bluuebunny/crossref_metadata_2025_split huggingface dataset:
Lubricant hydrogenation over a functionalized clay‐based Pd catalyst: A combined computational and experimental study
Authors: Asadi Zahra , Sadjadi Samahe , Nekoomanesh‐Haghighi Mehdi , Posada‐Pérez Sergio , Solà Miquel , Bahri‐Laleh Naeimeh , Poater Albert 
Published: August 2022

In the world of chemical catalysis and with the importance of being especially in the petrochemical industry, hydrogenation reactions play a central role. Within this framework, the hydrogenation of polyalphaolefins (PAOs) is receiving increasing attention. In this work, for the sake of efficiency and to furnish an efficient support for the immobilization of Pd nanoparticles, a new catalyst containing the 1,3‐diaminopropane (DAP) diamine for the decoration of the halloysite (HNT) outer surface is used. The resulting catalytic system exhibited high activity in the hydrogenation of PAOs and high catalyst recyclability since it could be used for several reaction runs, with no appreciable loss of the catalytic activity and Pd leaching. In addition, the nature of the heterogeneous catalysis was demonstrated by a hot filtration test. Density functional theory (DFT) calculations not only unveil the reaction mechanism, in which the rate determining step was determined mechanistically, but also confirm the best location of the palladium nanoparticles, placed between the diamino ligands in the halloysite surface. Furthermore, the computational simulations rationalize why experimentally the catalytic process requires hydrogen pressure of 7 bar and temperature of 130°C to reach high yield.
Synthesis and evaluation of carbamate derivatives as fatty acid amide hydrolase and monoacylglycerol lipase inhibitors
Authors: Jaiswal Shivani , Gupta Garima , Ayyannan Senthil R. 
Published: August 2022

AbstractFatty acid amide hydrolase (FAAH) and monoacylglycerol lipase (MAGL) are the primary catabolic enzymes for endocannabinoids, anandamide (AEA), and 2‐arachidonoyl glycerol. Numerous studies have shown that FAAH and MAGL play an important role in modulating various central nervous system activities; hence, the development of small molecule FAAH/MAGL inhibitors is an active area of research. Several small molecules possessing the carbamate scaffold are documented as potential FAAH/MAGL inhibitors. Here, we designed and synthesized a series of open chain and cyclic carbamates and evaluated their dual FAAH–MAGL inhibition properties. Phenyl [4‐(piperidin‐1‐ylmethyl)phenyl]carbamate (2e) emerged as the most potent MAGL inhibitor (IC50 = 19 nM), benzyl (1H‐benzo[d]imidazol‐2‐yl)carbamate (3h) was the most potent FAAH inhibitor (IC50 = 55 nM), and phenyl (6‐fluorobenzo[d]thiazol‐2‐yl)carbamate (2i) egressed as a nonselective dual FAAH–MAGL inhibitor (FAAH: 82 nM, MAGL: 72 nM). The enzyme kinetics experiments revealed that the compounds inhibit FAAH/MAGL in a covalent‐reversible manner, with a mixed binding mode of action. Moreover, the lead compounds were found suitable for blood–brain permeation in the parallel artificial membrane permeation assay. Furthermore, docking simulation experiments suggested that the potency of the lead compounds was governed by hydrogen bonds and hydrophobic interactions with the enzyme active sites. In silico drug‐likeness and ADMETox prediction studies provided useful information on the compounds' oral absorption, metabolism, and toxicity profiles. In summary, this study afforded potent multifunctional carbamates with appreciable pharmacokinetic profiles meriting further investigation.
Novel approaches of erythrosine B as a food dye‐derived spectroscopic probe for assessing trospium chloride in raw material and dosage form
Authors: Yosrey Eman , Elmansi Heba , Sheribah Zeinab A. , Metwally Mohammed El‐Sayed 
Published: August 2022

