bluuebunny/crossref_metadata_2025 huggingface dataset:
The Vasopressin 1a Receptor Antagonist SRX246 Reduces Aggressive Behavior in Huntington’s Disease
Authors: Maibach Hilda T. , Brownstein Michael J. , Hersch Steven M. , Anderson Karen E. , Itzkowitz Debra E. , Damiano Eve M. , Simon Neal G.
Published: September 2022

SRX246, an orally available CNS penetrant vasopressin (VP) V1a receptor antagonist, was studied in Huntington’s disease (HD) patients with irritability and aggressive behavior in the exploratory phase 2 trial, Safety, Tolerability, and Activity of SRX246 in Irritable HD patients (STAIR). This was a dose-escalation study; subjects received final doses of 120 mg BID, 160 mg BID, or placebo. The compound was safe and well tolerated. In this paper, we summarize the results of exploratory analyses of measures of problematic behaviors, including the Cohen–Mansfield Agitation Inventory (CMAI), Aberrant Behavior Checklist (ABC), Problem Behaviors Assessment-short form (PBA-s), Irritability Scale (IS), Clinical Global Impression (CGI), HD Quality of Life (QoL), and Caregiver Burden questionnaires. In addition to these, we asked subjects and caregivers to record answers to short questions about mood, irritability, and aggressive conduct in an eDiary. STAIR was the first rigorously designed study of behavioral endpoints like these in HD. The exploratory analyses showed that SRX246 reduced aggressive acts. Readily observed behaviors should be used as trial endpoints.
Assessing Cultivated Land–Use Transition in the Major Grain-Producing Areas of China Based on an Integrated Framework
Authors: Lv Tiangui , Fu Shufei , Zhang Xinmin , Wu Guangdong , Hu Han , Tian Junfeng
Published: September 2022

The cultivated land-use transition (CLUT) is the morphological result of changes in the cultivated land-use mode over time, and the result of the interaction and mutual restriction of the human land system. This paper applies a “spatial–functional” integrated framework to understand the structure and functioning of CLUTs, and quantitatively evaluates and visualizes CLUTs in the major grain-producing area in southern China. The results show that (1) the comprehensive CLUT index in the middle and lower reaches of the Yangtze River changed from 0.0480 to 0.0711 from 2001 to 2019 and indicated significant differences in the transition index between different regions. (2) The CLUT identified a positive aggregation effect under a 5% significance during the period, and the agglomeration degree of the spatial and functional transitions strengthened, which increased from 0.3776 to 0.4673 and from 0.2127 to 0.2952, respectively. (3) The gravity center of the CLUT demonstrated a pattern of migration from the southwest to the northeast, and the migration speed of the gravity center decreased from 2.9401 km/year to 1.2370 km/year. The migration direction of the gravity center for the spatial transition is opposite to the functional transition, and the migration speed of the gravity center for the spatial and functional transitions decreased from 8.3573 km/year to 1.0814 km/year, and from 3.2398 km/year to 1.0254 km/year, respectively. To address this transition, policymakers should formulate differentiated policies to promote the sustainable use of cultivated land through the spatial and functional transition of major grain-producing areas.
Ethyl 5-Oxo-5-(((12-oxoindolo[2,1-b]quinazolin-6(12H)-ylidene)amino)oxy)pentanoate
Authors: Kovrizhina Anastasia R. , Kolpakova Alina A. , Kuznetzov Andrei A. , Khlebnikov Andrei I.
Published: September 2022

Indolo[2,1-b]quinazolin-6,12-dione (tryptanthrin) derivatives present important types of nitrogen-containing heterocyclic compounds which are useful intermediate products in organic synthesis and have potential pharmaceutical applications. The new ethyl 5-oxo-5-(((12-oxoindolo[2,1-b]quinazolin-6(12H)-ylidene)amino)oxy)pentanoate (Compound 2) was synthesized. Compound 2 is the first example of a tryptanthrin derivative containing a dicarboxylic acid residue in the side chain. The Z,E-isomerism of Compound 2 was investigated by DFT calculations. Bioavailability was evaluated in silico using ADME predictions. According to the ADME results, Compound 2 is potentially highly bioavailable and has the prospective to be used as the main component for the development of anti-inflammatory drugs.
Alkali-silica Reaction Elimination Potential of High-Performance Concrete Containing Glass Powder
Authors: Mariaková Diana , Mocová Klára Anna , Fořtová Kristina , Pavlů Tereza , Hájek Petr
Published: September 2022

This study is mainly concerned with the assumption that glass powder can eliminate the potential alkali-silica reaction in high performance concrete. Glass is often land filled, produced as a secondary raw material or as a by-product of production. Chemical analyses were carried out, and the ecotoxicity of the material was investigated, serving as a basis for testing a potential alkali-silica reaction. High performance concrete (HPC) containing different types of waste powder (secondary raw material from production (SGP), jewelry production (SGJ), container waste glass (CWG), and glass from used photovoltaic panels (GPP)) are tested according to the international standard ASTM C1260 and the Czech technical condition TP 137. Newly designed mixtures are innocuous from the ASR point of view in the most cases, except SGP HPC.
Effect of Alloying Elements and Low Temperature Plasma Nitriding on Corrosion Resistance of Stainless Steel
Authors: Liu Yanjie , Liu Daoxin , Zhang Xiaohua , Li Wenfeng , Ma Amin , Fan Kaifa , Xing Wanzi
Published: September 2022

