bluuebunny/crossref_metadata_2025_split huggingface dataset:
Rural–urban differences in secular trends of locoregional treatment for ductal carcinoma in situ: A patterns of care analysis
Authors: Riley Danielle , Chrischilles Elizabeth A. , Lizarraga Ingrid M. , Charlton Mary , Smith Brian J. , Lynch Charles F. 
Published: February 2022

AbstractPrecisOmission of PORT following BCS remains high among rural patients despite evidence that PORT leads to a significant reduction in the risk of local recurrence. Further research is needed to examine the impact of rural residence on treatment choices and develop methods to ensure equitable care among all breast cancer patients.BackgroundDespite national guidelines, debate exists among clinicians regarding the optimal approach to treatment for patients diagnosed with ductal carcinoma in situ (DCIS). While regional variation in practice patterns has been well documented, population‐based information on rural–urban treatment differences is lacking.MethodsData from the SEER Patterns of Care studies were used to identify women diagnosed with histologically confirmed DCIS who underwent cancer‐directed surgery in the years 1991, 1995, 2000, 2005, 2010, and 2015. Adjusted odds ratios (aORs) and 95% confidence intervals (CIs) were estimated using weighted multivariable logistic regression to evaluate cancer‐directed surgery and use of post‐operative radiation therapy (PORT).ResultsOf the 3337 patients who met inclusion criteria, 27% underwent mastectomy, 26% underwent breast‐conserving surgery (BCS) without PORT, and 47% underwent BCS with PORT. After adjustment for other covariates, there was no difference in the likelihood of receiving mastectomy between rural and urban patients (aOR = 0.65; 95% CI 0.37–1.14). However, rural residents were more likely than urban residents to have mastectomy during 1991/1995 (aOR = 1.78; 95% CI 1.09–2.91; pinteraction = 0.022). Across all diagnosis years, patients residing in rural areas were less likely to receive PORT following BCS compared to urban patients (aOR = 0.35; 95% CI 0.18–0.67).ConclusionsOmission of PORT following BCS remains high among rural patients despite evidence that PORT leads to a significant reduction in the risk of local recurrence. Further research is needed to examine the impact of rural residence on treatment choices and develop methods to ensure equitable care among all breast cancer patients.
Systemic lupus erythematosus‐related acute pancreatitis: An exceptional form with severe exocrine and endocrine pancreatitic failure in a Tunisian child
Authors: Ferjani Maryem , El Euch Mounira , Hammi Yousra , Sayari Taha , Naija Ouns , Ben Hamida Fethi , Turki Sami , Gargah Tahar 
Published: February 2022

AbstractAcute pancreatitis may be the first manifestation in systemic lupus erythematosus or occur during evolution. It is a rare complication, which is often associated with other visceral manifestations. Outcome is usually favorable but can be serious. We report a case of a 17‐year‐old girl with a past history of systemic lupus erythematosus who developed acute pancreatitis revealed by abdominal pain. Elevated serum amylase and lipase levels and pancreatic enlargement on tomography confirmed the diagnosis. Although high‐dose corticosteroid was prescribed, the patient died from a refractory diabetic ketoacidosis.
Effect of gem‐Difluorination on the Key Physicochemical Properties Relevant to Medicinal Chemistry: The Case of Functionalized Cycloalkanes
Authors: Holovach Sergey , Melnykov Kostiantyn P. , Skreminskiy Artem , Herasymchuk Maksym , Tavlui Olha , Aloshyn Danylo , Borysko Petro , Rozhenko Alexander B. , Ryabukhin Sergey V. , Volochnyuk Dmitriy M. , Grygorenko Oleksandr O. 
Published: February 2022

AbstractPhysico‐chemical properties important to drug discovery (pKa, LogP, and aqueous solubility), as well as metabolic stability, were studied for a series of functionalized gem‐difluorinated cycloalkanes and compared to those of non‐fluorinated and acyclic counterparts to evaluate the impact of the fluorination. It was found that the influence of the CF2 moiety on the acidity/basicity of the corresponding carboxylic acids and amines was defined by inductive the effect of the fluorine atoms and was nearly the same for acyclic and cyclic aliphatic compounds. Lipophilicity and aqueous solubility followed more complex trends and were affected by the position of the fluorine atoms, ring size, and even the nature of the functional group present; also, significant differences were found for the acyclic and cyclic series. Also, gem‐difluorination either did not affect or slightly improved the metabolic stability of the corresponding model derivatives. The presented results can be used as a guide for rational drug design employing fluorine and establish the first chapter in a catalog of the key in vitro properties of fluorinated cycloalkanes.
New mathematical measures for apprehending complexity of chiral molecules using information entropy
Authors: Piras Patrick 
Published: February 2022

