bluuebunny/crossref_metadata_2025_split huggingface dataset:
Trifolium pratense (Red Clover) Improve SIRT1 Expression and Glycogen Content in High Fat Diet‐Streptozotocin Induced Type 2 Diabetes in Rats
Authors: Oza Manisha J. , Kulkarni Yogesh A. 
Published: March 2020

AbstractFlowering tops of Trifolium pratense L. (Fabaceae) are known for its traditional medicinal values. In present study, our aim was to investigate effect of standardized aqueous extract of flowering tops of Trifolium pratense L. on insulin resistance and SIRT1 expression in type 2 diabetic rats. Type 2 diabetes was induced by feeding high fat diet and administering low dose of streptozotocin. Diabetic animals were treated with standardized aqueous extract at three different doses. Parameters such as blood glucose, lipid profile, glycohemoglobin, insulin sensitivity, HOMA‐IR and liver glycogen content were measured. Changes in morphology and expression of SIRT1 in pancreatic tissue were measured in histopathological and immunohistological studies. Aqueous extract treatment showed reduction in hyperglycemia and improved insulin sensitivity. Extract treatment also showed reduction in formation of glycated hemoglobin and improved liver glycogen level. Histopathological study revealed protecting effect of extract in pancreatic tissue against hyperglycemia induced damage. Treatment increased expression of SIRT1 in rat pancreatic tissue. Results indicate that the aqueous extract of Trifolium pratense had beneficial role in improving insulin sensitivity and SIRT1 expression.
Double‐Cubane [8Fe9S] Clusters: A Novel Nitrogenase‐Related Cofactor in Biology
Authors: Jeoung Jae‐Hun , Martins Berta M. , Dobbek Holger 
Published: March 2020

AbstractThree different types of electron‐transferring metallo‐ATPases are able to couple ATP hydrolysis to the reduction of low‐potential metal sites, thereby energizing an electron. Besides the Fe‐protein known from nitrogenase and homologous enzymes, two other kinds of ATPase with different scaffolds and cofactors are used to achieve a unidirectional, energetic, uphill electron transfer to either reduce inactive Co‐corrinoid‐containing proteins (RACE‐type activators) or a second iron‐sulfur cluster‐containing enzyme of a unique radical enzymes family (archerases). We have found a new cofactor in the latter enzyme family, that is, a double‐cubane cluster with two [4Fe4S] subclusters bridged by a sulfido ligand. An enzyme containing this cofactor catalyzes the ATP‐dependent reduction of small molecules, including acetylene. Thus, enzymes containing the double‐cubane cofactor are analogous in function and share some structural features with nitrogenases.
Five‐year follow‐up of patients who underwent everolimus‐eluting bioresorbable scaffold implantation
Authors: Wiebe Jens , Hofmann Felix J. , Dörr Oliver , Bauer Timm , Boeder Niklas , Liebetrau Christoph , Blachutzik Florian , Möllmann Helge , Elsässer Albrecht , Achenbach Stephan , Hamm Christian W. , Nef Holger M. 
Published: March 2020

AbstractObjectivesThe aim of this study was to evaluate very long‐term results after unrestricted everolimus‐eluting bioresorbable scaffolds (BRS) implantation.BackgroundPrevious randomized studies mainly included selected patients differing from those seen during daily routine and long‐term data from all‐comers registries are sparse.MethodsConsecutive patients undergoing BRS implantation were included in this observational, single center study. Clinical follow‐up was conducted up to 5 years. Endpoint of interest was the composite of target lesion failure (TLF), including target‐vessel myocardial infarction and target lesion revascularization and cardiac death. Furthermore, ARC‐defined scaffold thrombosis (ScT) were assessed.ResultsA total of 176 patients with a median age of 64 (55 – 72) years were analyzed, of which 59.6% presented an acute coronary syndrome. A total of 183 mainly complex lesions (55.8%) were treated. At 5 years, the rate for TLF was 21.6%. Definite or probable ScT rate was 4.1%. The rate of ScT within the first year was 2.8% and afterwards 1.2%. Notably, no ScT was seen later than 2 years.ConclusionsAlthough this real‐world registry displays high rates of clinical events during long‐term follow‐up, no ScT was seen after 2 years.
A Primer about Machine Learning in Catalysis – A Tutorial with Code
Authors: Palkovits Stefan 
Published: March 2020