Although nitriding treatment usually improves the hardness and wear resistance of stainless steel, it also reduces its corrosion resistance. The effects of different nitriding temperatures and time and main alloying elements in stainless steel on the properties of the martensitic precipitation hardening of stainless steel were studied by first-principles calculations and experiments in this study. The results showed that the corrosion resistance of the martensitic stainless steel 0Cr17Ni4Cu4Nb was much lower than that of 1Cr15Ni2Mo2Cu before and after nitriding. According to the density functional theory calculation results, the molybdenum-containing stainless steel had higher stability and corrosion resistance and a lower Fermi level, electron conduction concentration and electrochemical activity than the niobium-containing stainless steel before and after nitriding. In addition, at the same temperature, the surface hardness of the 1Cr15Ni2Mo2Cu steel increased linearly with the prolongation of nitriding time, but its corrosion resistance decreased. Under the same nitriding time (24 h), the nitriding temperature increased from 300 to 450 °C, and the surface hardness and nitriding layer depth of the nitriding steel increased gradually, while the corrosion resistance decreased gradually. These results were attributed to the Cr-poor phenomenon caused by the formation of CrN. The 1Cr15Ni2Mo2Cu martensitic stainless steel obtained a high surface hardness after nitriding at 300 °C for 24 h, and the corrosion resistance did not decrease.
Structural Formation of Alkali-Activated Materials Based on Thermally Treated Marl and Na2SiO3
Authors: Mintsaev Magomed , Murtazaev Sayd-Alvi , Salamanova Madina , Bataev Dena , Saidumov Magomed , Murtazaev Imran , Fediuk Roman
Published: September 2022

Modern materials science is aimed towards abandoning Portland cement in the production of building materials. The scientific novelty of this study lies in its being the first time a comprehensive study of the structure formation of alkali-activated materials (AAM) based on thermally treated marl and Na2SiO3 is carried out. The tasks for achieving this goal were to characterize the thermally treated marl as a new binder, and to comprehensively research the microstructure, fresh, physical, and mechanical properties of the AAM based on the binder. Received active particles of marl with a smaller size than Portland cement have a specific surface area of 580–590 m2/kg. The mineral composition of heat-treated marl is characterized by calcium silicates, which guarantee good binding properties. The results of X-ray diffraction analysis of the samples based on the clinker-free binder of alkaline activation using opoka-like marl confirmed the presence of calcite, quartz, and feldspar close to albite, micas, and zeolites. The obtained products of the chemical interaction of the components of the binder confirm the effectiveness of the newly developed AAM. As a result of comparing several binders, it was found that the binder “thermally treated marl—Na2SiO3” is the most effective, since for specimens based on it, a maximum compressive strength of 42.6 MPa, a flexural strength of 4.6 MPa, and minimum setting time were obtained (start 26 min, end 32 min) as well as a water absorption of 10.2 wt.%. The research results will be of interest to specialists in the construction industry, since the proposed recipes for clinker-free cements are an alternative to expensive and energy-intensive Portland cement and provide the creation of strong and durable concrete and reinforced concrete composites.
Performance-Based Assessment of Bridges with Novel SMA-Washer-Based Self-Centering Rocking Piers
Authors: Chen Jiawei , Liang Dong , You Xin , Liang Hao
Published: September 2022

This study discussed a novel self-centering rocking (SCR) bridge system equipped with shape memory alloy (SMA)-based piers, with a particular focus on the benefit of the SCR bridge system in a life-cycle context. The study commences with an introduction of the SCR bridge system; subsequently, a life-cycle loss and resilience assessment framework for the SCR bridge system is presented. Specifically, the seismic fragility, resilience, and life-cycle loss associated with the SCR and conventional bridge systems were addressed. The proposed life-cycle assessment framework was finally applied to two highway bridges with and without SMA washer-based rocking piers, considering the representative hazard scenarios that could happen within the investigated regions. The results revealed that the novel SCR pier bridge system slightly increased the bearing displacement but extensively reduced the pier curvature ductility due to the rocking mechanism. The SCR bridge system kept a lower life-cycle loss level and exhibited more resilient performance than the conventional bridge, especially in the region with higher seismic intensities. Indirect loss can be significantly larger than the direct loss, specifically for the earthquakes with a relatively low probability of occurrence. The SCR bridge system outperformed the conventional system in terms of recovery time, where a quick recovery after an earthquake and drastically decreased the social and economic losses.
Materials to Be Used in Future Magnetic Confinement Fusion Reactors: A Review
Authors: Alba René , Iglesias Roberto , Cerdeira María Ángeles
Published: September 2022

This paper presents the roadmap of the main materials to be used for ITER and DEMO class reactors as well as an overview of the most relevant innovations that have been made in recent years. The main idea in the EUROfusion development program for the FW (first wall) is the use of low-activation materials. Thus far, several candidates have been proposed: RAFM and ODS steels, SiC/SiC ceramic composites and vanadium alloys. In turn, the most relevant diagnostic systems and PFMs (plasma-facing materials) will be described, all accompanied by the corresponding justification for the selection of the materials as well as their main characteristics. Finally, an outlook will be provided on future material development activities to be carried out during the next phase of the conceptual design for DEMO, which is highly dependent on the success of the IFMIF-DONES facility, whose design, operation and objectives are also described in this paper.
Influence of Hydrogen on the Fracture Resistance of Pre-Strained Steam Generator Steel 22K
Authors: Dutkiewicz Maciej , Hembara Oksana , Ivanytskyi Yaroslav , Hvozdiuk Mykola , Chepil Olha , Hrynenko Mykhailo , Hembara Nazar
Published: September 2022