AbstractIn this paper, we present several new theoretical measures based on information entropy that can be used to analyze the information content of a chiral molecule. Starting from a differentiation between “chiral” and “achiral” portions in a chiral molecule, we define a new concept that allows us to quantify the complexity of chiral constitutional 2D‐isomers of C10 to C20 alkanes. Various new chiral and achiral information measures founded on joint entropy, mutual information, and conditional entropy are presented providing an access to a set of regression equations. Then, introducing a case‐based measure of entropy, we demonstrate that the distribution of the chiral complexity in these molecules is mostly skewed‐right: 60% of the chiral isomers follow a 60/40 distribution rule, which indicates a concentration of chiral complexity in a small number of topological features. Furthermore, by replacing 2D topological distances by 3D distances, the application of these new information measures goes from conformational to racemization and deracemization studies. Interestingly, when the geometrical distances between atoms and the chiral center(s) are taken into account when determining the chiral information entropy, one can observe a significative Pearson correlation coefficient (R = 0.70) between the chiral entropy of 3D molecules and the continuous chirality measure. Finally, we show that our approach is applicable to almost any type of chiral organic chemical structures if in the entropy equation, atoms are represented by their electrotopological state (E‐state) index instead of connectivity.
Cooperative and feedback based authentic routing protocol for energy efficient IoT systems
Authors: Gayathri A. , Prabu A. V. , Rajasoundaran S. , Routray Sidheswar , Narayanasamy P. , Kumar Naween , Qi Yinan 
Published: February 2022

AbstractThe open communication medium of the Internet of Things (IoT) is more vulnerable to security attacks. As the IoT environment consists of distributed power limited units, the routing protocol used for distributed routing should be light‐weighted compared to other centralized networks. In this situation, complex security algorithms and routing mechanisms affect the generic data communications in IoT platforms. To handle this problem, this proposed system develops a cooperative and feedback‐based trustable energy‐efficient routing protocol (CFTEERP). This protocol calculates local trust value (LTV) and global trust value (GTV) of each node using node attributes and K‐means‐based feedback evaluation procedures. The K‐means clustering algorithm leaves out the distorted node routing metrics and misbehaving node metrics for all channels. This proposed CFTEERP uses the nearest secure node costs to increase the network lifetime without selecting the nearest nodes for routing the data. In this work, secure routing is initiated using multipath routing strategy that analyses LTV, GTV, next trustable node, average throughput, energy consumption, average packet delivery ratio (PDR) and traffic various metrics of entire IoT communication. The technical aspects of proposed system are implemented to solve different existing techniques' limitations. In the comparative experiment, the proposed method provides 90% of PDR and a minimal energy consumption rate of 25% lesser than the existing systems against different malicious attacks.
Formation of Temporary Negative Ions and Their Subsequent Fragmentation upon Electron Attachment to CoQ0 and CoQ0H2
Authors: Ameixa João , Arthur‐Baidoo Eugene , Pereira‐da‐Silva João , Ruivo Júlio C. , T. do N. Varella Márcio , Beyer Martin K. , Ončák Milan , Ferreira da Silva Filipe , Denifl Stephan 
Published: February 2022

AbstractUbiquinone molecules have a high biological relevance due to their action as electron carriers in the mitochondrial electron transport chain. Here, we studied the dissociative interaction of free electrons with CoQ0, the smallest ubiquinone derivative with no isoprenyl units, and its fully reduced form, 2,3‐dimethoxy‐5‐methylhydroquinone (CoQ0H2), an ubiquinol derivative. The anionic products produced upon dissociative electron attachment (DEA) were detected by quadrupole mass spectrometry and studied theoretically through quantum chemical and electron scattering calculations. Despite the structural similarity of the two studied molecules, remarkably only a few DEA reactions are present for both compounds, such as abstraction of a neutral hydrogen atom or the release of a negatively charged methyl group. While the loss of a neutral methyl group represents the most abundant reaction observed in DEA to CoQ0, this pathway is not observed for CoQ0H2. Instead, the loss of a neutral OH radical from the CoQ0H2 temporary negative ion is observed as the most abundant reaction channel. Overall, this study gives insights into electron attachment properties of simple derivatives of more complex molecules found in biochemical pathways.
Light‐Driven Multi‐Charge Separation in a Push‐Pull Ruthenium‐Based Photosensitizer – Assessed by RASSCF and TDDFT Simulations
Authors: Kupfer Stephan , Wächtler Maria , Guthmuller Julien 
Published: February 2022

