bluuebunny/crossref_metadata_2025_split huggingface dataset:
Can symptoms of anosmia and dysgeusia be diagnostic for COVID‐19?
Authors: Zahra Syeda Anum , Iddawela Sashini , Pillai Kiran , Choudhury Rozina Yasmin , Harky Amer 
Published: September 2020

AbstractObjectiveOlfactory and taste dysfunction (OTD) is a potential neurological manifestation of coronavirus‐2019 (COVID‐19). We aimed to investigate the diagnostic value of symptoms of anosmia and dysgeusia for COVID‐19.MethodsA comprehensive electronic search was conducted using PubMed, MEDLINE, Scopus, Cochrane database, and Google Scholar from 1 June 2020 to 12 June 2020. All studies reporting symptoms of anosmia and dysgeusia in COVID‐19‐positive patients were included. A total of 23 studies were included in the systematic review.ResultsSymptoms of anosmia and dysgeusia were frequently reported by COVID‐19‐positive patients. Symptoms were more common in females and in younger patients. There was no direct association between the severity of COVID‐19 and the presence of symptoms. However, some evidence was found for a longer duration of these symptoms and increased severity of COVID‐19 infection in young patients.ConclusionOTD is commonly reported by COVID‐19 patients. Due to limited literature on the association between OTD and COVID‐19, it is currently not possible to conclude that these symptoms alone can be used to diagnose COVID‐19. However, the presence of OTD can potentially be used as a screening tool for COVID‐19 especially in young and female patients. Further research is required to establish the true diagnostic value of these symptoms and efficacy as screening tools for COVID‐19 patients.
Development and external validation of a nomogram to predict the risk of Upper gastrointestinal precancerous lesions in a non‐high‐incidence area
Authors: Xiao Hai‐Fan , Yan Shi‐Peng , Li Ji‐Gang , Shi Zhao‐Hui , Zou Yan‐Hua , Xu Ke‐Kui , Liao Xian‐Zhen 
Published: September 2020

AbstractBackgroundUpper gastrointestinal precancerous lesions (UGPL) is the major preventable disease in non‐high‐incidence area. A prognostic nomogram was constructed to predict and identity susceptible population of UGPL before endoscope screening.MethodsWe recruited 300 ,016 eligible participants for upper gastrointestinal cancer (UGC) screening aged 40‐74 years from two cities in Hunan province from 2012 to 2019. Individuals at high risk of UGC on basis of questionnaire estimation underwent endoscopic screening. Participants in two cities accepting endoscopy were used as training and external validation cohorts, respectively. A nomogram was developed based on independent prognostic factors of UGPL determined in multivariable logistic regression analysis.ResultsOf 35, 621 with high risk for UGC, 10, 364 subjects undertook endoscopy (participation rate of 29.1%). The detection rate for UGPL was 4.55%. The nomogram showed that age, gender, mental trama, picked food, and atrophic gastritis history in a descending order were significant contributors to UGPL risk. The C‐index value of internal and external validation of the model is 0.612 and 0.670, respectively. The calibration data for UGPL showed optimal agreement between the nomogram prediction and actual observation. Furthermore, high‐risk and low‐risk group divided based on score from the nomogram predicted a significantly distinct detection rate.ConclusionThe nomogram provides screening workers a simple and accurate tool for identifying individuals at a higher risk of UGPL as primary screening before endoscopy among Chinese population in non‐high‐risk areas, thus reducing the incidence of UGC by improving the UGPL detection.
Nanofactories for Controlled Synthesis and Delivery of Nucleoside Analogue Therapeutics
Authors: Ebrahimi Kourosh H. 
Published: September 2020

AbstractThe ultimate nanomedicine will be a cell‐like machinery capable of reaching a specific target in the body and performing a desired therapeutic action in a controlled fashion. To make such machinery a reality, we need to combine fundamental knowledge and technological developments in different areas including polymer chemistry, biology, enzymology, and biochemical engineering. In this viewpoint, I put forward my vision of creating a nanofactory as a step towards developing cell‐like nanomedicines. To make the proposed nanofactory a reality there are many challenges ahead. I propose plausible solutions to address some of the main challenges.
Chemoproteomics: Towards Global Drug Target Profiling
Authors: Lu Kuan‐Yi 
Published: September 2020