AbstractBased on a well‐edited dataset from literature by Schmack et al.[1] this manuscript provides a tutorial‐like introduction to Machine Learning (ML) and Data Science (DS) based on the actual programming code in the Python programming language. The study will not only try to illustrate a ML workflow, but will also show important tasks like hyperparameter tuning and data pre‐processing which often cover much of the time of an actual study. Moreover, the study spans from classical ML methods to Deep Learning with Neural Networks.
The Relation Between Position and Chemical Composition of Bis‐Indole Substituents Determines Their Interactions with G‐Quadruplex DNA
Authors: Prasad Bagineni , Das Rabindra Nath , Jamroskovic Jan , Kumar Rajendra , Hedenström Mattias , Sabouri Nasim , Chorell Erik 
Published: March 2020

AbstractG‐quadruplex (G4) DNA structures are linked to fundamental biological processes and human diseases, which has triggered the development of compounds that affect these DNA structures. However, more knowledge is needed about how small molecules interact with G4 DNA structures. This study describes the development of a new class of bis‐indoles (3,3‐diindolyl‐methyl derivatives) and detailed studies of how they interact with G4 DNA using orthogonal assays, biophysical techniques, and computational studies. This revealed compounds that strongly bind and stabilize G4 DNA structures, and detailed binding interactions which for example, show that charge variance can play a key role in G4 DNA binding. Furthermore, the structure–activity relationships generated opened the possibilities to replace or introduce new substituents on the core structure, which is of key importance to optimize compound properties or introduce probes to further expand the possibilities of these compounds as tailored research tools to study G4 biology.
Discovering Intermetallics Through Synthesis, Computation, and Data‐Driven Analysis
Authors: Lotfi Sogol , Brgoch Jakoah 
Published: March 2020

AbstractIntermetallics adopt an array of crystal structures, boast diverse chemical compositions, and possess exotic physical properties that have led to a wide range of applications from the biomedical to aerospace industries. Despite a long history of intermetallic synthesis and crystal structure analysis, identifying new intermetallic phases has remained challenging due to the prolonged nature of experimental phase space searching or the need for fortuitous discovery. In this Minireview, new approaches that build on the traditional methods for materials synthesis and characterization are discussed with a specific focus on realizing novel intermetallics. Indeed, advances in the computational modeling of solids using density functional theory in combination with structure prediction algorithms have led to new high‐pressure phases, functional intermetallics, and aided experimental efforts. Furthermore, the advent of data‐centered methodologies has provided new opportunities to rapidly predict crystal structures, physical properties, and the existence of unknown compounds. Describing the research results for each of these examples in depth while also highlighting the numerous opportunities to merge traditional intermetallic synthesis and characterization with computation and informatics provides insight that is essential to advance the discovery of metal‐rich solids.
N‐Substituted Nipecotic Acids as (S)‐SNAP‐5114 Analogues with Modified Lipophilic Domains
Authors: Böck Michael C. , Höfner Georg , Wanner Klaus T. 
Published: March 2020

