bluuebunny/crossref_metadata_2025_split huggingface dataset:
Can Anti‐Aufbau DFT Calculations Estimate Singlet Excited State Aromaticity? Correspondence on “Dibenzoarsepins: Planarization of 8π‐Electron System in the Lowest Singlet Excited State”
Authors: Karadakov Peter B. , Saito Shohei 
Published: May 2020

AbstractThe simple anti‐aufbau DFT approach for estimating singlet excited state aromaticity suggested in a recent Communication published in this journal is shown to produce incorrect results because it targets a linear combination of the singlet and triplet configurations involving the HOMO and LUMO rather than the first singlet excited state. If the S1 state of a molecule is dominated by the HOMO→LUMO excitation, a comparably simple but theoretically consistent and qualitatively correct approximation to the S1 wavefunction can be achieved by performing a small “two electrons in two orbitals” CASSCF(2,2) calculation which can be followed by the evaluation of magnetic aromaticity criteria such as NICS.
Identification of chemical species created during γ‐irradiation of antioxidant used in polyethylene and polyethylene‐co‐vinyl acetate multilayer film
Authors: Dorey Samuel , Gaston Fanny , Girard‐Perier Nina , Dupuy Nathalie , Marque Sylvain R.A. , Barbaroux Magali , Audran Gérard 
Published: May 2020

AbstractWith the increasing use of γ‐irradiated containers made of multilayer polymeric flexible films for food and biopharmaceutical applications, the possible migration of degradation products of the polymers and their additives is becoming a topic of concern. This article aims at highly reliably identifying the degradation products generated after gamma irradiation and their origin to later on assess their potential harmfulness in single‐use containers. In this study, GC–MS is used to identify by‐products created by γ‐irradiation of primary and secondary antioxidants usually present in polyolefin‐based biotechnological single‐use materials and to confirm identification relevancy based on the literature survey or standard when available. Degradation pathways are proposed to account for the formation of by‐products identified during the study and to list intermediates and other by‐products present in too small amounts to be detected and identified accurately in all extractable studies.
Coumarin derivatives with anticancer activities: An update
Authors: Song Xu‐Feng , Fan Jing , Liu Lan , Liu Xiao‐Feng , Gao Feng 
Published: May 2020

AbstractCancer can invade or spread to almost all parts of the body. The increasing morbidity and high mortality of cancer create a great demand for the development of novel anticancer drugs. Coumarin derivatives are ubiquitous in nature and can readily interact with diverse enzymes and receptors in cancer cells via weak bond interactions; hence, coumarin is a highly privileged pharmacophore for the development of novel anticancer agents. This review will focus on the recent development of coumarin hybrids as potential anticancer agents covering articles published from 2019 to 2020.
Absorption, tissue disposition, and excretion of fasudil hydrochloride, a RHO kinase inhibitor, in rats and dogs
Authors: Liu Wenjun , Gao Jing , Yi Xiulin , Li Yazhuo , Zeng Yong 
Published: May 2020

AbstractFasudil hydrochloride as an intracellular calcium ion antagonist that dilates blood vessels has exhibited a very potent pharmacological effect in the treatment of angina pectoris. The purpose of this study was to determine the absorption, distribution, and excretion profiles of fasudil in rats and beagle dogs, respectively, to clarify its pharmacokinetic pattern. A sensitive and reliable LC–MS/MS method has been developed and established and successfully applied to pharmacokinetic study, including absorption, tissue distribution, and excretion. The results revealed that in the range of 2–6 mg/kg, the pharmacokinetic behavior for instance, AUC and Cmax, in rats was observed in a dose dependent manner. However, the plasma concentrations were indicative of a significant gender difference in the pharmacokinetics of fasudil in rats, in terms of absolute bioavailability and excretion. Interestingly, the resulting data obtained from beagle dogs showed that there was no gender difference in the absolute bioavailability of fasudil hydrochloride after single or repeated administrations. In conclusion, this study characterized the pharmacokinetic pattern fasudil both in rats and beagle dogs through absorption, tissue distribution and excretion study. The findings may be valuable and provide a rationale for further study and its safe use in clinical practice.
International collaborative projects on digital electronic systems using open source tools
Authors: Rodriguez‐Sanchez Maria Cristina , Chakraborty Pinaki , Malpica Norberto 
Published: May 2020