In the paper, experimental studies of the hydrogen and pre-strained effect on fracture resistance of steam generator steel 22K were carried out. Special cylindrical samples were loaded up to fracture under a uniaxial tensile test with different pre-strained degrees and hydrogen charged times of the material. Stress-strain curves «Si–ei» were plotted. The true strain «ei» in the local volume was determined using the method of optical-digital image correlation (ODIC). The results showed that the hydrogen influence is practically absent in the elastic area of strain. The fracture energy of steel 22K decreases under the hydrogen influence and pre-strain in all investigated cases. It is shown that during six months of air exposure, with the 0% pre-strained samples release almost all hydrogen. In pre-strained samples, the hydrogen concentration decreased by 1–3% compared to the initial values. This indicates that they have trapped hydrogen that cannot escape on its own. Hydrogen embrittlement (HE) indexes for 0% pre-strained samples at different levels of hydrogen-charging calculated by the strain and energy approaches are equal to each other. There is a difference in the values of the HE index depending on the hydrogen-charge time for pre-strained samples. This indicates that both strain and strength characteristics of the material, which are integrally taken into account in the energy approach, are sensitive to HE.
Electropolymerization of Metallo-Octaethylporphyrins: A Study to Explore Their Sensing Capabilities
Authors: Nascentes Clésia C. , Aguilar Ivette , Gil-Ramírez Guzmán , Gonzalez-Rodriguez Jose
Published: September 2022

The electropolymerization of metallo-octaethylporphyrins (OEP) containing copper, zinc or nickel metal were performed using cyclic voltammetry at three different potential ranges. The electropolymerized porphyrins were characterized by UV-Vis and Raman spectroscopies and the Soret band (393–445 nm) and Raman bands were used to assess the degree of electropolymerization obtained. The application for an analytical use of the modified electrodes to determine phenobarbital in aqueous solution was evaluated. The electropolymerized CuOEP produced at potentials ranging from 0.0 to 2.2 V was the best performer with a limit of detection (LoD) of 10 mg L−1 (43.07 µM), a linear range of 10–150 mg L−1 (43.07 to 646 µM), an average precision of 4.3% (%RSD) and an average % recovery of 101.34%. These results indicate that the CuOEP-modified electrode is suitable for the analysis of phenobarbital in human samples, as the concentration range varies from 10 to 40 mg L−1 (43.07 to 172.27 µM), typically found in antiepileptic treatments, to those at the toxic level (172–258 µM) or lethal levels (345–650 µM).
A Combination of Dilated Self-Attention Capsule Networks and Bidirectional Long- and Short-Term Memory Networks for Vibration Signal Denoising
Authors: Wang Youming , Cao Gongqing , Han Jiali
Published: September 2022

As scalar neurons of traditional neural networks promote dimension reduction caused by pooling, it is a difficult task to extract the high-dimensional spatial features and long-term correlation of pure signals from the noisy vibration signal. To address the above issues, a vibration signal denoising method based on the combination of a dilated self-attention capsule network and bidirectional long short memory network (DACapsNet–BiLSTM) is proposed to extract high-dimensional spatial features and learn long-term correlations between two adjacent time steps. An improved self-attention module with spatial feature extraction ability was constructed based on the random distribution of noise, which is embedded into the capsule network for the extracted spatial features and denoising. The dilated convolution is integrated into the improved capsule network to expand the receptive field to obtain the spatial features of the vibration signal. The output of the capsule network was used as the input of the bidirectional long-term and short-term memory network to obtain the timing characteristics of the vibration signal. Numerical experiments demonstrated that DACapsNet–BiLSTM performs better than other signal denoising methods, in terms of signal-to-noise ratio, mean square error, and mean absolute error metrics.
Design of Space Efficient Electric Vehicle Charging Infrastructure Integration Impact on Power Grid Network
Authors: Chavhan Suresh , Zeebaree Subhi R. M. , Alkhayyat Ahmed , Kumar Sachin
Published: September 2022

With an ever-increasing number of electric vehicles (EVs) on the roads, there is a high demand for EV charging infrastructure. The present charging infrastructure in the market requires a lot of space and sometimes leads to traffic congestion, increasing the risk of accidents and obstruction of emergency vehicles. As the current infrastructure requires ample space, the cost of setting up this charging infrastructure becomes very high in metropolitan cities. In addition, there are a lot of adverse effects on the power grid due to the integration of EVs. This paper discusses a space-efficient charging infrastructure and multi-agent system-based power grid balance to overcome these issues. The proposed multi-level EV charging station can save a lot of space and reduce traffic congestion as more vehicles can be accommodated in the space. Depending on the size, capacity, and type of multi-level vehicle charging system, it can serve as a reliable charging solution at sites with medium and high daily footfall. We integrated the EV charging station with IEEE 33 bus test system and analyzed the grid and charging stations. The proposed scheme is exhaustively tested by simulation in a discrete-time event simulator in MATLAB and analyzed with varying EV arrival rates, time periods, etc.
A Two-Domain MATLAB Implementation for Efficient Computation of the Voigt/Complex Error Function
Authors: Abrarov Sanjar M. , Siddiqui Rehan , Jagpal Rajinder K. , Quine Brendan M.
Published: September 2022

In this work we develop a new algorithm for the efficient computation of the Voigt/complex error function. In particular, in this approach we propose a two-domain scheme where the number of the interpolation grid-points is dependent on the input parameter y. The error analysis we performed shows that the MATLAB implementation meets the requirements for radiative transfer applications involving the HITRAN molecular spectroscopic database. The run-time test shows that this MATLAB implementation provides rapid computation, especially at smaller ranges of the parameter x.
Splitting Methods for Semi-Classical Hamiltonian Dynamics of Charge Transfer in Nonlinear Lattices
Authors: Bajārs Jānis , Archilla Juan F. R.
Published: September 2022