AbstractPotential mGAT4 inhibitors derived from the lead substance (S)‐SNAP‐5114 have been synthesized and characterized for their inhibitory potency. Variations from the parent compound included the substitution of one of its aromatic 4‐methoxy and 4‐methoxyphenyl groups, respectively, with a more polar moiety, including a carboxylic acid, alcohol, nitrile, carboxamide, sulfonamide, aldehyde or ketone function, or amino acid partial structures. Furthermore, it was investigated how the substitution of more than one of the aromatic 4‐methoxy groups affects the potency and selectivity of the resulting compounds. Among the synthesized test substances (S)‐1‐{2‐[(4‐formylphenyl)bis(4‐methoxyphenyl)‐methoxy]ethyl}piperidine‐3‐carboxylic acid, that features a carbaldehyde function in place of one of the aromatic 4‐methoxy moieties of (S)‐SNAP‐5114, was found to have a pIC50 value of 5.89±0.07, hence constituting a slightly more potent mGAT4 inhibitor than the parent substance while showing comparable subtype selectivity.
Mutational profile of endometrial hyperplasia and risk of progression to endometrioid adenocarcinoma
Authors: Russo Mariano , Newell Jordan M. , Budurlean Laura , Houser Kenneth R. , Sheldon Kathryn , Kesterson Joshua , Phaeton Rebecca , Hossler Carrie , Rosenberg Jennifer , DeGraff David , Shuman Lauren , Broach James R. , Warrick Joshua I. 
Published: March 2020

BackgroundEndometrial hyperplasia is a precursor to endometrioid adenocarcinoma (EMC), the most common uterine cancer. The likelihood of progression to carcinoma may be evaluated by histologic subclassification of endometrial hyperplasia, although these subclasses are subjective and only modestly reproducible among pathologists. Patient care would be improved by a more objective test to predict the risk of cancer progression.MethodsNext‐generation sequencing was performed on archived endometrial biopsy specimens from a retrospective cohort of women with endometrial hyperplasia. Cases were considered to be either progressing if the patient subsequently developed EMC or resolving if the patient had a subsequent negative tissue sampling or no cancer during medium‐term follow‐up (32 patients: 15 progressing and 17 resolving). Somatic mutations in endometrial hyperplasia were assessed for enrichment in progressing cases versus resolving cases, with an emphasis on genes commonly mutated in EMC.ResultsSeveral mutations were more common in progressing hyperplasia than resolving hyperplasia, although significant overlap was observed between progressing and resolving cases. Mutations included those in PTEN, PIK3CA, and FGFR2, genes commonly mutated in EMC. Mutations in ARID1A and MYC were seen only in progressing hyperplasia, although these were uncommon; this limited diagnostic sensitivity. Progressing hyperplasia demonstrated an accumulation of mutations in oncogenic signaling pathways similarly to endometrial carcinoma.ConclusionsBecause of mutational differences between progressing and nonprogressing hyperplasia, mutational analysis may predict the risk of progression from endometrial hyperplasia to EMC.
S−H…O and O−H…O Hydrogen Bonds‐Comparison of Dimers of Thiocarboxylic and Carboxylic Acids
Authors: Aarabi Mohammad , Gholami Samira , Grabowski Sławomir J. 
Published: March 2020

AbstractωB97‐XD/aug‐cc‐pVTZ calculations were performed on dimers of selected thiocarboxylic acids and on analogous carboxylic acids. The sample of calculated thiocarboxylic acids is an extension of the Cambridge Structural Database search that contains only a few such structures. The Natural Bond Orbital (NBO) method, Symmetry‐Adapted Perturbation Theory (SAPT) approach, Non‐Covalent Interaction (NCI) method and Quantum Theory of Atoms in Molecules (QTAIM) were applied additionally to analyse interactions in dimers of thiocarboxylic and carboxylic acids. The insights into crystal structures as well as into results of calculations show that the formation of S−H…O hydrogen bonds between molecules of thiocarboxylic acids is steered by the same mechanisms as the formation of much stronger O−H…O hydrogen bonds in carboxylic acids. The intramolecular O−H…O and C−H…S hydrogen bonds occurring in few considered structures are also analysed.
Methods and Approaches for the Solid‐Phase Synthesis of Peptide Alcohols
Authors: Ferrer‐Gago Fernando J. , Koh Li Quan 
Published: March 2020