AbstractTwo facile spectroscopic methodologies were designed for estimating trospium chloride (TPM) in raw material and tablets with high operational reliability and selectivity. The methods were based on using erythrosine B (EB) as a spectroscopic tool for ion‐pair complex formation with the drug. In a mild acidic medium of Britton Robinson buffer (pH 4.0), the ionized hydroxyl group in the reagent interacted with the ionized amine in the studied drug. Method I was based on the spectrophotometric measuring of the absorbance of the reaction product at 557 nm. Method II was based on spectrofluorimetric measurement of the quenching effect of TPM on the inherent fluorescence of EB at 550 nm (λex. = 528 nm). The two methods showed linearity through ranges 1.0–10.0 and 0.5–10.0 μg/ml for Methods I and II, respectively. The suggested methods were exploited for analyzing TPM in Trospamexin® tablets and showed good applicability. The designed systems were validated as per International Conference on Harmonization guidelines. Experimental conditions were modulated to obtain the best sensitivities. The quenching mechanism was investigated and the quenching constant was computed relying on the Stern–Volmer equation. Environmental impact was appraised using novel metric green tools, GABI, and AGREE. The suggested systems excelled over other reported methods in terms of greenness, sensitivity, and cost–effectiveness.
Second‐line treatment options in advanced thymic carcinoma after failure of platinum‐based chemotherapy: A multicenter retrospective study
Authors: Wang Yang , Zhang Xuanye , Tian Dan , Han Sen , Zhang Jie , Nie Jun , Dai Ling , Hu Weiheng , Chen Xiaoling , Ma Xiangjuan , Tian Guangming , Wu Di , Zhang Ziran , Long Jieran , Fang Jian 
Published: August 2022

AbstractBackgroundCurrently there is no standard therapy recommended for second‐line treatment for thymic carcinoma. Our study compared multidrug chemotherapy, single‐agent chemotherapy, and PD‐1 inhibitors in patients diagnosed with advanced thymic carcinoma who had previous platinum‐based chemotherapy at the clinic.MethodsThe study included patients with thymic carcinoma who failed first‐line platinum‐based chemotherapy. Kaplan–Meier methods were applied in the study for estimating the progression‐free survival (PFS) and overall survival (OS) curves. Pearson chi‐square or Fisher's exact chi‐square test was adopted to make comparisons of the objective response rate (ORR) between treatment groups. Cox regression was used for the multivariate analyses in PFS and OS.ResultsAmong the 92 patients enrolled, multidrug chemotherapy was used in 51 (55.4%) patients for second‐line therapy. Thirty‐six patients (35.9%) received single‐agent chemotherapy, and eight patients (8.7%) underwent PD‐1 inhibitors. The multidrug chemotherapy group showed better efficacy than the other two groups, with an ORR of 35.3% (p = 0.006). The median PFS of multidrug chemotherapy, single‐agent chemotherapy and PD‐1 inhibitors were 5.0 months, 3.0 months, and 4.0 months, respectively (p = 0.008). Patients in the multidrug chemotherapy group also showed an advantage in OS in comparison with the other two treatment groups (p = 0.045), with a median OS of 30.4 months. Multivariate analysis showed that second‐line treatment was independent factor for both PFS (p = 0.035) and OS (p = 0.037). Grade 3–4 AEs were mostly detected in patients receiving multidrug chemotherapy and were primarily hematologic. Treatment‐related mortality was not found in any of the groups.ConclusionsMultidrug chemotherapy had a trend toward a more positive response rate and outcomes in longer survival time than single‐agent chemotherapy and PD‐1 inhibitors. Multidrug chemotherapy is a choice worth considering for second‐line therapy in patients with thymic carcinoma if tolerable.
The long noncoding RNA HOXA11‐AS promotes lung adenocarcinoma proliferation and glycolysis via the microRNA‐148b‐3p/PKM2 axis
Authors: Chen Wenkun , Li Xuena , Du Bulin , Cui Yan , Ma Yu , Li Yaming 
Published: August 2022

