bluuebunny/crossref_metadata_2025_split huggingface dataset:
Design, synthesis, biological evaluation, and molecular docking of new benzofuran and indole derivatives as tubulin polymerization inhibitors
Authors: El‐Sayed Naglaa F. , El‐Hussieny Marwa , Ewies Ewies F. , El Shehry Mohamed F. , Awad Hanem M. , Fouad Marwa A. 
Published: September 2021

AbstractMicrotubules and the mitotic spindle have become an important target for cancer treatment due to their critical role in cell division. In this work, a novel series of benzofuran and indole derivatives were designed and synthesized, to be evaluated as tubulin polymerization inhibitors. 2‐Acetylbenzofuran derivatives 1a,b and 3‐acetylindole 1c were condensed with Wittig reagents 2a–d and Wittig‐Horner reagents 3a–e to afford the respective 2‐ethylidene derivatives 5a–j and 7a–e. Also, iminomethylene triphenylphosphine (2e) reacted with 1a,b to afford benzofuran‐2‐ylethylidene aniline derivatives 6a,b. In addition, compounds 1a,b reacted with trialkylphosphites 4a–c to give 1:1 adduct for which the Oxaphospholo[4,3‐b]benzofuran‐7‐yl)diazene derivatives 8a–f, were assigned. The possible reactions mechanisms were discussed and structural reasoning for the new compounds were based upon spectroscopic data. Their antiproliferative activities against two cell lines namely, HepG2 and MCF7 cells were then evaluated. It was found that the benzofuran compounds 5b, 6a, and 8c exhibited the strongest antiproliferative activities against both cell lines compared to doxorubicin. By studying the mechanism of action, compound 6a showed good inhibition of tubulin polymerization which leads to mitotic spindle formation disruption, cell cycle arrest in the G2/M phase, and apoptosis of HepG2 cells. A conducted docking study confirmed the in vitro results indicating that compound 6a fitted properly at the colchicine binding site of tubulin. Based on these findings, compound 6a can be considered as a promising anticancer candidate that can be subjected for further development as a tubulin polymerization inhibitor for treating liver and breast cell carcinoma.
Introgressive hybridization erodes morphological divergence between lentic and lotic habitats in an endangered minnow
Authors: Baker Henry K. , Hankins Danielle C. , Shurin Jonathan B. 
Published: September 2021

AbstractIntrogressive hybridization may erode phenotypic divergence along environmental gradients, collapsing locally adapted populations into a hybrid swarm. Alternatively, introgression may promote phenotypic divergence by providing variation on which natural selection can act. In freshwater fishes, water flow often selects for divergent morphological traits in lake versus stream habitats. We tested the effects of introgression on lake–stream morphological divergence in the minnow Owens Tui Chub (Siphateles bicolor snyderi), which has been rendered endangered by introgession from the introduced Lahontan Tui Chub (Siphateles bicolor obesa). Using geometric morphometric analysis of 457 individual Tui Chub from thirteen populations, we found that both native and introgressing parent taxa exhibited divergent body and caudal fin shapes in lake versus stream habitats, but their trajectories of divergence were distinct. In contrast, introgressed populations exhibited intermediate body and caudal fin shapes that were not differentiated by habitat type, indicating that introgression has eroded phenotypic divergence along the lentic–lotic gradient throughout the historic range of the Owens Tui Chub. Individuals within hybrid populations were less morphologically variable than those within parent populations, suggesting hybrid adaptation to selective agents other than water flow or loss of variance by drift.
Recent Advances in Synthesis of Molecular Heteroleptic Osmium and Iridium Phosphorescent Emitters
Authors: Buil María L. , Esteruelas Miguel A. , López Ana M. 
Published: September 2021

AbstractThe application of new procedures of organometallic synthesis based on alternative starting complexes has given rise to a significant enhancement in the preparation of osmium(IV), osmium(II), and iridium(III) emitters, since 2012. The choice of the precursors should be done taking into account its ligands, since they may cooperate in the emitter synthesis. Three different functions are clearly pointed out in the revised procedures: the ligands of the starting compounds can direct the selectivity of competitive ruptures of σ‐bonds of the chromophores, without having direct participation in the activation; on the contrary, they can directly participate in the generation of a ligand, being a part of the new coordinated group; and the ligands can also act as internal base in σ‐bond heterolytic activation reactions. In addition, the ability of the polyhydrides OsH6(PiPr3)2 and IrH5(PiPr3)2 to activate C−H bonds is pointed out as one of the determining factors of the success in many cases.
Enantioselective Addition of Sodium Bisulfite to Nitroalkenes. A Convenient Approach to Chiral Sulfonic Acids
Authors: Sheikhi Ehsan , Rezaei Narjes , Castilla Alvaro , Sanz‐Marco Amparo , Vila Carlos , Muñoz M. Carmen , Pedro José R. , Blay Gonzalo 
Published: September 2021

