bluuebunny/crossref_metadata_2025_split huggingface dataset:
Greenness‐by‐design approach for developing novel UV spectrophotometric methodologies resolving a quaternary overlapping mixture
Authors: Abdelshakour Mohamed A. , Eissa Maya S. , Attala Khaled , Elsonbaty Ahmed , Abdel Salam Randa A. , Hadad Ghada M. , Mostafa Aziza E. 
Published: June 2023

AbstractGreenness‐by‐design (GbD) is an approach that integrates green chemistry principles into the method development stage of analytical processes, aiming to reduce their environmental impact. In this work, we applied GbD to a novel univariate double divisor corrected amplitude (DDCA) method that can resolve a quaternary pharmaceutical mixture in a fixed‐dose polypill product. We also used a genetic algorithm as a chemometric modeling technique to select the informative variables for the analysis of the overlapping mixture. This resulted in more accurate and efficient predictive models. We used a computational approach to study the effect of solvents on the spectral resolution of the mixture and to minimize the spectral interferences caused by the solvent, thus achieving spectral resolution with minimal analytical effort and ecological footprint. The validated methods showed wide linear concentration ranges for the four components (1–30 µg/mL for losartan, 2.5–30 µg/mL for atorvastatin and aspirin, and 2.5–35 µg/mL for atenolol) and achieved high scores on the hexagon and spider charts, demonstrating their eco‐friendliness.
Crystal structure determination, molecular docking, and molecular dynamics of arylal dimedones as potential inhibitors for castrate‐resistant prostate cancer
Authors: R Chandan , Kiran K. S. , Chaithanya M. S. , M Aditya 
Published: June 2023

AbstractIncreased androgen receptor (AR) signaling brought on by higher intratumoral androgen production and AR amplification is associated with castrate‐resistant prostate cancer (CRPC). Cell proliferation in this case continues even during low expression of testosterone in the body. Aldo‐keto reductase family 1 member C3 (AKR1C3) is one of the most elevated genes in CRPC and catalyzes the formation of powerful AR ligands from inactive forms. The current work aimed to use the x‐ray method to investigate the ligand's crystal structure while also conducting molecular docking and molecular dynamics tests on the synthesized molecules against AKR1C3. As per the results obtained, the MM‐PBSA binding energies of inhibitors 2,2'‐((4‐methoxyphenyl)methylene)bis(3,4‐hydroxy‐5,5‐dimethylcyclohex‐2‐en‐1‐one is −132.456 kJ mol−1 and 2,2'‐(phenylmethylene)bis(3‐hydroxy‐5,5‐dimethylcyclohex‐2‐en‐1‐one is −81.017 kJ mol−1. These results create a promising approach to drug design based on its fit to the structures of the receptor site rather than basing it on analogies to other active structures.
Pulsed Electromagnetic Fields Improved Peripheral Nerve Regeneration After Delayed Repair of One Month
Authors: Keyan Zhu , Liqian Zhang , Xinzhong Xu , Juehua Jing , Chungui Xu 
Published: June 2023

The goal of this study was to determine if postoperative pulsed electromagnetic fields (PEMFs) could improve the neuromuscular rehabilitation after delayed repair of peripheral nerve injuries. Thirty‐six Sprague–Dawley rats were randomly divided into sham group, control group, and PEMFs group. The sciatic nerves were transected except for the control group. One month later, the nerve ends of the former two groups were reconnected. PEMFs group of rats was subjected to PEMFs thereafter. Control group and sham group received no treatment. Four and 8 weeks later, morphological and functional changes were measured. Four and eight weeks postoperatively, compared to sham group, the sciatic functional indices (SFIs) of PEMFs group were higher. More axons regenerated distally in PEMFs group. The fiber diameters of PEMFs group were larger. However, the axon diameters and myelin thicknesses were not different between these two groups. The brain‐derived neurotrophic factor and vascular endothelial growth factor expressions were higher in PEMFs group after 8 weeks. Semi‐quantitative IOD analysis for the intensity of positive staining indicated that there were more BDNF, VEGF, and NF200 in PEMFs group. It's concluded that PEMFs have effect on the axonal regeneration after delayed nerve repair of one month. The upregulated expressions of BDNF and VEGF may play roles in this process. © 2023 Bioelectromagnetics Society.
Evaluating cancer screening programs using survival analysis
Authors: Vratanar Bor , Pohar Perme Maja 
Published: June 2023

