20 Peptide Binding to HIV-1 Receptor gp41: An In Silico Study
Authors: Alaofi Ahmed L.
Published: June 2022

Despite the enormous efforts made to develop other fusion inhibitors for HIV, the enfuvirtide (known as T20) peptide is the only approved HIV-1 inhibitory drug so far. Investigating the role of potential residues of the T20 peptide’s conformational dynamics could help us to understand the role of potential residues of the T20 peptide. We investigated T20 peptide conformation and binding interactions with the HIV-1 receptor (i.e., gp41) using MD simulations and docking techniques, respectively. Although the mutation of E143 into alanine decreased the flexibility of the E143A mutant, the conformational compactness of the mutant was increased. This suggests a potential role of E143 in the T20 peptide’s conformation. Interestingly, the free energy landscape showed a significant change in the wild-type T20 minimum, as the E143A mutant produced two observed minima. Finally, the docking results of T20 to the gp41 receptor showed a different binding interaction in comparison to the E143A mutant. This suggests that E143 residue can influence the binding interaction with the gp41 receptor. Overall, the E143 residue showed a significant role in conformation and binding to the HIV-1 receptor. These findings can be helpful in optimizing and developing HIV-1 inhibitor peptides.
Facile Synthesis of Porous Ag Crystals as SERS Sensor for Detection of Five Methamphetamine Analogs
Authors: Qin Yazhou , Mo Fan , Yao Sen , Wu Yuanzhao , He Yingsheng , Yao Weixuan
Published: June 2022

Porous noble metal nanomaterials have attracted extensive attention due to their high specific surface area and surface plasmon resonance effect. However, it is difficult to form porous structures due to the high mobility and low reduction potential of noble metal precursors. In this article, we developed a facile method for preparing porous Ag with a controllable structure at room temperature. Two kinds of Ag crystals with different porous structures were successfully prepared by using AgCl cubes as sacrificial templates. Through the galvanic replacement reaction of Zn and AgCl, Ag crystals with a sponge-like porous structure were successfully prepared. Additionally, using NaBH4 as the reducing agent, we prepared granular porous Ag cubes by optimizing the amount of reducing agent. Both the sponge-like and granular porous Ag cubes have clean and accessible surfaces. In addition, we used the prepared two porous Ag cubes as substrate materials for SERS detection of five kinds of methamphetamine analogs. The experimental results show that the enhancement effect of granular porous Ag is better than that of sponge-like porous Ag. Furthermore, we probed the hot spot distribution of granular porous Ag by Raman mapping. By using granular porous Ag as the substrate material, we have achieved trace detection of 5 kinds of methamphetamine analogs including Ephedrine, Amphetamine, N-Methyl-1-(benzofuran-5-yl)propan-2-amine (5-MAPB), N-Methyl-1-(4-methoxyphenyl)propan-2-amine (PMMA) and N-Methyl-1-(4-fluorophenyl)propan-2-amine (4-FMA). Furthermore, to achieve qualitative differentiation of analogs with similar structures we performed density functional theoretical (DFT) calculations on the Raman spectra of the above analogs. The DFT calculations provided the vibrational frequencies, Raman activities, and normal mode assignment for each analog, enabling the qualitative differentiation of the above analogs.
Preparation, Characterization, and In Vitro Release of Curcumin-Loaded IRMOF-10 Nanoparticles and Investigation of Their Pro-Apoptotic Effects on Human Hepatoma HepG2 Cells
Authors: Yin Dongge , Hu Xueling , Cai Mengru , Wang Kaixin , Peng Hulinyue , Bai Jie , Xv Yvchen , Fu Tingting , Dong Xiaoxv , Ni Jian , Yin Xingbin
Published: June 2022

Curcumin (CUR) has a bright future in the treatment of cancer as a natural active ingredient with great potential. However, curcumin has a low solubility, which limits its clinical application. In this study, IRMOF-10 was created by the direct addition of triethylamine, CUR was loaded into IRMOF-10 using the solvent adsorption method, and the two were characterized using a scanning electron microscope (SEM), X-ray diffraction (XRD), dynamic light scattering (DLS), Fourier transform infrared spectroscopy (FTIR), thermogravimetric analysis (TG) methods, and Brunauer–Emmett–Teller (BET) analysis. We also used the MTT method, 4′,6-diamidino-2-phenylindole (DAPI) staining, the annexin V/PI method, cellular uptake, reactive oxygen species (ROS), and the mitochondrial membrane potential (MMP) to perform a safety analysis and anticancer activity study of IRMOF-10 and CUR@IRMOF-10 on HepG2 cells. Our results showed that CUR@IRMOF-10 had a CUR load of 63.96%, with an obvious slow-release phenomenon. The CUR levels released under different conditions at 60 h were 33.58% (pH 7.4) and 31.86% (pH 5.5). Cell experiments proved that IRMOF-10 was biologically safe and could promote curcumin entering the nucleus, causing a series of reactions, such as an increase in reactive oxygen species and a decrease in the mitochondrial membrane potential, thereby leading to cell apoptosis. In summary, IRMOF-10 is an excellent drug carrier and CUR@IRMOF-10 is an effective anti-liver cancer sustained-release preparation.
Theragnostic Applications of Mammal and Plant-Derived Extracellular Vesicles: Latest Findings, Current Technologies, and Prospects
Authors: Ali Nada Basheir , Abdull Razis Ahmad Faizal , Ooi Der Jiun , Chan Kim Wei , Ismail Norsharina , Foo Jhi Biau
Published: June 2022