AbstractAn enantioselective organocatalytic addition of sodium bisulfite to (E)‐nitroalkenes has been developed by using a chiral bifunctional organocatalyst. The present methodology provides a variety of chiral β‐nitroethanesulfonic acid compounds (17 examples) with excellent results: up to 99 % yield and excellent enantioselectivity (up to 96 % ee). The reaction tolerates (hetero)aryl and alkyl substituents on the β‐nitroalkenes, and β,β‐disubstituted nitroalkenes.
Combining geophysical and geomorphological data to reconstruct the development of relief of a medieval castle site in the Spessart low mountain range, Germany
Authors: Trappe Julian , Büdel Christian , Meister Julia , Baumhauer Roland 
Published: September 2021

AbstractWithin the Spessart low mountain range in central Germany, numerous castle ruins of the 13th century ce exist. Their construction and destruction were often determined by the struggle for political and economic supremacy in the region and for control over the Spessart's natural resources. Wahlmich Castle is located in a relatively uncommon strategic and geomorphological position, characterized by a fairly remote position and atypical rough relief. In order to reconstruct the local relief development and possible human impact, a multi‐method approach was applied combining two‐dimensional geoelectrical measurements, geomorphological mapping and stratigraphic‐sedimentological investigations. This provides new insights into the influence of landscape characteristics on choices of castle locations.The combined geoelectrical, geomorphological and stratigraphic‐sedimentological data show that the rough relief is of natural origin and influenced by regional faulting, which triggered sliding and slumping as well as weathering and dissection of the surface deposits. The rough relief and the lithology permitted intensive land use and building activities. However, the location of the castle offered access to and possibly control over important medieval traffic routes and also represented certain ownership claims in the Aschaff River valley.The economic situation combined with rivalry between different elites led to the castle being built in a geomorphological challenging and strategically less valuable location. Focusing on castles located in rare and challenging geomorphological positions may therefore lead to a better understanding of castle siting in the future.
The economic costs of child maltreatment in UK
Authors: Conti Gabriella , Pizzo Elena , Morris Stephen , Melnychuk Mariya 
Published: September 2021

AbstractChild maltreatment is a major public health problem with significant consequences for individual victims and for society. In this paper, we quantify for the first time the economic costs of fatal and nonfatal child maltreatment in the UK in relation to several short‐, medium‐, and long‐term outcomes ranging from physical and mental health problems to labor market outcomes and welfare use. We combine novel regression analysis of rich data from the National Child Development Study and the English Longitudinal Study of Aging with secondary evidence to produce an incidence‐based estimate of the lifetime costs of child maltreatment from a societal perspective. The discounted average lifetime incidence cost of nonfatal child maltreatment by a primary caregiver is estimated at £89,390 (95% uncertainty interval £44,896 to £145,508); the largest contributors to this are costs from social care, short‐term health, and long‐term labor market outcomes. The discounted lifetime cost per death from child maltreatment is estimated at £940,758, comprising health care and lost productivity costs. Our estimates provide the first comprehensive benchmark to quantify the costs of child maltreatment in the UK and the benefits of interventions aimed at reducing or preventing it.
Assessment of pharyngeal motor function using a novel velopharyngeal squeeze maneuver and a novel endoscopic pharyngeal contraction grade scale in patients with dysphagia after radiotherapy for nasopharyngeal carcinoma
Authors: Ku Peter K. M. , Vlantis Alexander C. , Hui Thomas S. C. , Yeung David C. M. , Lee Alex K. F. , Law Thomas , Chan Simon Y. P. , Poon Esther S. M. , Lee Sophie Y. Y. , Chan Becky Y. T. , Cheung Twinky Y. L. , Lok Laurie Y. W. , Cheng Dennis T. H. , Li Jade W. S. , Yam Ken C. W. , Ho Christina S. M. , Fung Kristy P. T. , Chan Coco S. Y. , Wang William H. S. , Wong Jeffrey K. T. , Abdullah Victor , van Hasselt Andrew , Tong Michael C. F. 
Published: September 2021