We propose two classes of symplecticity-preserving symmetric splitting methods for semi-classical Hamiltonian dynamics of charge transfer by intrinsic localized modes in nonlinear crystal lattice models. We consider, without loss of generality, one-dimensional crystal lattice models described by classical Hamiltonian dynamics, whereas the charge (electron or hole) is modeled as a quantum particle within the tight-binding approximation. Canonical Hamiltonian equations for coupled lattice-charge dynamics are derived, and a linear analysis of linearized equations with the derivation of the dispersion relations is performed. Structure-preserving splitting methods are constructed by splitting the total Hamiltonian into the sum of Hamiltonians, for which the individual dynamics can be solved exactly. Symmetric methods are obtained with the Strang splitting of exact, symplectic flow maps leading to explicit second-order numerical integrators. Splitting methods that are symplectic and conserve exactly the charge probability are also proposed. Conveniently, they require only one solution of a linear system of equations per time step. The developed methods are computationally efficient and preserve the structure; therefore, they provide new means for qualitative numerical analysis and long-time simulations for charge transfer by nonlinear lattice excitations. The properties of the developed methods are explored and demonstrated numerically considering charge transport by mobile discrete breathers in an example model previously proposed for a layered crystal.
Adaptive Fuzzy Iterative Learning Control for Systems with Saturated Inputs and Unknown Control Directions
Authors: Xu Qing-Yuan , He Wan-Ying , Zheng Chuang-Tao , Xu Peng , Wei Yun-Shan , Wan Kai
Published: September 2022

An adaptive fuzzy iterative learning control (ILC) algorithm is designed for the iterative variable reference trajectory problem of nonlinear discrete-time systems with input saturations and unknown control directions. Firstly, an adaptive fuzzy iterative learning controller is constructed by combining with the fuzzy logic system (FLS), which can compensate the loss caused by input saturation. Then, the discrete Nussbaum gain technique is adopted along the iteration axis, which can be embedded to the learning control method to identify the control direction of the system. Finally, based on the nonincreasing Lyapunov-like function, it is proven that the adaptive iterative learning controller can converge asymptotically when the number of iterations tends to infinity, and the system signals always remain bounded in the learning process. A simulation example verifies the feasibility and effectiveness of the learning control method.
Integrating Radiosensitivity Gene Signature Improves Glioma Outcome and Radiotherapy Response Prediction
Authors: Wu Shan , Xu Jing , Li Guang , Jin Xi
Published: September 2022

Response to radiotherapy (RT) in gliomas varies widely between patients. It is necessary to identify glioma-associated radiosensitivity gene signatures for clinically stratifying patients who will benefit from adjuvant radiotherapy after glioma surgery. Methods: Chinese Glioma Genome Atlas (CGGA) and the Cancer Genome Atlas (TCGA) glioma patient datasets were used to validate the predictive potential of two published biomarkers, the radiosensitivity index (RSI) and 31-gene signature (31-GS). To adjust these markers for the characteristics of glioma, we integrated four new glioma-associated radiosensitivity predictive indexes based on RSI and 31-GS by the Cox analysis and Least Absolute Shrinkage and Selection Operator (LASSO) regression analysis. A receiver operating characteristic (ROC) curve, integrated discrimination improvement (IDI), and net reclassification improvement (NRI) were used to compare the radiosensitivity predictive ability of these six gene signatures. Subgroup analysis was used to evaluate the discriminative capacity of those gene signatures in identifying radiosensitive patients, and a nomogram was built to improve the histological grading system. Gene Ontology (GO) analysis and Gene Set Enrichment Analysis (GSEA) were used to explore related biological processes. Results: We validated and compared the predictive potential of two published predictive indexes. The AUC area of 31-GS was higher than that of RSI. Based on the RSI and 31-GS, we integrated four new glioma-associated radiosensitivity predictive indexes—PI10, PI12, PI31 and PI41. Among them, a 12-gene radiosensitivity predictive index (PI12) showed the most promising predictive performance and discriminative capacity. Examination of a nomogram created from clinical features and PI12 revealed that its predictive capacity was superior to the traditional WHO classification system. (C-index: 0.842 vs. 0.787, p ≤ 2.2 × 10−16) The GO analysis and GSEA showed that tumors with a high PI12 score correlated with various aspects of the malignancy of glioma. Conclusions: The glioma-associated radiosensitivity gene signature PI12 is a promising radiosensitivity predictive biomarker for guiding effective personalized radiotherapy for gliomas.
Differential Metabolism of Glycerol Based on Oral versus Intravenous Administration in Humans
Authors: Shah Ankit , Wang Yujue , Wondisford Fredric E.
Published: September 2022

Glycerol can be metabolized to glucose via gluconeogenesis or lactate via glycolysis. It is unknown if glycerol is metabolized similarly in the portal and systemic circulations in humans. Eight metabolically healthy overnight-fasted individuals received equimolar amounts of 13C3-glycerol orally and intravenously on two separate occasions with serial blood draws over four hours. Serum samples underwent liquid chromatography–mass spectrometry analysis. Oral 13C3-glycerol administration led to higher average serum glucose enrichment than intravenous administration (5.02 ± 1.43 versus 4.07 ± 0.79%, p = 0.009). In contrast, intravenous 13C3-glycerol administration yielded higher average serum lactate enrichment than oral administration (5.67 ± 0.80 versus 4.85 ± 1.30%, p = 0.032). Peak serum glucose enrichment was also higher with oral administration (9.37 ± 2.93 versus 7.12 ± 1.28%, p = 0.010). Glycerol metabolism across the portal and systemic circulations is not congruent. Orally administered labeled glycerol led to greater labeled glucose production, while intravenously administration yielded greater lactate production. These data support direct glycerol to lactate conversion in humans.
Clinical and Metabolic Characteristics of Hyperuricemia with Risk of Liver Fibrosis: A Cross-Sectional Study
Authors: Wang Chun-Yi , Kao Hsiang-Han , Lai Kuan-Yu , Lin Ching-Chun , Lin Wen-Yuan , Liu Chiu-Shong , Chen Tsung-Po
Published: September 2022