AbstractCollaborative projects allow engineering students to learn from one another and improve the skills necessary for working in a team. We conducted a study in the Spring of 2018 in which 12 Spanish students studying industrial engineering and 12 Indian students studying computer engineering worked together in small teams to solve projects on digital electronic systems. The objective of the study was to provide an opportunity to the students to develop interdisciplinary solutions to real‐world problems and work in diverse and multisite teams. The projects were related to the smart home, smart lighting, assisting elderly people, automated car washing, remote‐controlled car, and automated irrigation system. Each team had to frame a problem statement, design a solution, simulate the solution using appropriate software, implement the solution in hardware and prepare a report. The students used Autodesk simulator for simulating and optimizing their solutions. There was an emphasis on making optimal use of sensors and actuators in each project. The students finally implemented their solution using Arduino‐based hardware. The instructors and students collaborated through e‐mail, cloud tools, and video conferencing during the study. The students had to complete the project in 5 weeks. They spent almost equal time on software simulation and hardware implementation. In a survey conducted at the end of the study, the students said that they had no problem in using the tools and in communicating with teammates from the other country, and they had an overall positive learning experience. This resulted in better motivation among students and a higher average grade.
Plasma Cell Gingivitis Mimicking Granulomatous Disease: A Diagnostic Dilemma
Authors: Vishnu Vidya , Ramesh Roshni , P. Radhakrishnan Rekha , Sreelakshmi Ravindran M. 
Published: May 2020

IntroductionPlasma cell gingivitis is an uncommon benign inflammatory condition of the gingiva which is considered to arise as a hypersensitivity reaction to certain allergens. The distinguishing feature of this condition is massive infiltration of plasma cells into the subepithelial connective tissue. This case report discusses a case of plasma cell gingivitis which produced a diagnostic dilemma due to its unusual histopathologic appearance.Case PresentationA 13‐year‐old female patient presented with diffuse gingival enlargement in relationship to upper anterior teeth. The case was managed successfully by gingivectomy following phase I therapy. Histopathological examination showed presence of epithelioid granulomas and foreign body giant cells along with plasma cells which is an uncommon finding in plasma cell gingivitis. Further tests conducted excluded granulomatous disease and the diagnosis was confirmed as plasma cell gingivitis.ConclusionPlasma cell gingivitis can present a diagnostic dilemma and should be included in the differential diagnosis of patients presenting with non‐specific gingival enlargements.
Short‐ and mid‐term influence of drug‐coated stent implantation on structural and functional vascular healing response: An optical coherence tomography and acetylcholine testing study
Authors: Tamaru Hiroto , Fujii Kenichi , Otsuji Satoru , Takiuchi Shin , Hasegawa Katsuyuki , Ishibuchi Kasumi , Ishii Rui , Yamamoto Wataru , Nakabayashi Sho , Higashino Yorihiko 
Published: May 2020

AbstractObjectiveThis study investigated the effect of a drug‐coated stent (DCS) that has a novel microporous abluminal surface without a polymer on 1‐month and 1‐year functional and morphological healing response as assessed using acetylcholine (Ach) testing and optical coherence tomography (OCT).BackgroundDCS is expected to induce favorable morphological and physiological arterial healing after its implantation.MethodsA total of 11 patients who underwent vascular response examinations 1‐month and 1‐year after the index PCI with DCS implantation were enrolled. The vascular response was evaluated by the functional response test by acetylcholine infusion, the morphological response test by OCT.ResultsAlthough 94.5% of the DCS struts were covered by homogeneous smooth neointima at 1 month, the percentage of neointimal coverage increased to 98.5% at 1 year (p = .02). Conversely, the proportion of uncovered struts and malapposed struts at 1 year were 1.2 and 0.7%, respectively. Furthermore, the coronary vasomotor response to incremental doses of Ach were impaired especially in the distal segments at each period, although the responses to Ach at 10−6 mol/L in the distal segment tended to improve over time from baseline to 1 month and 1 year later (−19 ± 20%, −9 ± 17%, and −5 ± 14%, respectively; p = .27).ConclusionsThe morphological assessment of DCS with OCT revealed a high degree of strut coverage and apposition at 4 weeks after implantation. The impaired endothelium‐dependent vasomotor response tended to improve chronologically from baseline to 1 month and 1 year later.
The use of a sentinel cerebral protection system during Impella CP removal in a patient with left ventricular thrombus
Authors: Sachedina Ayaaz K. , Ajluni Steven C. , Jumean Marwan F. 
Published: May 2020