AbstractIlluminating drugs’ mechanisms of action and their effects on the biomolecules of pathogens and humans is a much‐needed next step to facilitate pharmaceutical development. Although studies have linked some drugs to their therapeutic targets by using transcriptomics and genomics, these approaches have intrinsic limitations and cannot directly assess drugs’ effects on their protein targets. In this regard, chemoproteomic methods can detect protein–ligand interactions and quantitate the chemical or thermal stability changes of the entire detectible proteomes induced by drugs of interest. These widely applicable techniques have recently been adapted to deconvolute the mechanisms of action of antiparasitic drugs and successfully identified an essential target that was previously not known to be druggable. A continued effort to Integrate chemoproteomics into the drug‐development pipeline could greatly improve our understanding of drugs’ mechanisms, toxicity and pharmacodynamic properties.
Epigenetic Modification 6‐Methyladenosine Can Impact the Potency and Specificity of siRNA
Authors: Rydzik Anna M. , Gottschling Dirk , Simon Eric , Skronska‐Wasek Wioletta , Rippmann Jörg F. , Riether Doris 
Published: September 2020

AbstractThe introduction of N6‐methyladenosine (m6 A) into siRNA targeting Factor VII impacts its potency in cells and has a significant influence on the selectivity of siRNA, including reduced off‐targeting. These effects are dependent on the position of m6 A in the siRNA duplex, with some of the sequences identified as more potent and/or selective than their non‐methylated counterpart. These findings broaden the repertoire of available chemical modifications for siRNA therapeutics and imply potential regulatory role of N6‐methyladenosine in the RNAi pathways.
Facile Stereoselective Reduction of Prochiral Ketones by using an F420‐dependent Alcohol Dehydrogenase
Authors: Martin Caterina , Tjallinks Gwen , Trajkovic Milos , Fraaije Marco W. 
Published: September 2020

AbstractEffective procedures for the synthesis of optically pure alcohols are highly valuable. A commonly employed method involves the biocatalytic reduction of prochiral ketones. This is typically achieved by using nicotinamide cofactor‐dependent reductases. In this work, we demonstrate that a rather unexplored class of enzymes can also be used for this. We used an F420‐dependent alcohol dehydrogenase (ADF) from Methanoculleus thermophilicus that was found to reduce various ketones to enantiopure alcohols. The respective (S) alcohols were obtained in excellent enantiopurity (>99 % ee). Furthermore, we discovered that the deazaflavoenzyme can be used as a self‐sufficient system by merely using a sacrificial cosubstrate (isopropanol) and a catalytic amount of cofactor F420 or the unnatural cofactor FOP to achieve full conversion. This study reveals that deazaflavoenzymes complement the biocatalytic toolbox for enantioselective ketone reductions.
Chebulinic acid inhibits MDA‐MB‐231 breast cancer metastasis and promotes cell death through down regulation of SOD1 and induction of autophagy
Authors: Sharma Akshay , Mishra Tripti , Thacker Gatha , Mishra Mukul , Narender Tadigoppula , Trivedi Arun Kumar 
Published: September 2020

AbstractTriple‐negative breast cancers (TNBC) are highly aggressive and drug resistant accounting for majority of cases with poor outcome. Purified natural compounds display substantial anticancer activity with reduced cytotoxicity providing a new avenue to combat TNBC. Chebulinic acid (CA), a polyphenol derived from the fruits of various medicinal plants has potent anticancer activity. Here, we demonstrate that CA shows significant cytotoxicity against triple negative MDA‐MB‐231 cells. CA exhibited cytotoxicity to MDA‐MB‐231 cells in 3‐(4,5‐dimethylthiazol‐2‐yl)‐2,5‐diphenyltetrazolium bromide assay. Further, CA mitigated MDA‐MB‐231 cells viability and proliferation as shown by reduced live cell count, crystal violet staining, colony formation assay, soft agar assay and cell cycle analysis. Wound healing assay and trans‐well migration assay demonstrated that CA significantly inhibited migration of MDA‐MB‐231 cells. Also reduced MMP9 expression was observed in CA‐treated cells by gelatin zymography. CA negatively regulated mesenchymal characteristics of MDA‐MB‐231 cells demonstrated by F‐actin staining and reduced expression of N‐cadherin by confocal microscopy and western blot analysis. Annexin V/propidium iodide (PI) and active caspase‐3 staining showed that CA was able to induce apoptosis in MDA‐MB‐231 cells but did not activate caspase‐3. Two‐dimensional gel electrophoresis based proteomic analysis demonstrated that CA regulated proteins belonging to the oxidative stress pathway, apoptotic pathway and proteins with antiproliferative activity. Western blot analysis analysis revealed that CA negatively regulated superoxide dismutase 1 (SOD1) and enhanced oxidative stress in MDA‐MB‐231 cells. SOD1 in‐gel activity assay also showed reduced SOD1 activity upon CA treatment. Overexpression studies with GFP‐LC3 and tandem tagged RFP‐GFP‐LC‐3 also demonstrated enhanced autophagy upon CA treatment.
Collaterals in STEMI patients: An uncommon but critical lifeline
Authors: Kern Morton J. , Seto Arnold H. 
Published: September 2020