The role of serum uric acid (SUA) in the role of advanced fibrosis is not fully explored. The study assesses the risk of advanced fibrosis according to SUA in an Asian population with a total of 3612 subjects enrolled in one health management center between 2006 and 2008. The fibrosis-4 score was used for the prediction of the high risk of advanced fibrosis. SUA scores higher than 7.6 mg/dL in men and 6.6 mg/dL in women were defined as hyperuricemia. A proportional odds model was used to assess cumulative risks of advanced fibrosis. The prevalence of high risk of advanced fibrosis was 2.5% in the hyperuricemia group and 0.6% in the normal SUA group (p < 0.001). After adjustment for confounding factors, the odds ratios (OR) for more severe advanced fibrosis were 1.37 (95% confidence interval [CI]: 1.07–1.78) in the hyperuricemia group. Hyperuricemia only increased the risk of advanced fibrosis in the non-T2DM group (OR, 1.29; 95% CI, 1.04 to 1.74) instead of T2DM group (OR, 1.85; 95% CI, 0.97 to 3.53). SUA is a risk factor for a higher risk of advanced fibrosis, with the disease likely progressing from a steatotic to a fibrotic picture. The focus should be more emphasized in non-T2DM groups.
Co-Encapsulation of Paclitaxel and JQ1 in Zein Nanoparticles as Potential Innovative Nanomedicine
Authors: Celano Marilena , Gagliardi Agnese , Maggisano Valentina , Ambrosio Nicola , Bulotta Stefania , Fresta Massimo , Russo Diego , Cosco Donato
Published: September 2022

The manuscript describes the development of zein nanoparticles containing paclitaxel (PTX) and the bromo-and extra-terminal domain inhibitor (S)-tertbutyl2-(4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno(3,2-f)(1,2,4)triazolo(4,3-a)(1,4)diazepin-6-yl)acetate (JQ1) together with their cytotoxicity on triple-negative breast cancer cells. The rationale of this association is that of exploiting different types of cancer cells as targets in order to obtain increased pharmacological activity with respect to that exerted by the single agents. Zein, a protein found in the endosperm of corn, was used as a biomaterial to obtain multidrug carriers characterized by mean sizes of ˂200 nm, a low polydispersity index (0.1–0.2) and a negative surface charge. An entrapment efficiency of ~35% of both the drugs was obtained when 0.3 mg/mL of the active compounds were used during the nanoprecipitation procedure. No adverse phenomena such as sedimentation, macro-aggregation or flocculation occurred when the nanosystems were heated to 37 °C. The multidrug nanoformulation demonstrated significant in vitro cytototoxic activity against MDA-MB-157 and MDA-MB-231 cancer cells by MTT-test and adhesion assay which was stronger than that of the compounds encapsulated as single agents. The results evidence the potential application of zein nanoparticles containing PTX and JQ1 as a novel nanomedicine.
Output-Only Time-Varying Modal Parameter Identification Method Based on the TARMAX Model for the Milling of a Thin-Walled Workpiece
Authors: Ma Junjin , Yan Xinhong , Li Yunfei , Li Haoming , Li Yujie , Pang Xiaoyan
Published: September 2022

The process parameters chosen for high-performance machining in the milling of a thin-walled workpiece are determined by a stability prediction model, which needs accurate modal parameters of the machining system. However, the in-process modal parameters are different from the offline modal parameters and are difficult to precisely obtain due to material removal. To address this problem, an accurate time-dependent autoregressive moving average with an exogenous input (TARMAX) method is proposed for the identification of the modal parameters in the milling of a thin-walled workpiece. In this process, a TARMAX model considering external force excitation is constructed to characterize the actual condition in the milling of a thin-walled workpiece. Then, recursive method and sliding window recursive method are used to identify TARMAX model parameters under time-varying cutting conditions. Subsequently, a three-degree of freedom (3-DOF) time-varying structure numerical model under theoretical milling forces and white-noise excitation is established, and the computational results show that the predicted natural frequencies using the proposed method are in close agreement with the simulated values. Finally, several experiments are designed and carried out to validate the effectiveness of the proposed method. The experimental results show that the predicted accuracy of the proposed method using actual cutting forces is 95.68%. Good agreement has been drawn in the numerical simulation and machining experiments. Our further research objectives will focus on the prediction of the damping ratios, modal stiffness, and modal mass.
The Combined Cultivation of Feruloyl Esterase-Producing Strains with CMCase and Xylanase-Producing Strains Increases the Release of Ferulic Acid
Authors: Zhang Yao , Jiang Zhilin , Li Yunran , Feng Zhiping , Zhang Xian , Zhou Ruiping , Liu Chao , Yang Lijuan
Published: September 2022