AbstractThe main purpose of cancer screening programs is to provide early treatment to patients that are diagnosed with cancer on a screening test, thus increasing their chances of survival. To test this hypothesis directly, one should compare the survival of screen‐detected cases to the survival of their counterparts not included to the program. In this study, we develop a general notation and use it to formally define the comparison of interest. We explain why the naive comparison between screen‐detected and interval cases is biased and show that the total bias that arises in this case can be decomposed as a sum of lead time bias, length time bias, and bias due to overdetection. With respect to the estimation, we show what can be estimated using existing methods. To fill in the missing gap, we develop a new nonparametric estimator that allows us to estimate the survival of the control group, that is, the survival of cancer cases that would be screen‐detected among those not included to the program. By joining the proposed estimator with existing methods, we show that the contrast of interest can be estimated without neglecting any of the biases. Our approach is illustrated using simulations and empirical data.
ZNF655 promotes the progression of hepatocellular carcinoma through PSMB8
Authors: Fan Shasha , Liu Yu , Lin Zhenhai , Zhang Yongfa , Zhang Ning , Zhao Yiming , Zhou Jiaming , Mao Anrong , Wang Longrong , Feng Yun , He Xigan , Wang Lu , Pan Qi 
Published: June 2023

AbstractHepatocellular carcinoma (HCC) is a type of liver cancer that is associated with high mortality rates. This study aims to investigate the role of ZNF655, a member of the zinc finger protein family, in the development of HCC. Immunohistochemical staining analysis was conducted to evaluate the expression of ZNF655 in HCC patient samples. Lentivirus‐mediated ZNF655 knockdown was established in HCC cell lines (BEL‐7402 and HCCLM3). The effects of ZNF655 on different aspects of HCC cell behavior such as proliferation, apoptosis, cycle, migration and tumor formation were examined. Downstream targets of ZNF655 in HCC were identified and verified through loss/gain‐of‐function experiments. Clinically, ZNF655 expression was elevated in HCC and increased with the severity of the disease. Functionally, inhibition of ZNF655 expression reduced the progression of HCC cells by decreasing proliferation, causing apoptosis, arresting cell cycle retention in G2, suppressing migration, and attenuating tumor formation in mice. Mechanistically, the proteasome subunit beta type‐8 (PSMB8) was found to be co‐expressed with ZNF655 in HCC, and PSMB8 knockdown weakened the promotion of ZNF655 overexpression on HCC. In summary, these findings suggest that ZNF655 promotes the progression of HCC through PSMB8, and inhibition of its expression may be a promising therapeutic target for HCC.
Utilization and outcomes of protamine after percutaneous left atrial appendage occlusion
Authors: Chavez‐Ponce Alejandra , El Shaer Ahmed , Samimi Sahar , Sulaiman Samian , Harris Alyssa , Alkhouli Mohamad 
Published: June 2023