The way cells communicate is not fully understood. However, it is well-known that extracellular vesicles (EVs) are involved. Researchers initially thought that EVs were used by cells to remove cellular waste. It is now clear that EVs function as signaling molecules released by cells to communicate with one another, carrying a cargo representing the mother cell. Furthermore, these EVs can be found in all biological fluids, making them the perfect non-invasive diagnostic tool, as their cargo causes functional changes in the cells upon receiving, unlike synthetic drug carriers. EVs last longer in circulation and instigate minor immune responses, making them the perfect drug carrier. This review sheds light on the latest development in EVs isolation, characterization and, application as therapeutic cargo, novel drug loading techniques, and diagnostic tools. We also address the advancement in plant-derived EVs, their characteristics, and applications; since plant-derived EVs only recently gained focus, we listed the latest findings. Although there is much more to learn about, EV is a wide field of research; what scientists have discovered so far is fascinating. This paper is suitable for those new to the field seeking to understand EVs and those already familiar with it but wanting to review the latest findings.
Molybdenum Disulphide Precipitation in Jet Reactors: Introduction of Kinetics Model for Computational Fluid Dynamics Calculations
Authors: Wojtalik Michał , Wojtas Krzysztof , Gołębiowska Weronika , Jarząbek Maria , Orciuch Wojciech , Makowski Łukasz
Published: June 2022

In our previous work, we used the population balance method to develop a molybdenum disulphide kinetics model consisting of a set of differential equations and constants formulated to express the kinetics of complex chemical reactions leading to molybdenum disulphide precipitation. The purpose of the study is to improved the model to describe the occurring phenomena more thoroughly and have introduced computational fluid dynamics (CFD) modelling to conduct calculations for various reactor geometries. CFD simulations supplemented with our nucleation and growth kinetics model can predict the impact of mixing conditions on particle size with good accuracy. This introduces another engineering tool for designing efficient chemical reactors.
Design of Novel Enantiopure Dispirooxindolopyrrolidine-Piperidones as Promising Candidates toward COVID-19: Asymmetric Synthesis, Crystal Structure and In Silico Studies
Authors: Toumi Amani , Boudriga Sarra , Mandour Yasmine M. , Mekki Ahmed A. , Knorr Michael , Strohmann Carsten , Kirchhoff Jan-Lukas , Sobeh Mansour
Published: June 2022

Despite the effectiveness of COVID-19 vaccines, there is still an urgent need for discovering new anti-viral drugs to address the awful spread and transmission of the rapidly modifiable virus. In this study, the ability of a small library of enantiomerically pure spirooxindolopyrrolidine-grafted piperidones to inhibit the main protease of SARS-CoV-2 (Mpro) is evaluated. These spiroheterocycles were synthesized by 1,3-dipolar cycloaddition of various stabilized azomethine ylides with chiral dipolarophiles derived from N-[(S)-(-)-methylbenzyl]-4-piperidone. The absolute configuration of contiguous carbons was confirmed by a single crystal X-ray diffraction analysis. The binding of these compounds to SARS-CoV-2 Mpro was investigated using molecular docking and molecular dynamics simulation. Three compounds 4a, 4b and 4e exhibited stable binding modes interacting with the key subsites of the substrate-binding pocket of SARS-CoV-2 Mpro. The synthesized compounds represent potential leads for the development of novel inhibitors of SARS-CoV-2 main protease protein for COVID-19 treatment.
Screening of Specific and Common Pathways in Breast Cancer Cell Lines MCF-7 and MDA-MB-231 Treated with Chlorophyllides Composites
Authors: Huang Keng-Shiang , Wang Yi-Ting , Byadgi Omkar , Huang Ting-Yu , Tai Mi-Hsueh , Shaw Jei-Fu , Yang Chih-Hui
Published: June 2022

Our previous findings have shown that the chlorophyllides composites have anticancer activities to breast cancer cell lines (MCF-7 and MDA-MB-231). In the present study, microarray gene expression profiling was utilized to investigate the chlorophyllides anticancer mechanism on the breast cancer cells lines. Results showed that chlorophyllides composites induced upregulation of 43 and 56 differentially expressed genes (DEG) in MCF-7 and MDA-MB-231 cells, respectively. In both cell lines, chlorophyllides composites modulated the expression of annexin A4 (ANXA4), chemokine C-C motif receptor 1 (CCR1), stromal interaction molecule 2 (STIM2), ethanolamine kinase 1 (ETNK1) and member of RAS oncogene family (RAP2B). Further, the KEGG annotation revealed that chlorophyllides composites modulated DEGs that are associated with the endocrine system in MCF-7 cells and with the nervous system in MDA-MB-231 cells, respectively. The expression levels of 9 genes were validated by quantitative reverse transcription PCR (RT-qPCR). The expression of CCR1, STIM2, ETNK1, MAGl1 and TOP2A were upregulated in both chlorophyllides composites treated-MCF-7 and MDA-MB-231 cells. The different expression of NLRC5, SLC7A7 and PKN1 provided valuable information for future investigation and development of novel cancer therapy.
Dielectric Properties Investigation of Metal–Insulator–Metal (MIM) Capacitors
Authors: Xiong Li , Hu Jin , Yang Zhao , Li Xianglin , Zhang Hang , Zhang Guanhua
Published: June 2022