AbstractBackgroundLung cancer is the most common malignancy in the world and a growing number of researches have focused on its metabolic characteristics. Studies have shown that the long non‐coding RNA (lncRNA) HOXA11‐AS is aberrantly expressed in many tumors. However, the role of HOXA11‐AS in lung adenocarcinoma (LUAD) glycolysis and other energy metabolism pathways has not been characterized.MethodThe mRNA levels of HOXA11‐AS, microRNA‐148b‐3p (miR‐148b‐3p), and pyruvate kinase M2 (PKM2) were detected using qRT‐PCR. The expression levels of proteins were measured using immunohistochemistry and western blot. The CCK‐8, EdU, and colony formation assays were used to assess proliferation. Glycolytic changes were assessed by measuring lactate production, ATP production, and 18F‐FDG uptake. Bioinformatics analysis and dual‐luciferase reporter assays were used to characterize the relationship between HOXA11‐AS, miR‐148b‐3p, and PKM2. Proliferation and glycolytic changes were analyzed in xenograft tumor experiments using Micro‐PET imaging after downregulation of HOXA11‐AS in vivo.ResultsThe expression of HOXA11‐AS was markedly increased in LUAD, and was strongly associated with a poor prognosis. In addition, HOXA11‐AS promoted proliferation and glycolysis in LUAD, and miR‐148b‐3p inhibited proliferation and glycolysis in LUAD. Mechanistically, HOXA11‐AS positively regulated PKM2 expression by binding to miR‐148b‐3p, thereby promoting LUAD proliferation and glycolysis. In addition, HOXA11‐AS inhibited LUAD xenograft growth and glycolysis via upregulation of miR‐148b‐3p expression and downregulation of PKM2 expression in vivo.ConclusionsThese results showed that HOXA11‐AS enhanced LUAD proliferation and glycolysis via the miR‐148b‐3p/PKM2 axis. The findings in this paper expanded our understanding of the molecular mechanisms of LUAD tumorigenesis and glycolysis and showed that HOXA11‐AS could be useful as a diagnostic and prognostic marker for LUAD. 18F‐FDG PET/CT can be used to visually evaluate the therapeutic effect of targeting HOXA11‐AS.
Calcicoptosis Induced by Purple Sweet Potato Anthocyanins through the Nonosmotic Regulation of the NFAT5/S100A4‐S100A9 Pathway in Acute Lymphoblastic Leukemia
Authors: Guo Ling , Jin Yanling , Yang You , Liu Jing , Liu Chunyan , Zeng Yan , Guo Qulian , Liu Wenjun 
Published: August 2022

AbstractPurple sweet potato is considered an abundant, inexpensive, and ideal source of anthocyanins. Purple sweet potato anthocyanins (PSPAs) have been shown to possess high antimutagenicity and antitumor effects due to the abundance of acylated anthocyanins. However, the effect and underlying mechanism of PSPA effects in acute lymphoblastic leukemia (ALL), especially T‐cell acute lymphoblastic leukemia (T‐ALL), remain unclear. In this study, the antileukemic effects of PSPAs and the underlying molecular mechanisms were evaluated by in vitro and in silico assays. PSPAs extracted from ten cultivars were analyzed and quantified. Anthocyanins from Nanzi 018, which showed the best antileukemic effect, were selected to analyze the underlying mechanism. First, the PSPAs potently reduced cell viability and induced apoptosis. Additionally, the PSPAs sharply increased intracellular Ca2+ levels, which resulted in calcium overload in T‐ALL cells. Furthermore, on the basis of bioinformatics analyses, we focused on an osmotically regulated transcription factor, NFAT5. Molecular docking preliminarily indicated that PSPA molecules bound and interacted with the NFAT5 protein. Western blot analyses confirmed that PSPAs elicited calcium overload by nonosmotic regulation of NFAT5/S100A4‐S100A9 pathway activation. Moreover, pretreatment with a NFAT5 inducer confirmed that PSPAs targeted NFAT5 and affected p38/NF‐κB/Bcl‐2/Caspase‐3 axis activation. This study demonstrates that PSPAs exert their antileukemic effects through calcicoptosis induction by targeting NFAT5.
Anthocyanin profile and main antioxidants in pigmented wheat grains and related millstream fractions
Authors: Iannucci Anna , Suriano Serafino , Cancellaro Stefano , Trono Daniela 
Published: August 2022