AbstractObjectivesThe aim of this study was to describe the use pattern and outcomes of protamine administration for heparin reversal among sites performing percutaneous left atrial appendage occlusion (LAAO).MethodsWe identified 45,135 patients who underwent LAAO at 243 hospitals participating in Vizient® Clinical Database between January 1, 2016 and December 31, 2021. Patients were stratified according to protamine administration after the procedure. Outcomes of interest included vascular complications, major bleeding, ischemic events, and same‐day discharge.ResultsA total of 40,278 patients were included in the propensity‐matched comparison, of whom 50% received protamine after the LAAO procedure. The use of protamine varied across hospitals, with 88 hospitals (36.2%) using protamine in >75% of cases and 32 hospitals (13.1%) not using protamine at all. Major bleeding occurred less frequently in the protamine group compared with the control group (2.4% vs. 2.8%, p = 0.03). Major vascular complications and pericardial tamponade were rare but slightly higher in the protamine group (0.8% vs. 0.6%, p = 0.04) and (1.0% vs. 0.8%, p = 0.01), respectively. There were no differences in the rates of ischemic or hemorrhagic stroke, all‐cause mortality, or the rate of any major adverse event between the two groups. Same‐day discharge was more frequent in the protamine group (12.3% vs 9.4%, p ≤ 0.001).ConclusionsProtamine is used in approximately 50% of LAAO procedures and is associated with lower bleeding events and higher rates of same‐day discharge. The higher vascular complication and tamponade is likely due to its ad‐hoc use as a reversal agent in these patients.
Solvothermal Liquefaction of Industrial Soda Lignin into Functional Chemicals
Authors: Kumar Jitendra , Negi Shweta , Negi Rachit , Bhaskar Thallada , Yenumala Sudhakara Reddy 
Published: June 2023

AbstractLignin is one of the most abundant and versatile biomass components, which can be used as a resource for bio‐based chemical production. This study investigates the liquefaction of soda lignin with water and ethanol in the temperature range of 220–280 °C during a reaction time of 15–45 min. The maximum bio‐oil yields of 59 and 57 wt % were observed in ethanol and water at 280 °C after 30 and 15 min of reaction time, respectively. It was observed that both solvents were suitable for depolymerizing lignin into methoxyphenols and acetosyringone. However, the area percent values of methoxyphenols (54.2) and acetosyringone (48.3) were higher in water than in ethanol. Ethanol was a more effective solvent with regard to a lower char yield, which was constant (37–41 wt %) in the temperature and reaction time ranges.
PtCoFe Intermetallic Alloy Catalyst Derived from PtFe@CoO with High Stability for Oxygen Reduction Reaction
Authors: Xue Yali , Deng Xin , Yan Yong , Zhang Jie , Wang Gang , Wang Ruilin , Chen Jinwei 
Published: June 2023

AbstractPlatinum‐based ordered alloy catalysts possess higher intrinsic activity in oxygen reduction reactions (ORR). High‐temperature annealing during ordered alloy formation frequently results in larger nanoparticles, and the strategy for obtaining ordered alloys at 600 °C is still undefined. Herein, an ordered Fe‐doped PtCo catalyst (O‐PtCoFe/C) with a size of sub‐4 nm was prepared at 600 °C derived from PtFe@CoO. CoO can generate oxygen vacancies by H2 reduction, lowering the atomic migration barrier and serving as a protective layer to inhibit nanoparticle migration. Experimental analyses showed the formation of O‐PtCoFe/C and electron‐rich Pt atoms due to Pt, Co, and Fe, which was advantageous for ORR performance. The mass activity of the prepared catalyst for ORR was 382.8 mA mgPt−1, which is 5.4 times greater than Pt/C. After 10000 potential cycles, the half‐wave potential was only negatively shifted by 10 mV. In PEMFC (proton exchange membrane fuel cells) tests, the O‐PtCoFe/C showed only 3 % decay after 3000 cycles, whereas the Pt/C showed a significant loss (18.4 %). This work provides an effective method for preparing ordered PtCo alloys for fuel cell cathode catalysts at 600 °C.
One‐Pot Double Oxidation Synthesis ofN‐1‐Piperidonyl Amides FromN‐1‐Piperidinyl Amides withmeta‐Chloroperbenzoic Acid: Rimonabant Analogue as Model Study
Authors: Chen Yu‐Chieh , Zeng Wei‐Zheng , Li Sin‐Min , Chou Jia‐Yu , Tsai Shuo‐En , Fuh Wong Fung 
Published: June 2023