AbstractThe performance of photosensitizers in the field of, for example, solar energy conversion, relies on their light‐harvesting efficiency in the visible region, population of long‐lived charge‐separated intermediates, as well as their charge‐accumulation capacity amongst other properties. In this computational study, we investigate the photophysical properties of a bis(bipyridyl)ruthenium(II)‐based black dye (Ru) incorporating a chromophoric unit based on a thiazole donor‐acceptor push‐pull motif. The combination of two light‐harvesting units, that is, the Ru(II)polypyridyl and the thiazole‐based organic dye, yields close‐lying metal‐to‐ligand charge transfer (MLCT) states, involving both ligand spheres as well as intra‐ligand charge transfer (ILCT) states of the organic dye. Due to the combination of inorganic and organic chromophores the computational modelling of the photophysics of Ru is challenging. To this aim, time‐dependent density functional theory and multiconfigurational methods are applied. The excited‐state properties obtained for the states of interest are rationalized by electronic absorption and resonance Raman spectroscopies. The CAM‐B3LYP functional was found to accurately describe the ground‐ and excited‐state properties of Ru. Finally, excited‐state relaxation pathways and the multi‐charge‐accumulation capacity were addressed. Despite the unidirectional nature of the MLCTthia and ILCTthia transitions, the thiazole unit is merely capable to store one redox equivalent.
Exploration of INSM1 and hASH1 as additional markers in lung cytology samples of high‐grade neuroendocrine carcinoma with indeterminate neuroendocrine differentiation
Authors: Rothrock Aimi Toyama , Stewart Jimmie , Li Faqian , Racila Emilian , Amin Khalid 
Published: February 2022

AbstractBackgroundTraditional neuroendocrine (NE) markers synaptophysin, chromogranin, and CD56 play an integral role in affirming the diagnosis of high‐grade lung NE carcinoma, however promising markers, INSM1, and hASH1, have been identified. We investigated the utility of these markers in pulmonary cytology specimens, particularly in cases where results of traditional NE markers were equivocal.MethodsA retrospective search of cytology cases obtained via endobronchial ultrasound (EBUS)‐guided FNA revealed 26 cases of high‐grade lung carcinoma where an indeterminate diagnosis of small‐cell lung carcinoma (SCLC) was based on equivocal IHC staining with traditional NE markers. A separate cohort of 23 cases positive for all traditional markers with a definitive diagnosis of SCLC was also selected. Cytology cellblock sections were immunostained with INSM1 and hASH1 and analyzed using H‐score methodology (score range 0–300). A score of ≥95 was considered “positive.”ResultsINSM1 was positive in 19/24 (79.2%) of cases of high‐grade lung carcinoma with indeterminate NE differentiation, while hASH1 was positive in 6/24 (25.0%). Chromogranin was seen only focally positive (<10% of cells) in 4/24 (16.7%), synaptophysin positive in 16/24 (66.7%), and CD56 positive in 14/21 (66.7%). Among unambiguous cases, INSM1 was positive in all cases with an average score of 233.9, while hASH1 was positive in 21/23 (91.3%) with an average score of 196.3.ConclusionCompared with traditional NE stains and to hASH1, INSM1 was expressed in a higher number of cases of high‐grade lung NE carcinomas in cytology cellblock specimens, making it a superior, more sensitive NE marker.
Optimizing trilateration estimates for tracking fine‐scale movement of wildlife using automated radio telemetry networks
Authors: Paxton Kristina L. , Baker Kayla M. , Crytser Zia B. , Guinto Ray Mark P. , Brinck Kevin W. , Rogers Haldre S. , Paxton Eben H. 
Published: February 2022