AbstractPercutaneous mechanical circulatory support (pMCS) devices are commonly being utilized for hemodynamic support in patients undergoing high‐risk percutaneous coronary interventions or stabilization for those in cardiogenic shock. Left ventricular (LV) to ascending aorta (Ao) rotodynamic pumps such as the Impella devices allow for rapid hemodynamic stabilization or support in such instances. The use of such devices is contraindicated in patients with known LV thrombus. However, it remains unclear on how to manage patients who develop an LV thrombus while on prolonged Impella support. While there are currently no cerebral embolic protection devices (CEPDs) approved for use in conjunction with LV to Ao pMCS devices or other short‐term mechanical support devices, there is a theoretical benefit for the use of such technology in the right circumstances. We present a case describing the use of the sentinel cerebral protection system (SCPS) in a patient who developed LV thrombus while on Impella CP support. The use of the SCPS in this patient suggests a potential role for CEPD in prevention of thromboembolism while on Impella support.
Feasibility and safety of noncontrast percutaneous coronary intervention in patients with complicated acute coronary syndrome
Authors: Higuchi Satoshi , Kabeya Yusuke , Nishina Yoshio , Miura Yusuke , Yoshino Hideaki 
Published: May 2020

AbstractObjectivesThis study aimed to examine the feasibility and safety of noncontrast percutaneous coronary intervention (PCI) in patients with acute coronary syndrome (ACS).BackgroundContrast‐induced acute kidney injury (CI‐AKI) occurs in 10–20% of ACS patients undergoing PCI, resulting in poor short‐ and long‐term prognoses. Reducing the amount of contrast medium can prevent CI‐AKI.MethodsThis was a prospective single‐center study. In successful noncontrast PCI, contrast medium was not injected from guiding catheter engagement to wire removal in ad‐hoc PCI. Coronary angiography after PCI was permitted once. CI‐AKI was defined as an increase in the serum creatinine level of ≥0.5 mg/dl or ≥1.25 times the baseline within 72 hr post PCI. Worsening renal function (WRF) was defined as an increase in the serum creatinine level of ≥0.3 mg/dl from baseline after PCI.ResultsThis study included 106 lesions from 81 patients. Forty‐eight (45%) lesions were Type C lesions. Successful noncontrast PCI was performed in 95 (90%) lesions. CI‐AKI, coronary perforation, no/slow flow, and periprocedural death were observed in 4 (5%), 0, 9 (11%), and 0 patients, respectively. The follow‐up period was 348 (190–492) days. Six‐month WRF was observed in 18 individuals (22%). While successful noncontrast PCI was not associated with the incidence of CI‐AKI, successful noncontrast PCI was inversely associated with WRF (hazard ratio, 0.28; 95% confidence interval, 0.09–0.90) after adjustment for renal function.ConclusionsThe present study suggests that noncontrast PCI is feasible and can be safely performed in ACS patients with complex lesions.
Acute lymphoblastic leukemia relapse presenting as retinal vasculitis
Authors: Ksiaa Imen , Kechida Melek , Zina Sourour , Lahdhiri Marouane , Abroug Nesrine , Khairallah Moncef 
Published: May 2020

AbstractRetinal vasculitis may occur as an isolated manifestation of acute lymphoblastic leukemia (ALL) relapse and precede central nervous involvement. Therefore, a high index of suspicion and repeated ocular and neurological evaluations are essential for early diagnosis and prompt appropriate treatment to save life and sight.
The role of staging Computed Tomography on detection of occult metastasis in asymptomatic breast cancer patients
Authors: Rajasooriyar Chrishanthi , Sritharan Thamayanthy , Chenthuran Suvithra , Indranath Kavitha , Surenthirakumaran Rajendra 
Published: May 2020