This study presents the construction and dielectric properties investigation of atomic-layer-deposition Al2O3/TiO2/HfO2 dielectric-film-based metal–insulator–metal (MIM) capacitors. The influence of the dielectric layer material and thickness on the performance of MIM capacitors are also systematically investigated. The morphology and surface roughness of dielectric films for different materials and thicknesses are analyzed via atomic force microscopy (AFM). Among them, the 25 nm Al2O3-based dielectric capacitor exhibits superior comprehensive electrical performance, including a high capacitance density of 7.89 fF·µm−2, desirable breakdown voltage and leakage current of about 12 V and 1.4 × 10−10 A·cm−2, and quadratic voltage coefficient of 303.6 ppm·V−2. Simultaneously, the fabricated capacitor indicates desirable stability in terms of frequency and bias voltage (at 1 MHz), with the corresponding slight capacitance density variation of about 0.52 fF·µm−2 and 0.25 fF·µm−2. Furthermore, the mechanism of the variation in capacitance density and leakage current might be attributed to the Poole–Frenkel emission and charge-trapping effect of the high-k materials. All these results indicate potential applications in integrated passive devices.
Wooden-Tip Electrospray Mass Spectrometry Characterization of Human Hemoglobin in Whole Blood Sample for Thalassemia Screening: A Pilot Study
Authors: Huang Tingting , Huang Ting , Zou Yongyi , Xie Kang , Shen Yinqin , Zhang Wen , Huang Shuhui , Liu Yanqiu , Yang Bicheng
Published: June 2022

Traditional analytical methods for thalassemia screening are needed to process complicated and time-consuming sample pretreatment. In recent decades, ambient mass spectrometry (MS) approaches have been proven to be an effective analytical strategy for direct sample analysis. In this work, we applied ambient MS with wooden-tip electrospray ionization (WT-ESI) for the direct analysis of raw human blood samples that were pre-identified by gene detection. A total of 319 whole blood samples were investigated in this work, including 100 α-thalassemia carriers, 67 β-thalassemia carriers, and 152 control healthy samples. Only one microliter of raw blood sample was directly loaded onto the surface of the wooden tip, and then five microliters of organic solvent and a high voltage of +3.0 kV were applied onto the wooden tip to generate spray ionization. Multiply charged ions of human hemoglobin (Hb) were directly observed by WT-ESI-MS from raw blood samples. The signal ratios of Hb chains were used to characterize two main types of thalassemia (α and β types) and healthy control blood samples. Our results suggested that the ratios of charged ions to Hb chains being at +13 would be an indicator for β-thalassemia screening.
Exosomal MicroRNA as Biomarkers for Diagnosing or Monitoring the Progression of Ovarian Clear Cell Carcinoma: A Pilot Study
Authors: Horie Kayo , Nanashima Naoki , Yokoyama Yoshihito , Yoshioka Haruhiko , Watanabe Jun
Published: June 2022

Ovarian cancer is the most common cause of gynecological malignancy-related mortality since early-stage disease is difficult to diagnose. Advanced clear cell carcinoma of the ovary (CCCO) has dismal prognosis, and its incidence has been increasing in Japan, emphasizing the need for highly sensitive diagnostic and prognostic CCCO biomarkers. Exosomal microRNAs (miRNAs) secreted by tumor cells are known to play a role in carcinogenesis; however, their involvement in ovarian cancer is unclear. In this study, we performed expression profiling of miRNAs from exosomes released by five cell lines representing different histological types of ovarian cancer. Exosomes isolated from culture media of cancer and normal cells were compared for miRNA composition using human miRNA microarray. We detected 143 exosomal miRNAs, whose expression was ≥1.5-fold higher in ovarian cancer cells than in the control. Among them, 28 miRNAs were upregulated in cells of all histological ovarian cancer types compared to control, and three were upregulated in CCCO cells compared to other types. Functional analyses indicated that miR-21 overexpressed in CCCO cells targeted tumor suppressor genes PTEN, TPM1, PDCD4, and MASP1. The identified miRNAs could represent novel candidate biomarkers to diagnose or monitor progression of ovarian cancer, particularly CCCO.
Quantification of Salicylates and Flavonoids in Poplar Bark and Leaves Based on IR, NIR, and Raman Spectra
Authors: Mazurek Sylwester , Włodarczyk Maciej , Pielorz Sonia , Okińczyc Piotr , Kuś Piotr M. , Długosz Gabriela , Vidal-Yañez Diana , Szostak Roman
Published: June 2022