AbstractA simple and efficient one‐pot oxidation synthesis ofN‐1‐piperidonyl amides was successfully developed through the double oxidation of hydrazides (involving hydrazonium formation, azodioxy‐carbonyl compounds generation, and α‐carbon oxidation) by usingmeta‐chloroperbenzoic acid (mCPBA). The convenient oxidation method was also extended to Rimonabant analogue. The lactam oxidized Rimonabant analogue was first successfully synthesized for demonstrating the construction and characterized by NMR spectroscopic methods and the single‐crystal X‐ray diffraction study (ORTEP).
Free Ethynylarsinidene and Ethynylstibinidene: Heavier Analogues of Nitrenes and Phosphinidenes
Authors: Lawzer Arun‐Libertsen , Ganesan Elavenil , Gronowski Marcin , Custer Thomas , Guillemin Jean‐Claude , Kołos Robert 
Published: June 2023

AbstractUntil now, there has been very little experimental evidence for the existence of free arsinidenes and stibinidenes, apart from the hydrides, AsH and SbH. Here, we report on photogeneration of triplet ethynylarsinidene, HCCAs, and triplet ethynylstibinidene, HCCSb, from ethynylarsine and ethynylstibine, respectively, in solid argon matrices. The products were identified using infrared spectroscopy and the associated UV absorption spectra are interpreted with the aid of theoretical predictions.
Towards Fast Circularly Polarized Luminescence in 2‐Coordinate Chiral Mechanochromic Copper(I) Carbene Complexes
Authors: Muthig André M. T. , Wieland Justin , Lenczyk Carsten , Koop Stefan , Tessarolo Jacopo , Clever Guido H. , Hupp Benjamin , Steffen Andreas 
Published: June 2023

AbstractA series of chiral mechanochromic copper(I) cAAC (cAAC=cyclic (alkyl)(amino)carbene) complexes with a variety of amide ligands have been studied with regard to their photophysical and chiroptical properties to elucidate structure‐property relationships for the design of efficient triplet exciton emitters exhibiting circularly polarized luminescence. Depending on the environment, which determines the excited state energies, either thermally activated delayed fluorescence (TADF) from 1/3LLCT states or phosphorescence from 3LLCT/LC states occurs. However, neither chiral moieties at the carbene nor at the carbazolate ligands provide detectable luminescence dissymmetries glum. An exception is [Cu(phenoxazinyl)(cAAC)], showing orange to deep red TADF with λmax=601–715 nm in solution, powders and in PMMA. In this case, the amide ligand can undergo distortions in the excited state. This design motif leads to the first linear, non‐aggregated CPL‐active copper(I) complex with glum of −3.4 ⋅ 10−3 combined with a high radiative rate constant of 6.7 ⋅ 105 s−1.
Synthesis and Properties of Rubicene‐Based Aromatic π‐Conjugated Compounds as Five‐Membered Ring Embedded Planar Nanographenes
Authors: Toyota Shinji , Ban Sayaka , Hara Muneyasu , Kawamura Masahiko , Ikeda Hiroshi , Tsurumaki Eiji 
Published: June 2023

AbstractPolycyclic aromatic hydrocarbons consisting of two or three rubicene substructures were designed as π‐conjugated compounds embedding five‐membered rings. The target compounds with t‐butyl groups were synthesized by the Scholl reaction of precursors consisting of 9,10‐diphenylanthracene units, even though a partially precyclized precursor was required for the synthesis of the trimer. These compounds were isolated as stable and dark blue solids. Single‐crystal X‐ray analysis and DFT calculations revealed the planar aromatic framework of these compounds. In the electronic spectra, the absorption and emission bands were considerably red‐shifted compared with those of the reference rubicene compound. In particular, the emission band of the trimer extended to the near‐IR region while retaining the emissive property. The narrowed HOMO‐LUMO gap with the extension of the π‐conjugation was confirmed by cyclic voltammetry and DFT calculations.
Enantio‐ and Diastereomerically Pure Titanocenes by Dynamic Conformational Locking
Authors: Hilche Tobias , Krebs Tim , Weißbarth Hendrik , Lang Fabian , Schnakenburg Gregor , Gansäuer Andreas 
Published: June 2023