AbstractBackgroundThe use of advanced imaging in staging of breast cancer is on the rise. In countries with limited resources, appropriate patient selection for advanced imaging is mandatory.AimsWe sought to evaluate the number of asymptomatic breast cancer patients with normal staging Chest X‐ray and ultrasound scan of abdomen but were found to have occult metastasis on CT scan of chest, abdomen, and pelvis and to identify predictive factors for occult distant metastasis to guide selection of patients for advanced imaging in resource constrained settings.Methods and ResultsThis was a descriptive cross‐sectional study carried out in Jaffna, Sri Lanka between March 1, 2012 and March 31, 2019. Statistical analysis was done using SPSS software version 21. The prevalence of occult metastasis was calculated. Bivariate and multivariate analysis was done to identify predictive factors for occult metastasis. There were 233 eligible patients. Only 13% (n = 30) had stage I disease. T1 disease was reported in 21% (n = 50) and axillary nodal metastasis in 48% (n = 135). A total of 15% (n = 34) had occult metastasis on CT scan. Bone (n = 25) was the commonest site of metastasis, followed by lung (n = 10) and liver (n = 06). On bivariate analysis, tumor (P = .019), nodal (P = .001), and overall stage (P = .001) were significant predictors for occult metastasis. On multivariate analysis, nodal metastasis (P = .045) was the only significant predictor.ConclusionIn unscreened population with limited resources, staging of breast cancer with CT scan should be considered for at least patients with axillary lymph nodal metastasis.
Submillisecond Freezing Permits Cryoprotectant‐Free EPR Double Electron−Electron Resonance Spectroscopy
Authors: Schmidt Thomas , Jeon Jaekyun , Okuno Yusuke , Chiliveri Sai C. , Clore G. Marius 
Published: May 2020

AbstractDouble electron‐electron resonance (DEER) EPR spectroscopy is a powerful method for obtaining distance distributions between pairs of engineered nitroxide spin‐labels in proteins and other biological macromolecules. These measurements require the use of cryogenic temperatures (77 K or less) to prolong the phase memory relaxation time (Tm) sufficiently to enable detection of a DEER echo curve. Generally, a cryoprotectant such as glycerol is added to protein samples to facilitate glass formation and avoid protein clustering (which can result in a large decrease in Tm) during relatively slow flash freezing in liquid N2. However, cryoprotectants are osmolytes and can influence protein folding/unfolding equilibria, as well as species populations in weak multimeric systems. Here we show that submillisecond rapid freezing, achieved by high velocity spraying of the sample onto a rapidly spinning, liquid nitrogen cooled copper disc obviates the requirement for cryoprotectants and permits high quality DEER data to be obtained in absence of glycerol. We demonstrate this approach on five different protein systems: protein A, the metastable drkN SH3 domain, urea‐unfolded drkN SH3, HIV‐1 reverse transcriptase, and the transmembrane domain of HIV‐1 gp41 in lipid bicelles.
Synthesis of Azobenzene Derivative Phosphoramidites for Incorporation into Oligonucleotides
Authors: Hammill Matthew L. , Desaulniers Jean‐Paul 
Published: May 2020

AbstractThis article contains the detailed synthesis and characterization protocols of azobenzene containing siRNAs, which have photoswitchable properties effectively controlled with light. First, the azobenzene scaffolds are synthesized via reduction of nitrophenyl alcohols in the presence of zinc. Next, the hydroxyl group of azobenzene derivatives are protected with a dimethoxytrityl (DMT) group, followed by phosphitylation with 2‐cyanoethyl‐N,N‐diisopropylchlorophosphoramidite. These phosphoramidite monomers are compatible with automated solid‐phase oligonucleotide synthesis to generate azobenzene‐containing oligonucleotides. © 2020 by John Wiley & Sons, Inc.Basic Protocol 1: Synthesis of 4,4′‐bis(hydroxymethyl)‐azobenzene phosphoramiditeBasic Protocol 2: Synthesis of 4,4′‐bis(hydroxyethyl)‐azobenzene phosphoramiditeBasic Protocol 3: Synthesis, purification and characterization of oligonucleotides containing azobenzene derivatives
Bimineralic Middle Triassic ooids from Hydra Island: Diagenetic pathways and implications for ancient seawater geochemistry
Authors: Varkouhi Shahab , Jaques Ribeiro Luis Miguel 
Published: May 2020