Poplar bark and leaves can be an attractive source of salicylates and other biologically active compounds used in medicine. However, the biochemical variability of poplar material requires a standardization prior to processing. The official analytical protocols used in the pharmaceutical industry rely on the extraction of active compounds, which makes their determination long and costly. An analysis of plant materials in their native state can be performed using vibrational spectroscopy. This paper presents for the first time a comparison of diffuse reflectance in the near- and mid-infrared regions, attenuated total reflection, and Raman spectroscopy used for the simultaneous determination of salicylates and flavonoids in poplar bark and leaves. Based on 185 spectra of various poplar species and hybrid powdered samples, partial least squares regression models, characterized by the relative standard errors of prediction in the 4.5–9.9% range for both calibration and validation sets, were developed. These models allow for fast and precise quantification of the studied active compounds in poplar bark and leaves without any chemical sample treatment.
Determination of 2-Acetyl-1-pyrroline via a Color-Change Reaction Using Chromium Hexacarbonyl
Authors: Bennett Chonlada , Sriyotai Woraprapa , Wiratchan Sirakorn , Semakul Natthawat , Mahatheeranont Sugunya
Published: June 2022

At present, there is no colorimetric method for the quantitation of the aroma compound 2-acetyl-1-pyrroline (2AP). A novel colorimetric method was developed for the determination of 2AP content using chromium hexacarbonyl (Cr(CO)6) as a reagent. The reaction of synthetic 2AP with chromium hexacarbonyl reagent solution in the presence of light produced a green product with an absorption maximum (λmax) at 623 nm. GC–MS was used to confirm the color-change reaction, which showed the loss of 2AP after the addition of Cr(CO)6. This novel method enables facile and cost-effective determination of 2AP in fragrant rice. A comparative analysis of fragrant and nonfragrant rice grain extracts showed that no color-change reaction occurred with the nonfragrant rice sample. A limit of detection (LOD) of 2.00 mg L−1 was determined by method validation with an effective linear concentration ranging from 5.00 to 60.00 mg L−1 of 2AP. The results obtained using the developed colorimetric method were consistent with those obtained by automated static headspace gas chromatography with nitrogen-phosphorus detection (SHS-GC–NPD).
A New Method for Calculating the Relative Permeability Curve of Polymer Flooding Based on the Viscosity Variation Law of Polymer Transporting in Porous Media
Authors: Jiang Wenchao , Hou Zhaowei , Wu Xiaolin , Song Kaoping , Yang Erlong , Huang Bin , Dong Chi , Lu Shouliang , Sun Liyan , Gai Jian , Yao Shichun , Wang Yunchao , Nie Chunlin , Yuan Dengyu , Xu Qinghua
Published: June 2022

Relative permeability of polymer flooding plays a very important role in oil field development. This paper aimed to measure and calculate the relative permeability curves of polymer flooding more accurately. First, viscosity variation law of polymer in porous media was studied. Rock particles of different diameters and cementing agent were used to make artificial cores and hydrophobically associating polymer solutions were prepared for experiments. Polymer solutions were injected into the cores filled with crude oil and irreducible water. In the process of polymer flooding, produced fluid was collected at different water saturations and locations of the core. Polymer solutions were separated and their viscosities were measured. With the experimental data, the viscosity variation rule of polymer transporting in porous media was explored. The result indicates that the viscosity retention rate of polymer solutions transporting in porous media has power function relationship with the water saturation and the dimensionless distance from the core inlet. Finally, the relative permeability curves of polymer flooding were measured by unsteady state method and the viscosity variation rule was applied to the calculation of the relative permeability curves.
Antioxidant Activity and Cytotoxicity of Aromatic Oligosulfides
Authors: Osipova Victoria , Gracheva Yulia , Polovinkina Maria , Burmistrova Daria , Berberova Nadezhda
Published: June 2022

Natural or synthetic antioxidants with biomimetic fragments protect the functional and structural integrity of biological molecules at a minimum concentration, and may be used as potential chemotherapeutic agents. This paper is devoted to in silico and in vitro evaluation of the antioxidant and cytotoxic properties of synthetic analogues of natural compounds—aromatic oligosulfides. The antiradical and SOD-protective activity of oligosulfides was demonstrated in the reaction with O2–• generated in enzymatic and non-enzymatic systems. It was found that phenol-containing disulfides significantly reduced the accumulation level of hydroperoxides and secondary carbonyl thiobarbituric acid reactive substances, which are primary products of oleic acid peroxidation. The antioxidant efficiency of bis(3,5-di-tert-butyl-4-hydroxyphenyl) disulfide increased over time due to the synergistic action of the 2,6-di-tert-butylphenol fragment and the disulfide linker. The highest cytotoxicity on the A-549 and HCT-116 cell lines was found for bis(3,4-dimethoxyphenyl) disulfide. Significant induction of apoptosis in HCT-116 cells in the presence of bis(3,4-dimethoxyphenyl) disulfide indicates the prospect of its use as an antitumor agent. The significant and moderate dependences revealed between various types of activities of the studied aromatic oligosulfides can be used in the development of a strategy for the synthesis and study of target-oriented compounds with predictable biological activity.
Halogen-Based 17β-HSD1 Inhibitors: Insights from DFT, Docking, and Molecular Dynamics Simulation Studies
Authors: Kulandaisamy Arulsamy , Panneerselvam Murugesan , Solomon Rajadurai Vijay , Jaccob Madhavan , Ramakrishnan Jaganathan , Poomani Kumaradhas , Maruthamuthu Muralikannan , Tharmalingam Nagendran
Published: June 2022