Feruloyl esterase (FAE)-producing micro-organisms to obtain ferulic acid (FA) from natural substrates have good industrial prospects, and the synergistic effect of multiple bacteria can better improve the yield of FA. In this study, on the premise of the synergistic effect of FAE, hemicellulose, and cellulase, the key strain Klebsiella oxytoca Z28 with FAE was combined with CMCase and Xylanase-producing strains to produce FA. The combination of strains with higher FA production are Klebsiella oxytoca Z28, Klebsiella pneumoniae JZE, Bacillus velezensis G1, and their FA production can reach 109.67 μg/g, which is 15% higher than that of single bacteria. To explore the effects of temperature, Ph, inoculum amount, distillers grains concentration and fermentation time on the FAE activity of the combination of strains in the fermentation process, and determined that temperature, Ph, and fermentation time were the main influencing factors and optimized through orthogonal design. The optimized fermentation conditions are 34 °C, Ph 8.0, and fermentation days for 6 days, the FAE activity can reach 270.78 U/L, and the FA yield of the combined strain is 324.50 μg/g, which is 200% higher than that of single-strain fermentation.
THM Response in the Near Field of an HLW Disposal Tunnel in the Callovo-Oxfordian Clay Host Rock Caused by the Imposed Heat Flux at Different Water Drainage Conditions
Authors: Narkuniene Asta , Poskas Gintautas , Justinavicius Darius , Kilda Raimondas
Published: September 2022

Heat load from high-level radioactive waste (HLW) packages will result in elevated temperatures around the disposal tunnel. Differences in thermal expansion between rock and water will induce the redistribution of stresses. The assessment of the thermo-hydromechanical (THM) regime is necessary to evaluate the potential for fracture development. For this purpose, it is important to evaluate the nature and extent of induced strains, and their impact on rock permeability, which, subsequently, is important for radionuclide transport. This paper presents the modeling activities of the Lithuanian Energy Institute performed in the framework of the European joint program EURAD and the analysis of the influence of temperature on clay-based material behavior. Within this study, different stress conditions and material properties (isotropic, anisotropic) were analyzed with a thermo-poroelastic material model for the Callovo-Oxfordian clay host rock in the 100 m × 100 m domain. The heat load on the clay rock comes from a tunnel with a radius of 1.25 m. The overall THM response of the clay host rock system to the heat load is performed with the COMSOL Multiphysics (Burlington, MA, USA) software. The THM response near the HLW disposal tunnel was analyzed in terms of temperature, pore pressure, displacements, and stresses, and the results are presented in this work. Besides the impact of anisotropy, the effect of hydraulic conditions at the tunnel boundary was also analyzed. The modeling results revealed that anisotropy in stress and properties had an impact on the hydro-mechanical response of the material even during excavation and waiting phases. The analysis also showed that the water drainage condition on the tunnel boundary had no effect on the thermal state around the tunnel, but it had a significant impact on the hydro-mechanical response.
Design, Synthesis, and Biological Evaluation of Novel Dihydropyridine and Pyridine Analogs as Potent Human Tissue Nonspecific Alkaline Phosphatase Inhibitors with Anticancer Activity: ROS and DNA Damage-Induced Apoptosis
Authors: Khan Nazeer Ahmad , Rashid Faisal , Jadoon Muhammad Siraj Khan , Jalil Saquib , Khan Zulfiqar Ali , Orfali Raha , Perveen Shagufta , Al-Taweel Areej , Iqbal Jamshed , Shahzad Sohail Anjum
Published: September 2022

Small molecules with nitrogen-containing scaffolds have gained much attention due to their biological importance in the development of new anticancer agents. The present paper reports the synthesis of a library of new dihydropyridine and pyridine analogs with diverse pharmacophores. All compounds were tested against the human tissue nonspecific alkaline phosphatase (h-TNAP) enzyme. Most of the compounds showed excellent enzyme inhibition against h-TNAP, having IC50 values ranging from 0.49 ± 0.025 to 8.8 ± 0.53 µM, which is multi-fold higher than that of the standard inhibitor (levamisole = 22.65 ± 1.60 µM) of the h-TNAP enzyme. Furthermore, an MTT assay was carried out to evaluate cytotoxicity against the HeLa and MCF-7 cancer cell lines. Among the analogs, the most potent dihydropyridine-based compound 4d was selected to investigate pro-apoptotic behavior. The further analysis demonstrated that compound 4d played a significant role in inducing apoptosis through multiple mechanisms, including overproduction of reactive oxygen species, mitochondrial dysfunction, DNA damaging, and arrest of the cell cycle at the G1 phase by inhibiting CDK4/6. The apoptosis-inducing effect of compound 4d was studied through staining agents, microscopic, and flow cytometry techniques. Detailed structure–activity relationship (SAR) and molecular docking studies were carried out to identify the core structural features responsible for inhibiting the enzymatic activity of the h-TNAP enzyme. Moreover, fluorescence emission studies corroborated the binding interaction of compound 4d with DNA through a fluorescence titration experiment.
Akebia Saponin D Inhibits the Inflammatory Reaction by Inhibiting the IL-6-STAT3-DNMT3b Axis and Activating the Nrf2 Pathway
Authors: Luo Jin-Fang , Zhou Hua , Lio Chon-Kit
Published: September 2022