AbstractThe synthesis of enantiomerically pure titanocenes is limited to cases with enantiomerically pure substituents at the cyclopentadienyl ligands and to ansa‐titanocenes. For the latter complexes, the use of achiral ligands requires a resolution of enantiomers and frequently also a separation of the diastereoisomers obtained after metalation. Here, we introduce a new synthetic method that relies on the use of enantiomerically pure camphorsulfonate (CSA) ligands as control elements for the absolute and relative configuration of titanocene complexes. Starting from the conformationally flexible (RC5H4)2TiCl2, the desired conformationally locked and hence enantio‐ and diastereomerically pure complexes (RC5H4)2Ti(CSA)2 are obtained in just two steps. According to X‐ray crystallography the (RC5H4)2Ti fragment is essentially C2‐symmetric and nuclear magnetic resonance displays overall C2‐symmetry. We applied density functional theory methods to unravel the dynamics of the complexes and the mechanisms and selectivities of their formation.
Ganzheitliche Verwertung von Rapssaat
Authors: Hartmann Robert , Vorbeck Claudia 
Published: June 2023

AbstractAm Fraunhofer‐Zentrum für Chemisch‐Biotechnologische Prozesse CBP in Leuna wurde eine Pilotanlage zur Herstellung von Proteinen aus Raps eingeweiht. Nach dem Prinzip einer Bioraffinerie liefert sie durch Ethanolextraktion nicht nur hochwertiges Rapsöl in Vorraffinatqualität, sondern auch ein an hochwertigen Proteinen reiches Rapskernkonzentrat, sekundäre Pflanzenstoffe sowie Rapsschalen als weitere Produkte.
Evaluation of air pollutants emitted from wastewater treatment processes in Egypt
Authors: Saleh Inas A. , Mohammed Atef M. F. , Abdel‐Latif Nasser M. 
Published: June 2023

AbstractDespite the importance of wastewater treatment plants (WWTPs) to decontaminate wastewater, and consequently relieving the global freshwater reserves of industrial and domestic pollution, their effect on the air quality of the surrounding areas is often overlooked. The main aim of this work was thus to evaluate the nature and levels of common air pollutants released from different operating processes of a major WWTP in Egypt (Abu‐Rawash WWTP). Concentrations of gaseous pollutants (CO, NO2, SO2, NH3, H2S, total volatile organic compounds) and particulate matter (PM2.5, PM10, and total suspended particulates) at each of the wastewater treatment operation processes within the premises were measured from September to December 2019. The intercorrelations between all pollutants were examined by principal component analysis using Minitab 17 statistical software. The results showed that the highest emission rates of gaseous pollutants were derived from the sludge thickening and dewatering process, and from the sedimentation tanks, whereas the highest levels of particulate matter were detected at the sludge handling facilities and cyclone devices. However, the recorded levels were generally lower than the maximum threshold limits set by the Egyptian Environment Laws (Law 4 of 1994 for the Protection of the Environment amended by Law 9/2009, and Law 105/2015) and the European Commission air quality guideline. This study emphasizes that the environmental impacts resulting from the direct air emissions of gases and particulates should be closely monitored if wastewater facilities are located in the vicinity of residential areas.
Incorporation of Coronene into Cage‐like Porous Organic Salts and Induction of its Room‐Temperature Phosphorescence in Air
Authors: Sei. Hiroi , Oka Kouki , Tohnai Norimitsu 
Published: June 2023