AbstractA major advancement in the use of radio telemetry has been the development of automated radio tracking systems (ARTS), which allow animal movements to be tracked continuously. A new ARTS approach is the use of a network of simple radio receivers (nodes) that collect radio signal strength (RSS) values from animal‐borne radio transmitters. However, the use of RSS‐based localization methods in wildlife tracking research is new, and analytical approaches critical for determining high‐quality location data have lagged behind technological developments. We present an analytical approach to optimize RSS‐based localization estimates for a node network designed to track fine‐scale animal movements in a localized area. Specifically, we test the application of analytical filters (signal strength, distance among nodes) to data from real and simulated node networks that differ in the density and configuration of nodes. We evaluate how different filters and network configurations (density and regularity of node spacing) may influence the accuracy of RSS‐based localization estimates. Overall, the use of signal strength and distance‐based filters resulted in a 3‐ to 9‐fold increase in median accuracy of location estimates over unfiltered estimates, with the most stringent filters providing location estimates with a median accuracy ranging from 28 to 73 m depending on the configuration and spacing of the node network. We found that distance filters performed significantly better than RSS filters for networks with evenly spaced nodes, but the advantage diminished when nodes were less uniformly spaced within a network. Our results not only provide analytical approaches to greatly increase the accuracy of RSS‐based localization estimates, as well as the computer code to do so, but also provide guidance on how to best configure node networks to maximize the accuracy and capabilities of such systems for wildlife tracking studies.
Social structure of perennialVespula squamosawasp colonies
Authors: Dyson Carl J. , Crossley Henry G. , Ray Charles H. , Goodisman Michael A. D. 
Published: February 2022

AbstractMany social species show variation in their social structure in response to different environmental conditions. For example, colonies of the yellowjacket waspVespula squamosaare typically headed by a single reproductive queen and survive for only a single season. However, in warmer climates,V. squamosacolonies sometimes persist for multiple years and can grow to extremely large size. We used genetic markers to understand patterns of reproduction and recruitment within these perennial colonies. We genotypedV. squamosaworkers, pre‐reproductive queens, and males from perennial colonies in the southeastern United States at 10 polymorphic microsatellite loci and one mitochondrial DNA locus. We found thatV. squamosafrom perennial nests were produced by multiple reproductives, in contrast to typical annual colonies. Relatedness of nestmates from perennial colonies was significantly lower than relatedness of nestmates from annual colonies. Our analyses of mitochondrial DNA indicated that mostV. squamosaperennial colonies represented semiclosed systems whereby all individuals belonged to a single matriline despite the presence of multiple reproductive females. However, new queens recruited into perennial colonies apparently mated with non‐nestmate males. Notably, perennial and annual colonies did not show significant genetic differences, supporting the hypothesis that perennial colony formation represents an instance of social plasticity. Overall, our results indicate that perennialV. squamosacolonies show substantial changes to their social biology compared to typical annual colonies and demonstrate variation in social behaviors in highly social species.
Advanced Liver Fibrosis Correlates With Impaired Efficacy of Pfizer‐BioNTech COVID‐19 Vaccine in Medical Employees
Authors: Shafrir Asher , Amer Johnny , Hakimian David , Milgrom Yael , Massarwa Muhammad , Hazou Wadi , Imam Ashraf , Khalaileh Abed , Safadi Rifaat 
Published: February 2022

The Pfizer‐BioNTech coronavirus disease 2019 (COVID‐19) vaccine has been offered to nonallergic ≥16‐year‐old Israeli adults since December 19, 2020. Data regarding factors associated with vaccine ineffectiveness are limited. The aim of this study is to assess the impact of hepatic fibrosis on the efficacy of the BioNTech vaccine. Serum severe acute respiratory syndrome coronavirus 2 spike immunoglobulins (S IgG) obtained at least 7 days following vaccination completion was correlated with the prevaccine calculated Fibrosis‐4 (FIB‐4) score among 719 employees in the Hadassah Medical Center, Jerusalem. Positive vaccine response (S IgG levels ≥ 19 AU/mL) was found in 708 of 719 individuals (98.5%). Vaccine failure (S IgG levels < 19) was found in 11 (1.5%); of these, 7 were immunosuppressed. Mean FIB‐4 available in 501 of 708 vaccine responders was 1.13 ± 0.66, mean age 51.4 ± 12.4 years (29.3% males), and mean S IgG titers 239.7 ± 86.1 AU/mL. Similar to the general population, 70.5% had normal FIB‐4 (<1.3), 26.8% undetermined FIB‐4 (1.3‐2.67), and 2.7% advanced FIB‐4 (>2.67). When divided into response subgroups, 158 of 501 individuals (30.1%) with IgG titers 19‐100 AU/mL had a mean FIB‐4 of 1.48 ± 0.82; 198 (39.5%) with IgG titers 101‐200 AU/mL had mean FIB‐4 of 1.22 ± 0.76; 83 (16.6%) with titers 201‐300 AU/mL had mean FIB‐4 of 1.04 ± 0.48; 38 (7.6%) individuals with IgG titers 301‐400 AU/ml had a mean FIB‐4 of 1.08 ± 0.63; and 121 (24.2%) with IgG titers >400 AU/mL had mean FIB‐4 of 1.18 ± 0.87. Increased FIB‐4, age, and male gender significantly correlated with lower postvaccine IgG titers (P < 0.001). FIB‐4 results were confirmed using FibroScan data displaying advanced fibrosis impact on weakened COVID‐19 vaccine response. Conclusion: Immune suppression, older age, male gender, and advanced chronic liver disease are risk factors for lower vaccine response. The FIB‐4 provides a simple tool to prioritize candidates for third‐dose vaccine booster.
Neurological disorders in HIV: Hope despite challenges
Authors: Uwishema Olivier , Ayoub Georges , Badri Rawa , Onyeaka Helen , Berjaoui Christin , Karabulut Ece , Anis Heeba , Sammour Christophe , Mohammed Yagoub Fatima E. A. , Chalhoub Elie 
Published: February 2022