The high expression of 17β-hydroxysteroid dehydrogenase type 1 (17β-HSD1) mRNA has been found in breast cancer tissues and endometriosis. The current research focuses on preparing a range of organic molecules as 17β-HSD1 inhibitors. Among them, the derivatives of hydroxyphenyl naphthol steroidomimetics are reported as one of the potential groups of inhibitors for treating estrogen-dependent disorders. Looking at the recent trends in drug design, many halogen-based drugs have been approved by the FDA in the last few years. Here, we propose sixteen potential hydroxyphenyl naphthol steroidomimetics-based inhibitors through halogen substitution. Our Frontier Molecular Orbitals (FMO) analysis reveals that the halogen atom significantly lowers the Lowest Unoccupied Molecular Orbital (LUMO) level, and iodine shows an excellent capability to reduce the LUMO in particular. Tri-halogen substitution shows more chemical reactivity via a reduced HOMO–LUMO gap. Furthermore, the computed DFT descriptors highlight the structure–property relationship towards their binding ability to the 17β-HSD1 protein. We analyze the nature of different noncovalent interactions between these molecules and the 17β-HSD1 using molecular docking analysis. The halogen-derived molecules showed binding energy ranging from −10.26 to −11.94 kcal/mol. Furthermore, the molecular dynamics (MD) simulations show that the newly proposed compounds provide good stability with 17β-HSD1. The information obtained from this investigation will advance our knowledge of the 17β-HSD1 inhibitors and offer clues to developing new 17β-HSD1 inhibitors for future applications.
Pathway Dependence of the Formation and Development of Prefibrillar Aggregates in Insulin B Chain
Authors: Yoshikawa Yuki , Yuzu Keisuke , Yamamoto Naoki , Morishima Ken , Inoue Rintaro , Sugiyama Masaaki , Iwasaki Tetsushi , So Masatomo , Goto Yuji , Tamura Atsuo , Chatani Eri
Published: June 2022

Amyloid fibrils have been an important subject as they are involved in the development of many amyloidoses and neurodegenerative diseases. The formation of amyloid fibrils is typically initiated by nucleation, whereas its exact mechanisms are largely unknown. With this situation, we have previously identified prefibrillar aggregates in the formation of insulin B chain amyloid fibrils, which have provided an insight into the mechanisms of protein assembly involved in nucleation. Here, we have investigated the formation of insulin B chain amyloid fibrils under different pH conditions to better understand amyloid nucleation mediated by prefibrillar aggregates. The B chain showed strong propensity to form amyloid fibrils over a wide pH range, and prefibrillar aggregates were formed under all examined conditions. In particular, different structures of amyloid fibrils were found at pH 5.2 and pH 8.7, making it possible to compare different pathways. Detailed investigations at pH 5.2 in comparison with those at pH 8.7 have suggested that the evolution of protofibril-like aggregates is a common mechanism. In addition, different processes of evolution of the prefibrillar aggregates have also been identified, suggesting that the nucleation processes diversify depending on the polymorphism of amyloid fibrils.
Double Perovskite Ba2LaTaO6 for Ultrafast Fiber Lasers in Anomalous and Normal Net Dispersion Regime
Authors: Shu Yiqing , An Mingqi , Guo Penglai , Yuan Xun , Wu Leiming , Lin Zhitao , Chen Weicheng , Li Xiaohui , Li Jianqing
Published: June 2022

Double perovskites (DPs) have been attracting attention in an assortment of optoelectronic applications, for they hold advantages such as high quantum efficiency, long carrier migration distance and strong linear and nonlinear absorptions. As specific kinds of perovskites (PVKs), DPs are gifted with orthorhombic crystal structures which provide rich conversion combinations and broaden the space for research and application. However, few works have been reported about DPs in ultrafast photonics applications. In this article, a DP with chemical formula of Ba2LaTaO6 (BLT) was successfully synthesized by high-temperature solid phase method. The microstructures and morphologies were observed, and the linear and nonlinear absorption were characterized. By first using BLT as a novel saturable absorber in both normal and anomalous dispersion region fiber lasers, dual-wavelength soliton and dissipative soliton were successfully operated at C-band. This study affirms BLT’s nonlinear optical properties, lays the foundation for optical research on BLT, and meanwhile provides a meaningful reference for future development of pulsed lasers based on DPs.
Ab Initio Study of Graphene/hBN Van der Waals Heterostructures: Effect of Electric Field, Twist Angles and p-n Doping on the Electronic Properties
Authors: Brozzesi Simone , Attaccalite Claudio , Buonocore Francesco , Giorgi Giacomo , Palummo Maurizia , Pulci Olivia
Published: June 2022