Key Points
Angiographically visible collaterals are seen in a minority of STEMI patients, predominantly to the RCA and in patients with delays to reperfusion.
Patients with visible collaterals were less likely to have cardiogenic shock and tended to have a longer survival.
Further studies will determine the mechanisms of collateral formation and their protective associations.
One‐year clinical outcomes in patients with chronic kidney disease treated with COMBO stents: From the COMBO collaboration
Authors: Chandrasekhar Jaya , Kalkman Deborah N. , Sartori Samantha , Baber Usman , Blum Moritz , Aquino Melissa B. , Woudstra Pier , Beijk Marcel A. , Tijssen Jan G. , Koch Karel T. , Dangas George D. , Colombo Antonio , de Winter Robbert J. , Mehran Roxana ,   MASCOT and REMEDEE investigators
Published: September 2020

AbstractBackgroundChronic kidney disease (CKD) patients undergoing percutaneous coronary intervention (PCI) experience greater ischemic events including clinically driven target lesion revascularization (CD‐TLR). Whether the COMBO biodegradable‐polymer sirolimus‐eluting stent promotes better outcomes in these patients by virtue of endothelial progenitor cell capture technology is unknown.ObjectiveWe examined one‐year outcomes by CKD status from the COMBO collaboration.MethodsThe COMBO collaboration was a patient‐level pooled dataset from the REMEDEE and MASCOT registries (3,614 patients) of all‐comers undergoing attempted COMBO stent PCI. The primary endpoint was one‐year target lesion failure (TLF), composite of cardiac death, target‐vessel myocardial infarction (TV‐MI) or CD‐TLR. Secondary endpoints included stent thrombosis (ST).ResultsThe study included 6.4% (n = 231) CKD and 93.6% (n = 3,361) non‐CKD patients. CKD patients were older and included more women with greater prevalence of several comorbidities but similar rate of acute coronary syndrome (50.6% vs. 54.5%, p = .26). CKD patients underwent radial PCI less often (56.1% vs. 70.3%, p < .001) and received clopidogrel (78.6% vs. 68.3%) more often (p = .004). One‐year TLF occurred in 7.9% CKD vs. 3.7% non‐CKD patients, p = .001. CKD patients also demonstrated greater incidence of cardiac death (6.2% vs. 1.2%, p < .0001), TV‐MI (2.7% vs. 1.1%, p = .04) but similar CD‐TLR (2.7% vs 2.2%, p = .61) and definite/probable ST (1.4% vs. 0.8%, p = .42), compared to non‐CKD patients.ConclusionsCKD patients treated with COMBO stents had significantly greater incidence of one‐year TLF compared to non‐CKD patients driven by cardiac death and to a lesser extent TV‐MI but not CD‐TLR. They had similar rates of definite/probable ST.
A rare case of nitrofurantoin‐induced acute lung injury
Authors: Karmali Rehan , Stawitzky Kyle , Srisethnil Isrin , Simpson Kaitlyn 
Published: September 2020

AbstractNitrofurantoin is a common treatment for urinary tract infections. Acute lung injury resulting from nitrofurantoin is a rare, life‐threatening complication with women being at greater risk. Symptoms include respiratory distress with fevers, rash, eosinophilia, and new‐onset atrial fibrillation. Treatment includes discontinuing the drug and possibly glucocorticoids for persistent oxygen demand.
Multiple brain abscesses and ventriculitis secondary to chronic periodontitis
Authors: Pedersen Torbjørn Østvik , Kråkenes Jostein , Løes Sigbjørn 
Published: September 2020

AbstractChronic marginal periodontitis is a common oral disease, but can in rare cases cause severe intracranial infection. This case illustrates that poor dental status can be life threatening, in particular for immunocompromised patients.
Comment on “Persistent Room‐Temperature Radicals from Anionic Naphthalimides: Spin Pairing and Supramolecular Chemistry” and on “Persistent Radical Pairs between N‐Substituted Naphthalimide and Carbanion Exhibit pKa‐Dependent UV/Vis Absorption”
Authors: Korth Hans‐Gert 
Published: September 2020