AbstractBackgroundTo investigate a novel velopharyngeal squeeze maneuver (VPSM) and novel endoscopic pharyngeal contraction grade (EPCG) scale for the evaluation of pharyngeal motor function.MethodsDuring endoscopic examination of 77 post‐irradiated nasopharyngeal carcinoma patients and control subjects, VPSM was rated and lateral pharyngeal wall movement graded with EPCG scale during swallowing. Pharyngeal constriction ratio (PCR) measured by videofluoroscopy was used for correlation.ResultsVPSM and EPCG scale showed almost perfect intra‐rater and inter‐rater reliability (Kappa: >0.90). VPSM was present in 61% of patients suggesting good pharyngeal motor function. VPSM was predictive of EPCG scale (Wald statistic = 29.99, p < 0.001). EPCG scale also correlated strongly with PCR (r: 0.812) and was predictive for aspiration (odds ratio: 22.14 [95% CI 5.01–97.89, p < 0.001]).ConclusionsVPSM and EPCG scale are two novel tools to assess pharyngeal motor function, and both correlate well with pharyngeal contractility and aspiration.
Scoping the literature on patient travel abroad for cancer screening, diagnosis and treatment
Authors: Lunt Neil , Fung Ka‐wo 
Published: September 2021

AbstractThe incidence of cancer is on the rise globally. Under particular circumstances, patients are willing to travel abroad for healthcare treatments. We know relatively little however about patients travelling overseas for cancer‐related screening, diagnosis and treatment. Where do patients go, for what treatments, what are their motivations, decision‐making processes and treatment experiences? What do we know about patient safety and risk, and outcomes? More broadly, what are the ethical and legal implications? This review presents the first published assessment of what we term ‘transnational oncology treatment’, defined as patients travelling overseas or across borders for cancer screening, diagnosis and treatment. The review undertakes detailed search and retrieval of the literature, using an accepted scoping review method. We present a narrative review of existing knowledge and themes, identifying coverage and gaps. There is a five‐fold agenda for future investigation: trajectories and itineraries; in depth focus on treatment decisions, experiences and outcomes; locating patient travel within wider health system analysis; exploration of professional perspectives and coordination; and situating travel within the context of health trade. Such an agenda is multidisciplinary and wide‐ranging, encompassing epidemiology, health economics, health policy ethics, health politics, health management, and health policy.
Implementation efficiency of the hierarchical diagnosis and treatment system in China: A case study of primary medical and health institutions in Fujian province
Authors: Wu Qinde , Xie Xianyu , Liu Wenbin , Wu Yong 
Published: September 2021

AbstractThe hierarchical diagnosis and treatment system is at the core of China's new round of medical reforms. We evaluated the operational efficiency of the hierarchical diagnosis and treatment system in primary medical and health institutions in Fujian Province. We used the data envelopment analysis algorithm to calculate ‘input–output’ data from 2016 to 2018 and established an index system. Regarding results for efficiency value, the implementation efficiency of Xiamen was 1.15, Fuzhou was 1.10, Zhangzhou was 1.09, Ningde was 1.06, Quanzhou was 0.98, Nanping was 0.96, Putian was 0.94, Longyan was 0.92, Sanming was 0.86, and Pingtan was 0.82. There were few and insufficient doctors providing services; in 2018, the number of practicing (assistant) doctors per 1000 permanent residents in primary medical institutions in Fujian was only 0.799. Outpatient and emergency service visits were increasing yearly; in Fujian, they increased by 8.39% from 2016 to 2018. From the incentive system of hierarchical diagnosis and treatment, the redundancy rate of each city was generally high, with only that of Nanping (3.28%) and Longyan (0.00%) being lower. In general, for the hierarchical medical system to succeed, we should start with innovative management policy and explore ways to adapt to local circumstances (such as population, economy, etc.).
Energy and exergy analysis of spiral turns in optimum design spiral plate heat exchangers
Authors: Sabouri Shirazi Amir Hossein , Ghodrat Maryam , Behnia Masud 
Published: September 2021