In this work, we study the structural and electronic properties of boron nitride bilayers sandwiched between graphene sheets. Different stacking, twist angles, doping, as well as an applied external gate voltage, are reported to induce important changes in the electronic band structure near the Fermi level. Small electronic lateral gaps of the order of few meV can appear near the Dirac points K. We further discuss how the bandstructures change applying a perpendicular external electric field, showing how its application lifts the degeneracy of the Dirac cones and, in the twisted case, moves their crossing points away from the Fermi energy. Then, we consider the possibility of co-doping, in an asymmetric way, the two external graphene layers. This is a situation that could be realized in heterostructures deposited on a substrate. We show that the co-doping acts as an effective external electric field, breaking the Dirac cones degeneracy. Finally, our work demonstrates how, by playing with field strength and p-n co-doping, it is possible to tune the small lateral gaps, pointing towards a possible application of C/BN sandwich structures as nano-optical terahertz devices.
New Insights into Amino-Functionalization of Magnetic Nanoplatelets with Silanes and Phosphonates
Authors: Papan Djaniš Jelena , Prinčič Griša Grigorij , Mavrič Andraž , Mertelj Alenka , Iskra Jernej , Lisjak Darja
Published: June 2022

Magnetic nanoplatelets (NPLs) based on barium hexaferrite (BaFe12O19) are suitable for many applications because of their uniaxial magneto-crystalline anisotropy. Novel materials, such as ferroic liquids, magneto-optic composites, and contrast agents for medical diagnostics, were developed by specific surface functionalization of the barium hexaferrite NPLs. Our aim was to amino-functionalize the NPLs’ surfaces towards new materials and applications. The amino-functionalization of oxide surfaces is challenging and has not yet been reported for barium hexaferrite NPLs. We selected two amine ligands with two different anchoring groups: an amino-silane and an amino-phosphonate. We studied the effect of the anchoring group, backbone structure, and processing conditions on the formation of the respective surface coatings. The core and coated NPLs were examined with transmission electron microscopy, and their room-temperature magnetic properties were measured. The formation of coatings was followed by electrokinetic measurements, infrared and mass spectroscopies, and thermogravimetric analysis. The most efficient amino-functionalization was enabled by (i) amino-silanization of the NPLs precoated with amorphous silica with (3-aminopropyl)triethoxysilane and (ii) slow addition of amino-phosphonate (i.e., sodium alendronate) to the acidified NPL suspension at 80 °C.
Eight Years of African Swine Fever in the Baltic States: Epidemiological Reflections
Authors: Schulz Katja , Oļševskis Edvīns , Viltrop Arvo , Masiulis Marius , Staubach Christoph , Nurmoja Imbi , Lamberga Kristīne , Seržants Mārtiņš , Malakauskas Alvydas , Conraths Franz Josef , Sauter-Louis Carola
Published: June 2022

African swine fever (ASF) was first detected in Lithuania, Latvia, and Estonia in 2014 and has since been circulating in the Baltic States with a similar epidemiological course characterized by persistence of the disease in the wild boar population and occasional spill-over infections in domestic pigs. The aim of the present study was to evaluate surveillance data on ASF in wild boar from the three countries to improve our understanding of the course of the disease. ASF surveillance and wild boar population data of the countries were analyzed. In all three countries, a decrease in the prevalence of ASF virus-positive wild boar was observed over time. Although somewhat delayed, an increase in the seroprevalence was seen. At the same time, the wild boar population density decreased significantly. Towards the end of the study period, the wild boar population recovered, and the prevalence of ASF virus-positive wild boar increased again, whereas the seroprevalence decreased. The decreasing virus prevalence has obviously led to virus circulation at a very low level. Together with the decreasing wild boar population density, the detection of ASF-infected wild boar and thus ASF control has become increasingly difficult. The course of ASF and its continuous spread clearly demonstrate the necessity to scrutinize current ASF surveillance and control strategies fundamentally and to consider new transdisciplinary approaches.
Cardio- and Neurotoxicity of Selected Anti-COVID-19 Drugs
Authors: Nicholson Martin W. , Huang Ching-Ying , Wang Jyun-Yuan , Ting Chien-Yu , Cheng Yu-Che , Chan Darien Z. H. , Lee Yi-Chan , Hsu Ching-Chuan , Hsu Yu-Hung , Chang Cindy M. C. , Hsieh Marvin L. , Cheng Yuan-Yuan , Lin Yi-Ling , Chen Chien-Hsiun , Wu Ying-Ta , Hacker Timothy A. , Wu Joseph C. , Kamp Timothy J. , Hsieh Patrick C. H.
Published: June 2022