AbstractBackground and ObjectivesIncreasing evidence has shown the potential for foods made from anthocyanin‐rich cereal grains to reduce the development and progression of many degenerative chronic diseases. Among cereals, only pigmented rice and maize have been used for food production, whereas for blue and purple wheat grains the food industry has been more limited. In light of this, the present study was aimed at characterizing the whole meal, bran, and flour of the blue bread wheat “Sebesta Blue‐2” and the purple durum wheats “T‐1303” and “‘ELS 6304‐56” in relation to their total phenolic content (TPC), total proanthocyanidin content (TPrC), total anthocyanin content (TAC), and total antioxidant activity (TAA) determined spectrophotometrically, and their anthocyanin profile and TAC determined by high‐performance liquid chromatography (HPLC) (TACHPLC).FindingsAmong the milling fractions, the bran showed the highest phytochemical content and antioxidant activity, with values 1.6–8.3‐ and 4.0–9.3‐fold higher than those observed in the whole meal and flour, respectively. Among genotypes, the highest phytochemical content and antioxidant activity were observed in Sebesta Blue‐2, followed by T‐1303 and ELS 6304‐56. The strongest differences among genotypes concerned the TACHPLC, with values that in Sebesta Blue‐2 were 4.8‐ and 14.1‐fold higher than T‐1303 and ELS 6304‐56, respectively. Multivariate analysis highlighted the best profile in terms of phytochemical content and antioxidant activity in the bran of Sebesta Blue‐2 with very high values of TPC, TPrC, glycosylated anthocyanins, and TAA, followed by the bran of T‐1303, with high‐to‐very high values of TPC, TPrC, anthocyanins and TAA, and the whole meal of Sebesta Blue‐2, with high values of glycosylated anthocyanins and intermediate values of TPC, TPrC, and TAA.ConclusionsThe bran of Sebesta Blue‐2 and T‐1303 could be used as an additive in cereal‐based fortified‐functional foods or could be further processed to produce nutraceutical supplements. The whole meal of Sebesta Blue‐2 could be used as starting material for the preparation of baked products rich in health‐promoting compounds.Significance and noveltyThe present study is one of the few studies to report the anthocyanin profile for the milling fractions of pigmented grains and is the first to report the existence of proanthocyanidins in blue and purple wheat grains and their milling fractions.
Beneficial Effects of Low Iron Contents on Cobalt‐Containing Spinel Catalysts in the Gas Phase 2‐Propanol Oxidation
Authors: Dreyer Maik , Hagemann Ulrich , Heidelmann Markus , Budiyanto Eko , Cosanne Nicolas , Ortega Klaus Friedel , Najafishirtari Sharif , Hartmann Nils , Tüysüz Harun , Behrens Malte 
Published: August 2022

AbstractOxidation reactions are highly relevant transformation reactions in the industry. Mixed Co and Fe containing oxides are promising substituents for noble‐metal‐based catalysts due to lower cost and higher thermal stability. Performing oxidation catalysis in the liquid phase is desired to prevent total oxidation. An approach toward liquid phase reactions is water vapor added to the gas stream, which can help to build an experimental bridge between both phases. Here, nanocasted Co3‐xFexO4 spinels are studied in the gas phase oxidation of 2‐propanol as a probe for selective oxidation without and with the addition of water into the reaction feed. In both cases, low amounts of Fe (≤4 %) were found to be beneficial for the activity. Under wet conditions, there is a negative effect on the activity below 150 °C during heating due to competitive adsorption. However, at higher temperatures during cooling, the activity is higher due to a slower deactivation.
Hydrogen‐Free Hydrogenation of a Nitrogen‐Containing Ring of Quinolines in an Alcoholic Suspension of a Titanium(IV) Oxide Photocatalyst Modified with Metal Cocatalysts
Authors: Kominami Hiroshi , Yato Ryuichi , Tanaka Atsuhiro 
Published: August 2022

AbstractTiO2 photocatalysts having various metal cocatalysts were prepared and used for photocatalytic hydrogenation of quinoline in 2‐propanol suspensions, in which 2‐propanol acted as the hydrogen source in addition to the solvent. Hydrogenation over cocatalyst‐loaded TiO2 competed with H2 evolution by the self‐coupling of active hydrogen species over the cocatalyst, and the use of TiO2 with a Rh cocatalyst resulted in a large 1,2,3,4‐tetrahydroquinoline (THQn) yield and a much larger H2 yield. In contrast, the use of TiO2 with an inexpensive Cu cocatalyst resulted in a relatively large THQn yield with greatly suppressed evolution of H2, and the hydrogenation was greatly accelerated at slightly elevated temperatures with the rate being almost the same as that with Rh−TiO2 at the same temperature. Based on the results of a kinetic study, the catalytic properties of Cu−TiO2 and Rh−TiO2 are discussed. Hydrogenation over Cu−TiO2 under solar light was investigated in addition to the expandability and reusability of Cu−TiO2.
Hybrid feature extraction and optimized deep convolutional neural network based video shot boundary detection
Authors: Mishra Ravi 
Published: August 2022

SummaryThis paper presents a hybrid feature extraction and optimized deep learning model for the effective shot boundary detection (SBD). A cross‐guided bilateral filtering technique is used for pre‐processing. A hybrid fuzzy histogram with dual tree complex wavelet transform (FH‐DTCWT) is developed for the feature extraction to extract the visual features from the pre‐processed frames of the block. Candidate segment selection process is performed to identify the non‐boundary frames from the extracted features to improve the accuracy. Continuity matrix is created using the possible transition frames to verify that the frames are in sequential order without any gap. Classification of transition types are performed by the proposed optimized deep convolutional neural network. Optimized deep learning (DCNN‐RBESO) model is the combination of deep convolutional neural network (DCNN) and Rider bald eagle search optimization (RBESO) algorithm. To update the weight of DCNN model in learning, RBESO is utilized. MATLAB tool is used to develop the proposed SBD model. The experimental analysis is carried out for the proposed model using TREC Video Retrieval Evaluation (TRECVID) and VideoSeg datasets. The proposed model outperformed in the detection of shot boundaries in terms of precision, recall, and F1‐score.
Sperm Chromatin Structure Assay (SCSA®) for Fertility Assessment
Authors: Evenson Donald P. 
Published: August 2022