AbstractEPR spectroscopic evidence for intramolecular electron transfer in anionic N‐substituted naphthalimides to yield persistent diradical anions and intermolecular electron transfer from a variety of carbanions to 6‐bromo‐N‐phenyl‐naphthalimide to yield persistent radical–radical anion pairs was recently claimed in two papers by Zhang et al. In this comment, it is shown that the EPR spectra published in both papers do not agree with the proposed triplet‐state species. Rather, the spectra are due to various doublet‐state radicals, deriving from minor side reactions. The misinterpretations invalidate the general conclusions of the papers.
Rearrangements of Aromatic Nitrile Oxides and Nitrile Ylides: Potential Ring Expansion to Cycloheptatetraene Derivatives Mimicking Arylcarbenes
Authors: Marchais Jérémy , Bégué Didier , Dargelos Alain , Wentrup Curt 
Published: September 2020

AbstractNitrile imines, nitrile oxides and nitrile ylides are widely used in 1,3‐dipolar cycloaddition reactions. They also undergo thermal and photochemical rearrangements to carbodiimides, isocyanates, and ketenimines, respectively. Calculations at DFT and CASPT2 levels of theory reveal novel, potential rearrangements, in which the aromatic 1,3‐dipoles mimic phenylcarbene and undergo ring expansion to cycloheptatetraene derivatives. These rearrangements can potentially take place in both the singlet ground states and the triplet excited states, and they are accelerated by m,m’‐bis(dimethylamino) substitution on the phenyl moieties. The new rearrangement becomes the energetically preferred path for m,m’‐bis(dimethylamino)benzonitrile oxide in the triplet state. In the m,m’‐bis(dimethylamino)benzo nitrile ylide, the cyclization to the 2‐phenyl‐1‐azirine is favored over the ring expansion to a cycloheptatetraene by ca. 5 kcal mol−1 in the singlet state. In the bent triplet states, 1,3‐hydrogen shifts interconverting nitrile ylides are potentially possible.
Asymmetric Acceptor–Donor–Acceptor Polymers with Fast Charge Carrier Transfer for Solar Hydrogen Production
Authors: Li Guosheng , Xie Zhipeng , Wang Qi , Chen Xiong , Zhang Yongfan , Wang Xinchen 
Published: September 2020

AbstractConstruction of local donor–acceptor architecture is one of the valid means for facilitating the intramolecular charge transfer in organic semiconductors. To further accelerate the interface charge transfer, a ternary acceptor–donor–acceptor (A1‐D‐A2) molecular junction is established via gradient nitrogen substituting into the polymer skeleton. Accordingly, the exciton splitting and interface charge transfer could be promptly liberated because of the strong attracting ability of the two different electron acceptors. Both DFT calculations and photoluminescence spectra elucidate the swift charge transfer at the donor‐acceptor interface. Consequently, the optimum polymer, N3‐CP, undergoes a remarkable photocatalytic property in terms of hydrogen production with AQY405 nm=26.6 % by the rational design of asymmetric molecular junctions on organic semiconductors.
Group 6 Hexacarbonyls as Ligands for the Silver Cation: Syntheses, Characterization, and Analysis of the Bonding Compared with the Isoelectronic Group 5 Hexacarbonylates
Authors: Bohnenberger Jan , Kratzert Daniel , Gorantla Sai Manoj N. V. T. , Pan Sudip , Frenking Gernot , Krossing Ingo 
Published: September 2020

AbstractThe syntheses of the two novel complexes [Ag{Mo/W(CO)6}2]+[F‐{Al(ORF)3}2]− (RF=C(CF3)3) are reported along with their structural and spectroscopic characterization. The X‐ray structure shows that three carbonyl ligands from each M(CO)6 fragment bend towards the silver atom within binding Ag−C distance range. DFT calculations of the free cations [Ag{M(CO)6}2]+ (M=Cr, Mo, W) in the electronic singlet state give equilibrium structures with C2 symmetry with two bridging carbonyl groups from each hexacarbonyl ligand. Similar structures with C2 symmetry (M=Nb) and D2 symmetry (M=V, Ta) are calculated for the isoelectronic group 5 anions [Ag{M(CO)6}2]− (M=V, Nb, Ta). The electronic structure of the cations is analyzed with the QTAIM and EDA‐NOCV methods, which provide detailed information about the nature of the chemical bonds between Ag+ and the {M(CO)6}2q (q = −2, M = V, Nb, Ta; q = 0, M = Cr, Mo, W) ligands.
The energy carriers hydrogen, natural gas and liquefied gas in comparism – part II
Authors: Grofe Theodor , Rubner Isabel 
Published: September 2020