AbstractCoronene emits phosphorescence only at cryogenic temperatures in the absence of oxygen. To achieve room‐temperature phosphorescence (RTP), coronene has been incorporated into various host materials to prevent non‐radiative deactivation of the incorporated molecules. Among host materials, crystalline porous materials homogeneously incorporate luminescent molecules and prevent their aggregation. Therefore, they have attracted attention as potential host materials. Although coronene incorporated into a crystalline porous material exhibited RTP in previous studies, the host material exhibited high affinity for oxygen, allowing the expression of RTP only under anoxic conditions. Therefore, RTP has not been achieved in air. Herein, we incorporate coronene into cage‐like sodalite‐type porous organic salts (s‐POSs) composed of tetrasulfonic acid with an adamantane core (4,4’,4’’,4’’’‐[adamantane‐1,3,5,7‐tetrayl]tetrabenzenesulfonic acid; AdPS) and triphenylmethylamines modified with substituents at the para‐position of the benzene rings (TPMA−X, X=methyl [Me], Br, I), which have low oxygen affinities and different degrees of heavy‐atom effects on incorporated coronene. The combination of the oxygen barrier due to the low affinity of s‐POSs for oxygen and the external heavy‐atom effect of bromine and iodine exposed on the pore surface enabled the incorporated coronene to exhibit RTP in air (phosphorescence lifetime with more than microseconds).
Synthesis of Hybrid Ligands with Nitrile and Cage Phosphane Donor Groups and their Applications in Gold‐Mediated Reactions
Authors: Horký Filip , Neubrand Maren , Císařová Ivana , Schulz Jiří , Štěpnička Petr 
Published: June 2023

AbstractAltering the donor properties of phosphane ligands through substituent variation is an established tool in coordination chemistry and catalysis. This contribution describes the synthesis of two new hybrid donors (L) combining 1,3,5,7‐tetramethyl‐2,4,6‐trioxa‐8‐phosphaadamantane‐8‐yl (PCg) and nitrile donor groups at different molecular scaffolds, viz. ferrocene‐1,1′‐diyl (fc) and 1,2‐phenylene. These ligands were used to prepare dimeric Au(I) complexes [Au2(μ(P,N)‐L)2][SbF6]2, which were evaluated as silver‐free, preformed catalysts in Au‐mediated cycloisomerization of (Z)‐3‐methylpent‐2‐en‐4‐yn‐1‐ol to 2,3‐dimethylfuran. The catalyst featuring the ferrocene‐based ligand, viz., [Au2(μ(P,N)‐CgPfcCN)2][SbF6]2, showed the best catalytic performance at low catalyst loading (0.5 or 0.15 mol.%), which exceeded that of its diphenylphosphanyl analog [Au2(μ(P,N)‐Ph2PfcCN)2][SbF6]2 studied earlier and the prototypical Au(I) precatalyst [Au(PPh3)(MeCN)][SbF6].
Monitoring Conformation and Protonation States of Glutathione by Raman Optical Activity and Molecular Dynamics
Authors: Das Moumita , Gangopadhyay Debraj , Hudecová Jana , Kessler Jiří , Kapitán Josef , Bouř Petr 
Published: June 2023

AbstractGlutathione (GSH) is a common antioxidant and its biological activity depends on the conformation and protonation state. We used molecular dynamics, Raman and Raman optical activity (ROA) spectroscopies to investigate GSH structural changes in a broad pH range. Factor analysis of the spectra provided protonation constants (2.05, 3.45, 8.62, 9.41) in good agreement with previously published values. Following the analysis, spectra of differently protonated forms were obtained by extrapolation. The complete deprotonation of the thiol group above pH 11 was clearly visible in the spectra; however, many spectral features did not change much with pH. Experimental spectra at various pH values were decomposed into the simulated ones, which allowed us to study the conformer populations and quality of molecular dynamics (MD). According to this combined ROA/MD analysis conformation of the GSH backbone is affected by the pH changes only in a limited way. The combination of ROA with the computations thus has the potential to improve the MD force field and obtain more accurate populations of the conformer species. The methodology can be used for any molecule, but for a more detailed insight better computational techniques are needed in the future.