AbstractThe Sperm Chromatin Structure Assay (SCSA®) is a federally registered protocol for simultaneous flow cytometric measures of sperm DNA integrity and chromatin structure. Fresh or frozen/thawed raw semen samples are diluted in buffer to a sperm concentration of ∼1–2×106 /ml and then treated with a pH 1.20 buffer for 30 s to open the DNA strands at sites of DNA strand breaks. The sperm are then stained with acridine orange (AO) that intercalates into double‐strand DNA and fluoresces green (515–530 BP filter) and stacks on single‐strand DNA that fluoresces red (630 LP filter) upon excitation from a 488 nm laser. The extent of single and double DNA strand breaks (DNA fragmentation index, %DFI) and level of excess nuclear histones (high DNA stainable sperm, %HDS) are simultaneously measured in individual sperm. From the time a fresh or frozen/thawed semen sample is received at the site of a flow cytometer (FCM) programmed for the SCSA protocol, data can be obtained within about 10 min on 5–10×103 sperm. The %DFI and %HDS can be determined by computer‐gated regions on the green versus red cytogram. Alternatively, a determination is made by transforming the green versus red cytogram to a total DNA stainability (red + green fluorescence) versus red/red + green fluorescence cytogram from which a frequency histogram is produced and the %DFI calculated from it. The clinical threshold for human natural or IUI fertilization is 25% DFI at which point the ART lab should consider moving to ICSI fertilization. The clinical threshold for HDS is also 25%; values above this level may result in early embryo death due to abnormal gene readout caused by the abnormal tertiary structure of chromatin. Numerous lifestyle and environmental factors cause sperm DNA fragmentation. Reactive oxygen species (ROS) play a significant role in DNA breakage. © 2022 The Authors. Current Protocols published by Wiley Periodicals LLC.Basic Protocol 1: Sperm Chromatin Structure Assay (SCSA®)Basic Protocol 2: SCSA data analysis: Calculations of %DFI and %HDS of semen samples by one of two methodsSupport Protocol 1: SCSA sample collection and shippingSupport Protocol 2: Flow cytometer set upSupport Protocol 3: Selection and use of reference samples
Origin of the Rarely Reported High Performance of Mn‐doped Carbon‐based Oxygen Reduction Catalysts
Authors: Reddy Samala Nagaprasad , Grinberg Ilya 
Published: August 2022

AbstractRecent efforts to develop durable high‐performance platinum‐group metal (PGM)‐free oxygen reduction reaction (ORR) electrocatalysts have focused on Fe‐ and Co‐based molecular and pyrolyzed catalysts. While Mn‐based catalysts have advantages of lower toxicity and higher durability, their activity has been generally poor. Nevertheless, several examples of high‐performance Mn‐based catalysts have been reported. Thus, it is necessary to understand why Mn‐based materials much more rarely show high catalytic ORR performance and to determine the factors that can lead to the achievement of such high performance in these rare cases. We have studied the effects of the changes in the macrocycle structure, axial ligand, distance between the active sites, interactions with the dopant N atoms and the presence of an extended carbon network on the ORR catalysis of various Mn‐, Fe‐, and Co‐based systems through the comparison of the adsorption energies of the ORR intermediates. We find that the sensitivity to the local environment changes is the largest for Mn and is the smallest for Co, with Fe between Mn and Co. Our results showed that the strong binding of OH by Mn and the strong sensitivity of the Mn to the modification of its environment necessitate a precise combination of local environment changes to achieve a high onset potential (Vonset) in Mn‐based catalysts. By contrast, the weaker binding of OH by Fe and Co and their weaker sensitivity to local environment changes lead to a wide variety of local environments with favorable catalytic activity (Vonset>0.7 V) for Co‐ and Fe‐based systems. This explains the scarcity of reported Mn‐based pyrolyzed catalysts and suggests that precise material synthesis and engineering of the active site can achieve high‐performance Mn‐based ORR electrocatalysts with high activity and durability.