AbstractMany methods have been developed for attaching an alcohol functionality to a solid support. However, not all of these methods are used to obtain peptide alcohols. In this Minireview, we will discuss several of the most important methods and approaches for the synthesis of peptide alcohols and the attachment of hydroxy groups to a solid support for the synthesis of cyclic peptides. Some of the methods include the use of functionalized Wang resin and the attachment of an alcohol to an enol ether resin. We also discuss the use of the chlorotrityl resin, one of the most common linkers used to obtain peptide alcohols. In addition, we outline the recently developed resins with the Rink, Ramage and Sieber handles. The majority of these methods have been used to synthesize many important drugs, such as octreotide and the antibiotic peptaibols.
Real‐time polymerase chain reaction quantification of the salivary levels of cariogenic bacteria in patients with orthodontic fixed appliances
Authors: Al‐Melh Manal A. , Bhardwaj Radhika G. , Pauline Eunice M. , Karched Maribasappa 
Published: March 2020

AbstractAimThe aim was to investigate the salivary detection frequencies and quantities of caries‐associated bacteria from patients with orthodontic brackets.MethodsPatients wearing orthodontic brackets (n= 40, mean age = 26 years) and healthy controls without brackets (n= 40, mean age = 17 years) were enrolled in the study. Saliva samples from each patient was collected. After DNA purification, target species comprising streptococci and aLactobacillusspecies were detected and quantified from the samples using polymerase chain reaction (PCR) and real‐time quantitative PCR.ResultsDetection frequencies did not differ between the orthodontic patients and the control subjects for any target species except forStreptococcussobrinus, which showed significantly lower detection rates in orthodontic patients (p < .05).Lactobacillus caseiandStreptococcus gordoniiwere found at the highest detection frequencies with both species being detected in 38 (95%) of the saliva samples of orthodontic patients. Similarly,L. caseiandStreptococcus salivariuswere the species with highest detection frequencies (35, 87.5%) in the control subjects. Real‐time PCR revealed thatStreptococcus mutansandS. salivariusquantities were significantly higher in orthodontic patients than in the control subjects (p < .05).ConclusionsApplication of orthodontic brackets for 12 months leads to increased salivary levels of cariogenic bacteria and may serve as a potential risk factor for caries initiation.
Improvement of predictive ability in maize hybrids by including dominance effects and marker × environment models
Authors: Ferrão Luís Felipe V. , Marinho Caillet D. , Munoz Patricio R. , Resende Jr Marcio F. R. 
Published: March 2020

AbstractHybrid breeding programs are driven by the potential to explore the heterosis phenomenon in traits with nonadditive inheritance. Traditionally, progress has been achieved by crossing lines from different heterotic groups and measuring phenotypic performance of hybrids in multiple environment trials. With the reduction in genotyping prices, genomic selection has become a reality for phenotype prediction and is a promising tool to predict hybrid performances. However, its prediction ability is directly associated with models that represent the trait and breeding scheme under investigation. Herein we assessed modeling approaches where dominance effects and multienvironment were considered for genomic selection in maize (Zea mays L.) hybrids. To this end, we evaluated the predictive ability of grain yield and grain moisture collected over three cycles in different locations. Hybrid genotypes were inferred in silico based on their parental inbred lines using single nucleotide polymorphism (SNP) markers obtained via a 500k SNP chip. We considered the importance to decompose additive and dominance marker effects into components that are constant across environments and deviations that are group specific. Prediction within and across environments were tested. The incorporation of dominance effect increased the predictive ability for grain production by up to 30%. Contrastingly, additive models yielded better results for grain moisture. For multienvironment modeling, the inclusion of interaction effects increased the predictive ability overall. More generally, we demonstrate that including dominance and genotype × environment interactions resulted in gains in accuracy and hence could be considered for implementation in genomic selection in maize breeding programs.
Unsustainable anthropogenic mortality disrupts natal dispersal and promotes inbreeding in leopards
Authors: Naude Vincent N. , Balme Guy A. , O'Riain Justin , Hunter Luke T.B. , Fattebert Julien , Dickerson Tristan , Bishop Jacqueline M. 
Published: March 2020