AbstractThe present study investigates exergy analysis of optimal designed spiral plate heat exchangers (SPHEs) based on energy criteria. A new design algorithm is developed to obtain a higher overall heat transfer coefficient and more compact SPHE by (1) maintaining the geometric aspect ratio (GAR), (2) enhancing channel pressure drops, and (3) minimizing the total costs. Mathematical modeling of spiral turns of designed SPHEs as a hypothetical network of heat exchangers (HEs), and implementation of energy balance equations contribute to the determination of channel temperature distributions. In the second part of the study, two new dimensionless energy‐based numbers have been introduced besides thermal effectiveness, temperature difference number, and modified temperature difference number. These two newly defined dimensionless numbers can add to the exergy evaluation in channels. To reach the set goals, several studies are conducted in different cases of single‐phase counter‐current SPHEs. First, temperature distribution obtained from the mathematical modeling was validated with computational fluid dynamics simulation results, which shows less than 5% deviation in dimensionless temperature distribution. Afterward, results of energy‐based criteria were assessed by thermal effectiveness correlation of counter‐current HEs. Second, comparing the new algorithm with other algorithms highlights the key role of GAR, pressure drop, and economic factors. The results show the highest enhancement in the relative heat rate capacity per volume of the newly designed SPHE, up to 54%, in comparison with other designs. Finally, analysis of various designed SPHEs and their channels confirms the reliability of newly defined criteria and temperature distribution significance in performance and irreversibility evaluation of spiral turns. Nevertheless, results show contradictions in total exergy loss number for SPHEs with larger and smaller than 12 spiral turns in numbers
Bulk and Surface‐Mediated Polymorphs of Bio‐Inspired Dyes Organic Semiconductors: The Role of Lattice Phonons in their Investigation
Authors: Salzillo Tommaso , Giunchi Andrea , Pandolfi Lorenzo , Brillante Aldo , Venuti Elisabetta 
Published: September 2021

AbstractRaman spectroscopy of organic molecular materials in the low‐wavenumber region gives access to lattice vibrational modes and to the wealth of information on solid state properties that these can provide. In the field of organic electronics a useful application concerns the discrimination of the crystalline forms i. e. polymorphism of the semiconductor. The capability of characterizing and identifying the polymorphs of a compound is in fact the prerequisite for an exhaustive study of the charge transport characteristics which arise from the relationship between molecular, electronic, and crystal structures. Thus, the need is felt of a non‐invasive, non‐destructive tool such as Raman, which probes the crystal phase by detecting the lattice modes which are sensitive even to subtle variations of the packing. Here we review the contribution of the technique to the study of organic pigments displaying promising semiconducting properties and characterized by polymorphism both in their bulk and thin film phases.
Mechanistic modeling of continuous capture step purification of biosimilar monoclonal antibody therapeutic
Authors: Deulgaonkar Prashant , Bhambure Rahul , Prasad Bhaskarjyoti , Mishra Ashok , Tiwari Sanjay , Mody Rustom 
Published: September 2021

AbstractBACKGROUNDContinuous multicolumn Protein A chromatography offers various advantages for capture stage purification of monoclonal antibody therapeutics, like higher productivity and resin capacity utilization, lower buffer consumption, small footprint, etc. Due to the complexity of the continuous process, experimental optimization is time‐consuming and cost‐intensive. This investigation proposes a hybrid process development approach integrating experimental and mechanistic modeling for time‐ and cost‐effective development and optimization of continuous Protein A affinity chromatography.RESULTSProductivity and capacity utilization of the continuous CaptureSMB process under varying operating conditions were predicted using the Chromatography Analysis and Design Toolkit (CADET) framework and validated with experimental results. Effects of critical process parameters like feed concentration (c0), loading breakthrough (s) and residence time (RT) on productivity and capacity utilization were evaluated. Model predictions were validated using the experimental results proving the reliability and feasibility of the modeling approach. At 15.00 ± 0.20 mg mL–1 feed model mAb concentration, the model‐based approach predicted the best performance giving 27.56 g L–1 h–1 productivity (RT = 2 min, s = 80%) using MabSelect™ PrismA resin. This productivity prediction was validated by performing the continuous CaptureSMB experiment at the same operating conditions and was found to be 25.59 g L–1 h–1 with a root mean square error of 1.96.CONCLUSIONSThe hybrid process development and optimization approach for CaptureSMB purification of biosimilar mAb purification is demonstrated and validated using the experimental and model‐based framework. The observed results showcase the effectiveness of the proposed hybrid process development approach, enabling a better understanding of the chromatography process and parameters affecting the CaptureSMB process. © 2021 Society of Chemical Industry (SCI).
Assessment of two‐pool multiplex long‐amplicon nanopore sequencing of SARS‐CoV‐2
Authors: Liu Hongjie , Li Jinhui , Lin Yanfeng , Bo Xiaochen , Song Hongbin , Li Kuibiao , Li Peng , Ni Ming 
Published: September 2021