Akebia saponin D (ASD) is derived from the Dipsacus asper Wall. ex Henry, which is a traditional Chinese medicine commonly used to treat rheumatic arthritis (RA). However, the in-depth mechanism of the anti-inflammatory effect of ASD is still unclear. This study aimed to preliminarily explore the anti-inflammatory effect of ASD and the underlying mechanisms from the perspective of DNA methylation and inflammation-related pathways. We found that ASD significantly reduced the production of multiple inflammatory mediators, including nitric oxide (NO) and prostaglandin E2 (PGE2), in LPS-induced RAW264.7 cells. The expression of DNA methyltransferase (DNMT) 3b and inducible nitric oxide synthase (iNOS) was also obviously inhibited by the ASD treatment. The protein and mRNA levels of interleukin-6 (IL-6) and tumor necrosis factor-α (TNF-α) were also significantly inhibited by ASD. ASD inhibited the macrophage M1 phenotype, inhibited the high level of DNMT3b, and downregulated the signal transducer and activator of the transcription 3 (STAT3) pathway to exert its anti-inflammatory activity. Furthermore, DNMT3b siRNA and Nrf2 siRNA significantly promoted the anti-inflammatory effect of ASD. Our study demonstrates for the first time that ASD inhibits the IL-6-STAT3-DNMT3b axis and activates the nuclear factor-E2-related factor 2 (Nrf2) signaling pathway to achieve its inhibitory effect on inflammatory reactions.
Marker-Independent Food Identification Enabled by Combing Machine Learning Algorithms with Comprehensive GC × GC/TOF-MS
Authors: Li Bei , Liu Miao , Lin Feng , Tai Cui , Xiong Yanfei , Ao Ling , Liu Yumin , Lin Zhixin , Tao Fei , Xu Ping
Published: September 2022

Reliable methods are always greatly desired for the practice of food inspection. Currently, most food inspection techniques are mainly dependent on the identification of special components, which neglect the combination effects of different components and often lead to biased results. By using Chinese liquors as an example, we developed a new food identification method based on the combination of machine learning with GC × GC/TOF-MS. The sample preparation methods SPME and LLE were compared and optimized for producing repeatable and high-quality data. Then, two machine learning algorithms were tried, and the support vector machine (SVM) algorithm was finally chosen for its better performance. It is shown that the method performs well in identifying both the geographical origins and flavor types of Chinese liquors, with high accuracies of 91.86% and 97.67%, respectively. It is also reasonable to propose that combining machine learning with advanced chromatography could be used for other foods with complex components.
An Ultrastable Porous Polyhedral Oligomeric Silsesquioxane/Tetraphenylthiophene Hybrid as a High-Performance Electrode for Supercapacitors
Authors: Ejaz Mohsin , Mohamed Mohamed Gamal , Sharma Santosh U. , Lee Jyh-Tsung , Huang Chih-Feng , Chen Tao , Kuo Shiao-Wei
Published: September 2022

In this study, we synthesized three hybrid microporous polymers through Heck couplings of octavinylsilsesquioxane (OVS) with 2,5-bis(4-bromophenyl)-1,3,4-oxadiazole (OXD-Br2), tetrabromothiophene (Th-Br4), and 2,5-bis(4-bromophenyl)-3,4-diphenylthiophene (TPTh-Br2), obtaining the porous organic–inorganic polymers (POIPs) POSS-OXD, POSS-Th, and POSS-TPTh, respectively. Fourier transform infrared spectroscopy and solid state 13C and 29Si NMR spectroscopy confirmed their chemical structures. Thermogravimetric analysis revealed that, among these three systems, the POSS-Th POIP possessed the highest thermal stability (T5: 586 °C; T10: 785 °C; char yield: 90 wt%), presumably because of a strongly crosslinked network formed between its OVS and Th moieties. Furthermore, the specific capacity of the POSS-TPTh POIP (354 F g−1) at 0.5 A g−1 was higher than those of the POSS-Th (213 F g−1) and POSS-OXD (119 F g−1) POIPs. We attribute the superior electrochemical properties of the POSS-TPTh POIP to its high surface area and the presence of electron-rich phenyl groups within its structure.
Thermodynamic Properties of Crystalline Cellulose Allomorphs Studied with Dispersion-Corrected Density Functional Methods
Authors: Srivastava Divya , Ahopelto Jouni , Karttunen Antti J.
Published: September 2022

The phonon properties and thermodynamics of four crystalline cellulose allomorphs, Iα, Iβ, II, and III1, have been investigated using dispersion-corrected density functional theory (DFT). In line with experimental findings, the free energy differences between the studied cellulose allomorphs are small, less than 1 kJ/mol per atom. The calculated specific heat at constant volume (Cv) has been compared with the available experimental data in the temperature range 10–300 K. Quasiharmonic approximation has been employed to study thermodynamics and specific heat at constant pressure (Cp). For the studied temperature range of 10–400 K, the specific heat of all cellulose allomorphs shows very similar behavior. The calculated and experimental specific heat agree well at low temperatures below 100 K, but the deviation between theory and experiment increases with temperature. This may be due to increasing phonon anharmonicity as the temperature increases.
Density Functional Method Study on the Cooperativity of Intermolecular H-bonding and π-π+ Stacking Interactions in Thymine-[Cnmim]Br (n = 2, 4, 6, 8, 10) Microhydrates
Authors: Wang Yanni , Dai Chaowu , Huang Wei , Ni Tingting , Cao Jianping , Pang Jiangmei , Wei Huining , Wang Chaojie
Published: September 2022