Since December 2019, the novel coronavirus disease 2019 (COVID-19), caused by severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2), has infected ~435 million people and caused ~6 million related deaths as of March 2022. To combat COVID-19, there have been many attempts to repurpose FDA-approved drugs or revive old drugs. However, many of the current treatment options have been known to cause adverse drug reactions. We employed a population-based drug screening platform using 13 human leukocyte antigen (HLA) homozygous human induced pluripotent cell (iPSC) lines to assess the cardiotoxicity and neurotoxicity of the first line of anti-COVID-19 drugs. We also infected iPSC-derived cells to understand the viral infection of cardiomyocytes and neurons. We found that iPSC-derived cardiomyocytes express the ACE2 receptor which correlated with a higher infection of the SARS-CoV-2 virus (r = 0.86). However, we were unable to detect ACE2 expression in neurons which correlated with a low infection rate. We then assessed the toxicity of anti-COVID-19 drugs and identified two cardiotoxic compounds (remdesivir and arbidol) and four neurotoxic compounds (arbidol, remdesivir, hydroxychloroquine, and chloroquine). These data show that this platform can quickly and easily be employed to further our understanding of cell-specific infection and identify drug toxicity of potential treatment options helping clinicians better decide on treatment options.
Self-Supervised Monocular Depth Estimation Based on Channel Attention
Authors: Tao Bo , Chen Xinbo , Tong Xiliang , Jiang Du , Chen Baojia
Published: June 2022

Scene structure and local details are important factors in producing high-quality depth estimations so as to solve fuzzy artifacts in depth prediction results. We propose a new network structure that combines two channel attention modules in a deep prediction network. The structure perception module (spm) uses a frequency channel attention network. We use frequencies from different perspectives to analyze the channel representation as a compression process. This enhances the perception of the scene structure and obtains more feature information. The detail emphasis module (dem) adopts the global attention mechanism. It improves the performance of deep neural networks by reducing irrelevant information and magnifying global interactive representations. Emphasizing important details effectively fuses features at different scales to achieve more accurate and clearer depth predictions. Experiments show that our network produces clearer depth estimations, and our accuracy rate on the KITTI benchmark has improved from 98.1% to 98.3% in the δ < 1.253 metric.
Salt Priming as a Smart Approach to Mitigate Salt Stress in Faba Bean (Vicia faba L.)
Authors: Nasrallah Amira K. , Atia Mohamed A. M. , Abd El-Maksoud Reem M. , Kord Maimona A. , Fouad Ahmed S.
Published: June 2022

The present investigation aims to highlight the role of salt priming in mitigating salt stress on faba bean. In the absence of priming, the results reflected an increase in H2O2 generation and lipid peroxidation in plants subjected to 200 mM salt shock for one week, accompanied by a decline in growth, photosynthetic pigments, and yield. As a defense, the shocked plants showed enhancements in ascorbate peroxidase (APX), catalase (CAT), glutathione reductase (GR), peroxidase (POX), and superoxide dismutase (SOD) activities. Additionally, the salt shock plants revealed a significant increase in phenolics and proline content, as well as an increase in the expression levels of glutathione (GSH) metabolism-related genes (the L-ascorbate peroxidase (L-APX) gene, the spermidine synthase (SPS) gene, the leucyl aminopeptidase (LAP) gene, the aminopeptidase N (AP-N) gene, and the ribonucleo-side-diphosphate reductase subunit M1 (RDS-M) gene). On the other hand, priming with increasing concentrations of NaCl (50–150 mM) exhibited little significant reduction in some growth- and yield-related traits. However, it maintained a permanent alert of plant defense that enhanced the expression of GSH-related genes, proline accumulation, and antioxidant enzymes, establishing a solid defensive front line ameliorating osmotic and oxidative consequences of salt shock and its injurious effect on growth and yield.
Plant Growth-Promoting Rhizobacteria Improve Growth and Fruit Quality of Cucumber under Greenhouse Conditions
Authors: Zapata-Sifuentes Gerardo , Hernandez-Montiel Luis G. , Saenz-Mata Jorge , Fortis-Hernandez Manuel , Blanco-Contreras Eduardo , Chiquito-Contreras Roberto G. , Preciado-Rangel Pablo
Published: June 2022

Cucumber fruit is rich in fiber, carbohydrates, protein, magnesium, iron, vitamin B, vitamin C, flavonoids, phenolic compounds, and antioxidants. Agrochemical-based production of cucumber has tripled yields; however, excessive synthetic fertilization has caused problems in the accumulation of salts in the soil and has increased production costs. The objective of this study was to evaluate the effect of three strains of plant growth-promoting rhizobacteria (PGPR) on cucumber fruit growth and quality under greenhouse conditions. The rhizobacteria Pseudomonas paralactis (KBendo6p7), Sinorhizobium meliloti (KBecto9p6), and Acinetobacter radioresistens (KBendo3p1) was adjusted to 1 × 108 CFU mL−1. The results indicated that the inoculation with PGPR improved plant height, stem diameter, root length, secondary roots, biomass, fruit size, fruit diameter, and yield, as well as nutraceutical quality and antioxidant capacity, significantly increasing the response of plants inoculated with A.radioresistens and S.meliloti in comparison to the control. In sum, our findings showed the potential functions of the use of beneficial bacteria such as PGPR for crop production to reduce costs, decrease pollution, and achieve world food safety and security.
Potential Impacts of Climate Change on the Habitat Suitability of the Dominant Tree Species in Greece
Authors: Fyllas Nikolaos M. , Koufaki Theano , Sazeides Christodoulos I. , Spyroglou Gavriil , Theodorou Konstantinos
Published: June 2022