AbstractIntroductionHuman Immunodeficiency virus (HIV) is a virus that causes several diseases by attacking the human immune system. It is transmitted by contact with certain bodily fluids of an infected person, most commonly during unprotected sex, through sharing needles, or from mother to baby during pregnancy, birth or breastfeeding. The central nervous system is not spared from this virus, as HIV has been shown to induce several neurological disorders. However most neurological pathologies (such as dementia, infections, meningitis, and neuropathy) rarely show until late stages, in this case, after the patients develop acquired immunodeficiency syndrome (AIDS). This article aims to review the neurological disorders in the HIV population and the attempts initiated to limit the disease.MethodologyData were collected from medical journals published on PubMed, Ovid MEDLINE, Science Direct and Embase bibliographical databases with a predefined search strategy. All articles considering neurological disorders associated with HIV were considered.ResultsTo date, the pathogenesis of HIV‐associated neurological complications remains poorly elucidated; thus, imposing a hindrance and limitations on the treatment options. Nevertheless, some studies have reported alterations in dendritic spine as the causative agent for developing brain damage.ConclusionHIV remains one of the most serious global health challenges, with neurological manifestations imposing a major concern among patients with HIV. Despite the availability and efficacy of antiretroviral therapies, yet, the risk of developing neurological complications remains relatively high among patients with HIV. Thus, the 2030 HIV vision must focus on further preventive measures to protect HIV patients from developing such neurological complications.
The relationship between MHC−peptide interaction and resistance to virus in chickens
Authors: Jin Yuan‐chang , Li Yu‐feng , Jiang Li‐xia , Wang Wei , Zheng Chuan‐dan , Chen Ming‐li , Wu Yu‐jie , Dai Juan , Chen Jing‐fen , Yu Min‐min , Zeng Gang , Hao Mei‐lin , Zeng Bo‐ping 
Published: February 2022

AbstractIntroductionThe MHC‐peptide interaction has a subtle influence on host resistance to virus. This paper aims to study the relationship between MHC‐peptide interaction and MHC‐related virus‐resistance.MethodsBy 3D homology modeling, the structure of chicken BF2 molecule BF2*0201 (PDB code: 4d0d) was studied and compared with the known structures of BF2 molecule BF2*0401 (PDB code: 4e0r) to elucidate the characteristics of BF2*0201‐binding antigenic peptides.ResultsThe results show that due to the amino acid difference between the two binding groove of 4e0r and 4d0d, the size of the binding groove of the two are 1130 Å³ and1380 Å³ respectively, indicating the amino acid species that 4e0r binding peptide has lower selectivity than 4d0d; and because of large side chain conformation of Arg (especially Arg111) of 4e0r replaced by small side chain Tyr111 of 4d0d, the volume of central part of the binding groove of 4d0d is obviously larger than that of 4e0r, indicating that the restrictive of binding antigenic peptides for 4d0d is narrower than that of 4e0r; and on account of the chargeability of the binding groove of the two are different, namely the binding groove chargeability of 4e0r (strong positive polarity) and 4d0d (weak negative polarity).ConclusionThere are generally more peptides presented by the BF2 of B2 haplotype than by that of B4 haplotype, leading to more resistance of B2 than that of B4 to virus.