The exploration of the ionic liquids’ mechanism of action on nucleobase’s structure and properties is still limited. In this work, the binding model of the 1-alkyl-3-methylimidazolium bromide ([Cnmim]Br, n = 2, 4, 6, 8, 10) ionic liquids to the thymine (T) was studied in a water environment (PCM) and a microhydrated surroundings (PCM + wH2O). Geometries of the mono-, di-, tri-, and tetra-ionic thymine (T-wH2O-y[Cnmim]+-xBr−, w = 5~1 and x + y = 0~4) complexes were optimized at the M06-2X/6-311++G(2d, p) level. The IR and UV-Vis spectra, QTAIM, and NBO analysis for the most stable T-4H2O-Br−-1, T-3H2O-[Cnmim]+-Br−-1, T-2H2O-[Cnmim]+-2Br−-1, and T-1H2O-2[Cnmim]+-2Br−-1 hydrates were presented in great detail. The results show that the order of the arrangement stability of thymine with the cations (T-[Cnmim]+) by PCM is stacking > perpendicular > coplanar, and with the anion (T-Br−) is front > top. The stability order for the different microhydrates is following T-5H2O-1 < T-4H2O-Br−-1 < T-3H2O-[Cnmim]+-Br−-1 < T-2H2O-[Cnmim]+-2Br−-1 < T-1H2O-2[Cnmim]+-2Br−-1. A good linear relationship between binding EB values and the increasing number (x + y) of ions has been found, which indicates that the cooperativity of interactions for the H-bonding and π-π+ stacking is varying incrementally in the growing ionic clusters. The stacking model between thymine and [Cnmim]+ cations is accompanied by weaker hydrogen bonds which are always much less favorable than those in T-xBr− complexes; the same trend holds when the clusters in size grow and the length of alkyl chains in the imidazolium cations increase. QTAIM and NBO analytical methods support the existence of mutually reinforcing hydrogen bonds and π-π cooperativity in the systems.
Glycosyl Formates: Glycosylations with Neighboring-Group Participation
Authors: Yang Liang , Pedersen Christian Marcus
Published: September 2022

Protected 2-O-benzyolated glycosyl formates were synthesized in one-step from the corresponding orthoester using formic acid as the sole reagent. Glucopyranosyl, mannopyranosyl and galactopyranosyl donors were synthesized and their glycosylation properties studied using model glycosyl acceptors of varied steric bulk and reactivity. Bismuth triflate was the preferred catalyst and KPF6 was used as an additive. The 1,2-trans-selectivities resulting from neighboring-group participation were excellent and the glycosylations were generally high-yielding.
Electric Cell-Substrate Impedance Sensing (ECIS) as a Convenient Tool to Assess the Potential of Low Molecular Fraction Derived from Medicinal Fungus Cerrena unicolor in Action on L929 and CT-26 Cell Lines
Authors: Prendecka-Wróbel Monika , Pigoń-Zając Dominika , Jaszek Magdalena , Matuszewska Anna , Stefaniuk Dawid , Opielak Grzegorz , Piotrowska Katarzyna , Rahnama-Hezavah Mansur , Małecka-Massalska Teresa
Published: September 2022

The increase in the incidence of cancer has contributed to the search for new therapeutic methods. In recent years, the use of preparations of natural origin from medical fungi has increased. One such active substance is the extracellular, low molecular active fraction obtained from the medicinal fungus Cerrena unicolor. This study aimed to monitor the pharmacokinetics of different concentrations of substances isolated from the medicinal fungus Cerrena unicolor (ex-LMS) using the ECIS technique. In the study, mouse L929 fibroblasts and colon cancer CT26 cell lines were treated with different concentrations of the active fractions obtained from Cerrena unicolor: C1 = 2.285 (μg/mL); C2 = 22.85 (μg/mL); and C3 = 228.5 (μg/mL). This study demonstrated that the tested preparation from Cerrena unicolor had no considerable effect on the resistance, capacitance, and impedance of L929 fibroblast cells, which was an indicator of no significant effect on its physiological processes. At the same time, those parameters exhibited a decrease in colon cancer cell viability. Following our previous and current studies on Cerrena unicolor, ex-LMS extracts can be safely used in anticancer therapy or chemoprevention with no significant harmful effects on normal cells.
Experimental and Quantum Chemical Investigations on the Anticorrosion Efficiency of a Nicotinehydrazide Derivative for Mild Steel in HCl
Authors: Betti Nadia , Al-Amiery Ahmed A. , Al-Azzawi Waleed Khalid
Published: September 2022

A corrosion inhibitor namely N′-(4-hydroxy-3-methoxybenzylidene) nicotinohydrazide was synthesized and the inhibition efficiency of the investigated inhibitor toward the mild steel corrosion in 1 M HCl was studied. The anticorrosion effect has been investigated by weight loss (WL) techniques and electrochemical analysis includes potentiodynamic polarization (PDP) studies and electrochemical impedance spectroscopy (EIS). The current investigation has demonstrated that the tested inhibitor is suitable in corrosive environment and the inhibitive efficacy up to 97% in 1 M HCl. PDP measurements showed that the nicotinohydrazide is a mixed type inhibitor. EIS measurements showed that an increase in the inhibitory concentration leads to an increase in the charge transfer resistance (Rct) and a decrease in the double-layer capacitance (Cdl). Experimental results for the inhibitory performance of WL methods and electrochemical techniques (PDP and EIS) are in good agreement. The tested inhibitor molecules adsorbed on the surface of mild steel in a hydrochloric acid solution followed Langmuir’s isothermal adsorption. Quantum chemical parameters based on density function theory (DFT) techniques were conducted on oxygen/nitrogen-bearing heterocyclic molecule employed as a corrosion inhibitor for mild steel in HCl to evaluate the correlation between the inhibitor structure and inhibitory performance. The parameters including the energy gap (ΔE), dipole moment (μ), electronegativity (χ), electron affinity (A), global hardness (η), softness (σ), ionization potential (I), the fraction of electrons transferred (ΔN), the highest occupied molecular orbital energy (EHOMO), and the lowest unoccupied molecular orbital energy (ELUMO) were also calculated and were in good agreement with the experimental results.