Climate change is affecting species distribution and ecosystem form and function. Forests provide a range of ecosystem services, and understanding their vulnerability to climate change is important for designing effective adaptation strategies. Species Distribution Modelling (SDM) has been extensively used to derive habitat suitability maps under current conditions and project species distribution shifts under climate change. In this study, we model the current and future habitat suitability of the dominant tree species in Greece (Abies cephalonica, Abies borisii-regis, Pinus brutia, Pinus halepensis, Pinus nigra, Quercus ilex, Quercus pubescens, Quercus frainetto and Fagus sylvatica), based on species-specific presence data from the EU-Forest database, enhanced with data from Greece that is currently under-represented in terms of tree species occurrence points. By including these additional presence data, areas with relatively drier conditions for some of the study species were included in the SDM development, yielding a potentially lower vulnerability under climate change conditions. SDMs were developed for each taxon using climate and soil data at a resolution of ~1 km2. Model performance was assessed under current conditions and was found to adequately simulate potential distributions. Subsequently, the models were used to project the potential distribution of each species under the SSP1-2.6 and SSP5-8.5 scenarios for the 2041–2070 and 2071–2100 time periods. Under climate change scenarios, a reduction in habitat-suitable areas was predicted for most study species, with higher elevation taxa experiencing more pronounced potential habitat shrinkages. An exception was the endemic A. cephalonica and its sister species A. borisii-regis, which, although currently found at mid and high elevations, seem able to maintain their potential distribution under most climate change scenarios. Our findings suggest that climate change could significantly affect the distribution and dynamics of forest ecosystems in Greece, with important ecological, economic and social implications, and thus adequate mitigation measures should be implemented.
Evaluating Plant Gene Models Using Machine Learning
Authors: Upadhyaya Shriprabha R. , Bayer Philipp E. , Tay Fernandez Cassandria G. , Petereit Jakob , Batley Jacqueline , Bennamoun Mohammed , Boussaid Farid , Edwards David
Published: June 2022

Gene models are regions of the genome that can be transcribed into RNA and translated to proteins, or belong to a class of non-coding RNA genes. The prediction of gene models is a complex process that can be unreliable, leading to false positive annotations. To help support the calling of confident conserved gene models and minimize false positives arising during gene model prediction we have developed Truegene, a machine learning approach to classify potential low confidence gene models using 14 gene and 41 protein-based characteristics. Amino acid and nucleotide sequence-based features were calculated for conserved (high confidence) and non-conserved (low confidence) annotated genes from the published Pisum sativum Cameor genome. These features were used to train eXtreme Gradient Boost (XGBoost) classifier models to predict whether a gene model is likely to be real. The optimized models demonstrated a prediction accuracy ranging from 87% to 90% and an F-1 score of 0.91–0.94. We used SHapley Additive exPlanations (SHAP) and feature importance plots to identify the features that contribute to the model predictions, and we show that protein and gene-based features can be used to build accurate models for gene prediction that have applications in supporting future gene annotation processes.
Phenotypic, Anatomical, and Diel Variation in Sugar Concentration Linked to Cell Wall Invertases in Common Bean Pod Racemes under Water Restriction
Authors: Chavez Mendoza Karla , Peña-Valdivia Cecilia Beatriz , Hernández Rodríguez Martha , Vázquez Sánchez Monserrat , Morales Elías Norma Cecilia , Jiménez Galindo José Cruz , García Esteva Antonio , Padilla Chacón Daniel
Published: June 2022

The common bean (Phaseolus vulgaris L.) pod wall is essential for seed formation and to protect seeds. To address the effect of water restriction on sugar metabolism in fruits differing in sink strength under light–dark cycles, we used plants of cv. OTI at 100% field capacity (FC) and at 50% FC over 10 days at the beginning of pod filling. Water restriction intensified the symptoms of leaf senescence. However, pods maintained a green color for several days longer than leaves did. In addition, the functionality of pods of the same raceme was anatomically demonstrated, and no differences were observed between water regimes. The glucose and starch concentrations were lower than those of sucrose, independent of pod wall size. Remarkably, the fructose concentration decreased only under water restriction. The cell wall invertase activity was twofold higher in the walls of small pods than in those of large ones in both water regimes; similar differences were not evident for cytosolic or vacuolar invertase. Using bioinformatics tools, six sequences of invertase genes were identified in the P. vulgaris genome. The PvINVCW4 protein sequence contains substitutions for conserved residues in the sucrose-binding site, while qPCR showed that transcript levels were induced in the walls of small pods under stress. The findings support a promising strategy for addressing sink strength under water restriction.