AbstractGenomic surveillance of severe acute respiratory syndrome coronavirus 2 (SARS‐CoV‐2) plays an important role in COVID‐19 pandemic control and elimination efforts, especially by elucidating its global transmission network and illustrating its viral evolution. The deployment of multiplex PCR assays that target SARS‐CoV‐2 followed by either massively parallel or nanopore sequencing is a widely‐used strategy to obtain genome sequences from primary samples. However, multiplex PCR‐based sequencing carries an inherent bias of sequencing depth among different amplicons, which may cause uneven coverage. Here we developed a two‐pool, long‐amplicon 36‐plex PCR primer panel with ~1000‐bp amplicon lengths for full‐genome sequencing of SARS‐CoV‐2. We validated the panel by assessing nasopharyngeal swab samples with a <30 quantitative reverse transcription PCR cycle threshold value and found that ≥90% of viral genomes could be covered with high sequencing depths (≥20% mean depth). In comparison, the widely‐used ARTIC panel yielded 79%–88% high‐depth genome regions. We estimated that ~5 Mbp nanopore sequencing data may ensure a >95% viral genome coverage with a ≥10‐fold depth and may generate reliable genomes at consensus sequence levels. Nanopore sequencing yielded false‐positive variations with frequencies of supporting reads <0.8, and the sequencing errors mostly occurred on the 5′ or 3′ ends of reads. Thus, nanopore sequencing could not elucidate intra‐host viral diversity.
Advanced optical methods for safe image reproduction on automotive displays
Authors: Blankenbach Karlheinz , Vogelmann Matthaeus , Schmitz Norbert 
Published: September 2021

AbstractModern cars are equipped with camera monitor systems (CMSs), such as a backup camera or side‐mirror replacement. These systems are expected to perform optimally and achieve high safety levels (ASIL). Currently, only digital data are supervised in CMSs and safety mechanisms for such systems are individually derived on a case‐by‐case basis which is not effective. This study proposes generic optical supervision for displays of automotive CMS. This paper introduces “light‐to‐light” (camera to display output) protection for both in‐car CMS and remote operator monitors used in autonomous car fleet operation centers. The first method is based on photodiodes attached to the display to optically supervise, for instance, the speedometer of vehicles. By combining intensities of photodiodes with calibration data, we can compare the measured speed with the value from CAN (Controller Area Network) data. The second method that entails capturing the display content using a camera enables top safety levels for both in‐car displays and remote operator monitors. This safeguarding was successfully verified by conventional image processing and artificial intelligence (AI)‐based analysis methods. Our results demonstrate that AI methods allow a substantial reduction in the wireless transmission bandwidth from a car to a remote operator compared with conventional image processing.
Control of Polymer Properties by Entanglement: A Review
Authors: Kong De‐Chao , Yang Ming‐Hao , Zhang Xue‐Song , Du Zu‐Chen , Fu Qiang , Gao Xue‐Qin , Gong Jia‐Wei 
Published: September 2021

AbstractChain entanglement, either cohesional or topological, distinguishes polymers from other engineering materials. It impedes the movement of molecular segments and influences the polymer rheology, morphology, and mechanical properties. Although a high level of entanglement can increase the polymer toughness, excessive entanglement should be avoided because it causes a high melt viscosity making the processing difficult. This review tended to elucidate the influence of entanglement on the polymer structure, determining the material properties and processability. A wide range of methods used to fine control the degrees of chain entanglement are summarized. The methods are applicable to polymers in solutions, melts, and condensed states with advantages and limitations discussed in detail. The authors also examined the effect of the entanglement on polymer crystallization—the mechanism remains a controversial issue. This review will provide general guidance to designing and processing polymer materials with desired properties via a rational route of controlling the chain entanglement.