AbstractAnthropogenic mortality of wildlife is typically inferred from measures of the absolute decline in population numbers. However, increasing evidence suggests that indirect demographic effects including changes to the age, sex, and social structure of populations, as well as the behavior of survivors, can profoundly impact population health and viability. Specifically, anthropogenic mortality of wildlife (especially when unsustainable) and fragmentation of the spatial distribution of individuals (home‐ranges) could disrupt natal dispersal mechanisms, with long‐term consequences to genetic structure, by compromising outbreeding behavior and gene flow. We investigate this threat in African leopards (Panthera pardus pardus), a polygynous felid with male‐biased natal dispersal. Using a combination of spatial (home‐range) and genetic (21 polymorphic microsatellites) data from 142 adult leopards, we contrast the structure of two South African populations with markedly different histories of anthropogenically linked mortality. Home‐range overlap, parentage assignment, and spatio‐genetic autocorrelation together show that historical exploitation of leopards in a recovering protected area has disrupted and reduced subadult male dispersal, thereby facilitating opportunistic male natal philopatry, with sons establishing territories closer to their mothers and sisters. The resultant kin‐clustering in males of this historically exploited population is comparable to that of females in a well‐protected reserve and has ultimately led to localized inbreeding. Our findings demonstrate novel evidence directly linking unsustainable anthropogenic mortality to inbreeding through disrupted dispersal in a large, solitary felid and expose the genetic consequences underlying this behavioral change. We therefore emphasize the importance of managing and mitigating the effects of unsustainable exploitation on local populations and increasing habitat fragmentation between contiguous protected areas by promotingin siturecovery and providing corridors of suitable habitat that maintain genetic connectivity.
Infarct‐like myocarditis with coronary vasculitis and aneurysm formation caused by Epstein–Barr virus infection
Authors: Chimenti Cristina , Verardo Romina , Grande Claudia , Francone Marco , Frustaci Andrea 
Published: March 2020

AbstractMyocardial infection by Epstein–Barr virus (EBV) may manifest with inflammatory cardiomyopathy, coronary syndrome X, and rarely with infarct‐like myocarditis. The aim of the report is to describe a case of myocardial EBV infection causing acute myocarditis with heart failure, necrotizing coronary vasculitis, and multiple left ventricular (LV) aneurysms. A 67‐year‐old woman presented with fever, chest pain, and heart failure. She underwent non‐invasive cardiac studies including electrocardiography, 2D‐echocardiography, cardiac magnetic resonance, hematochemical exams with Troponin T determination, and invasive studies including cardiac catheterization, coronary angiography, and LV endomyocardial biopsy. Five endomyocardial samples were processed for histology and immunohistochemistry for inflammatory cells characterization and detection of viral antigens. Two additional frozen samples were evaluated by real‐time polymerase chain reaction for the presence of cardiotropic viral genomes. Routine laboratory tests revealed the presence of elevated white blood cells (17 000 103/μL) and increased Troponin T. Electrocardiogram showed sinus tachycardia with ST elevation in V2–V5. Two‐dimensional echocardiography showed normal LV dimension with reduced LV contractility (LVEF = 40%) with mild pericardial effusion. Cardiac magnetic resonance revealed the presence of a micro‐aneurism in the inferior LV wall, a diffuse oedematous imbibition of LV myocardium suggested by hyper‐intensity of T2 mapping, and increased fibrosis as suggested by areas of late gadolinium enhancement signals. Coronary arteries were normal while several micro‐aneurysms were observed at LV angiography. At histology, a lymphocytic myocarditis with necrotizing coronary vasculitis sustained by a positive real‐time polymerase chain reaction for EBV, detectable in cardiomyocytes and inflamed intramural vessels by positive immunohistochemistry for EBV latent membrane protein 1 antigen, was observed. Myocardial EBV infection is an unusual cause of acute heart failure and cardiac aneurysms, increasing the risk of electrical instability, cardiac perforation, and sudden death.