AbstractIn diesem Artikel werden die Energieträger Wasserstoff, Erdgas und Autogas anhand von einfachen Schulexperimenten hinsichtlich ihrer Verbrennungsenthalpie untersucht. Anknüpfend an den Teil I der vergleichenden Betrachtung der Energieträger Wasserstoff, Erdgas und Autogas sollen in dieser Veröffentlichung die Messwerte und Ergebnisse aus dem ersten Teil optimiert werden. Die Optimierung der Werte gelingt mit aufwändigerem Experimentiermaterial, sodass deshalb zunehmend Demonstrationsexperimente an die Stelle von Schülerexperimenten rücken. Bei Einsatz des Verbrennungskalorimeters gelingt tatsächlich eine Annäherung an die Literaturwerte (Heizwert, Brennwert).
The Quest for the Best Dual Orexin Receptor Antagonist (Daridorexant) for the Treatment of Insomnia Disorders
Authors: Boss Christoph , Gatfield John , Brotschi Christine , Heidmann Bibia , Sifferlen Thierry , von Raumer Markus , Schmidt Gunther , Williams Jodi T. , Treiber Alexander , Roch Catherine 
Published: September 2020

AbstractSince its discovery in 1998, the orexin system has been of interest to the research community as a potential therapeutic target for the treatment of sleep/wake disorders, stress and anxiety disorders, addiction or eating disorders. It consists of two G protein‐coupled receptors, the orexin 1 and orexin 2 receptors, and two neuropeptides with agonistic effects, the orexin A and orexin B peptides. Herein we describe our efforts leading to the identification of a promising set of dual orexin receptor antagonists (DORAs) which subsequently went through physiology‐based pharmacokinetic and pharmacodynamic modelling>[1] and finally led to the selection of daridorexant, currently in phase 3 clinical trials for the treatment of insomnia disorders.
Binding Mode Multiplicity and Multiscale Chirality in the Supramolecular Assembly of DNA and a π‐Conjugated Polymer
Authors: Fossépré Mathieu , Tuvi‐Arad Inbal , Beljonne David , Richeter Sébastien , Clément Sébastien , Surin Mathieu 
Published: September 2020

AbstractWater‐soluble π‐conjugated polymers are increasingly considered for DNA biosensing. However, the conformational rearrangement, supramolecular organization and dynamics upon interaction with DNA have been overlooked, which prevents the rational design of such detection tools. To elucidate the binding of a cationic polythiophene (CPT) to DNA with atomistic resolution, we performed molecular simulations of their supramolecular assembly. Comparison of replicated simulations show a multiplicity of CPT binding geometries that contribute to the wrapping of CPT around DNA. The different binding geometries are stabilized by both electrostatic interactions between CPT lateral cations and DNA phosphodiesters and van der Waals interactions between the CPT backbone and the DNA grooves. Simulated circular dichroism (CD) spectra show that the induced CD signal stems from a conserved geometrical feature across the replicated simulations, i. e. the presence of segments of syn configurations between thiophene units along the CPT chain. At the macromolecular scale, we inspected the different shapes related to the CPT binding modes around the DNA through symmetry metrics. Altogether, molecular dynamics (MD) simulations, model Hamiltonian calculations of the CD spectra, and symmetry indices provide insights into the origin of induced chirality from the atomic to the macromolecular scale. Our multidisciplinary approach points out the hierarchical aspect of CPT chiral organization induced by DNA.
Can statistical learning models make early selection among sugarcane families easier and still efficient?
Authors: Moreira Édimo Fernando Alves , Barbosa Marcio Henrique Pereira , Peternelli Luiz Alexandre 
Published: September 2020

AbstractThe selection of genotypes at the early stages is one of the main challenges facing sugarcane (Saccharum officinarum L.) breeding programs. The present work aimed to compare classification techniques, namely, logistic regression (LR), k‐nearest neighbor (KNN), random forests (RF), and support vector machine (SVM) against the selection among families of sugarcane via artificial neural networks (ANN) and via a procrefers to the families incorrectly selected byedure based on the weighing of the plots. The data used in this work were obtained from 110 families. In the families, the number of stalks (NS), stalk diameter (SD), and stalk height (SH) were collected, in addition to the actual yield, expressed in tons of cane per hectare (TCH). We considered the NS, SD, and SH as explanatory variables for the training of the classifiers. The response used was the indicator Y = 0 if the family is not selected via TCH or Y = 1 otherwise. To increase the efficiency in training, we produced synthetic data based on the simulation of NS, SD, SH, and TCH values. Two models were also considered: a full model with all the predictors and a reduced model without the SH. We used the apparent error rate (AER) and the true positive rate (TPR) for the evaluation of the classifiers. All classifiers present low values for the AER and high values for the TPR in both models. The best performance was observed in the SVM. The reduced model should be preferred, since its performance is very close to that of the full model and its operation is more straightforward.