AbstractThis study reports on the occurrence of formerly bimineralic, ancient, calcitic coated grains, including half‐moon ooids and micritic to microsparitic ooids in the Middle Anisian (Middle Triassic) grain flow from Hydra Island (Greece), and discusses their importance for palaeoseawater geochemical interpretations. The bi‐partite fabric in half‐moon ooids resulted from early pre‐compaction rapid dissolution of both aragonitic cortices and the more‐soluble components of the high‐Mg calcite core in the primary ooid, as well as the collapse of less‐dissolved remnants to the bottom of the oomouldic cavity which was later filled with calcite cement. Zonal, micritic to microsparitic ooids formed through intracortical dissolution of primary aragonite lamellae which were later replaced by (micro)sparry calcite. At the same time, recrystallization of original high‐Mg calcite layers to micrite occurred. The stratigraphic occurrence of the investigated bimineralic ooids conforms to the global distribution of carbonate ooids through the Middle Triassic period. The cementation history of the grain flow hosting coated grains is well documented by the paragenetic sequence established in half‐moon ooids which predicts that calcite precipitated under burial (shallow to deep) conditions. The main control on precipitation of bimineralic ooids was the Mg/Ca ratio of seawater, with lesser influences from seawater temperature, salinity and ρCO2 which promoted the degree of carbonate saturation, leading to higher precipitation rates for both aragonite and high‐Mg calcite. The studied bimineralic ooids represent a change in the global carbonate factory during the Middle Triassic in response to secular variations in the chemistry of palaeoseawater.
Determination of steroids in bovine hair: Validation of a microwave‐assisted chemical derivatization method using liquid chromatography–tandem mass spectrometry and in vivo studies
Authors: Rocha Diego G. , Lana Mary Ane G. , de Assis Débora C.S. , Cançado Silvana V. , Augusti Rodinei , Faria Adriana F. 
Published: May 2020

AbstractHair analysis has attracted great attention in the regulatory analysis of food‐producing animals, particularly due to the wider detection window of veterinary drugs in this matrix and also the possibility of confirming parent drugs with minimum metabolization. This work involved the development and validation of a quantitative liquid chromatography–tandem mass spectrometry method to determine 25 steroids and steroid esters in bovine hair. Sensitivity was improved using a fast and effective microwave‐assisted chemical derivatization with methoxyamine hydrochloride. The validation was conducted in accordance with the Decision 657/2002/EC guidelines. An animal experimentation procedure was performed on 12 bovine animals in which two commercial formulations containing boldenone undecylenate and testosterone propionate were administrated via intramuscular injections on the neck. The samples were collected for 78 days in which the detection of the administrated analytes was only observed near the application sites. For some of the monitored days, no analyte was detected on the neck area. Since the migration of the analytes was not observed in areas other than the application site, false‐negative results should be carefully considered when monitoring animal hair samples.
An mHealth intervention for the treatment of patients with an eating disorder: A multicenter randomized controlled trial
Authors: Anastasiadou Dimitra , Folkvord Frans , Brugnera Agostino , Cañas Vinader Laura , SerranoTroncoso Eduardo , Carretero Jardí Cristina , Linares Bertolin Raquel , Muñoz Rodríguez Rudiger , Martínez Nuñez Beatriz , Graell Berna Montserrat , Torralbas‐Ortega Jordi , Torrent‐Solà Lidia , Puntí‐Vidal Joaquim , Carrera Ferrer Maria , Muñoz Domenjó Andrea , Diaz Marsa Marina , Gunnard Katarina , Cusido Jordi , Arcal Cunillera Jordina , Lupiañez‐Villanueva Francisco 
Published: May 2020

AbstractObjectiveThe current multicentre randomized controlled trial assessed the clinical efficacy of a combined mHealth intervention for eating disorders (EDs) based on cognitive behavioral therapy (CBT).MethodA total of 106 ED patients from eight different public and private mental health services in Spain were randomly assigned to two parallel groups. Patients of the experimental group (N = 53) received standard face‐to‐face CBT plus a mobile intervention through an application called “TCApp,” which provides self‐monitoring and an online chat with the therapist. The control group (N = 53) received standard face‐to‐face CBT only. Patients completed self‐report questionnaires on ED symptomatology, anxiety, depression, and quality of life, before and after treatment.ResultsSignificant reductions in primary and secondary outcomes were observed for participants of both groups, with no differences between groups. Results also suggested that the frequency with which patients attended their referral mental health institution after the intervention was lower for patients in the experimental group than for those in the control group.DiscussionThe current study showed that CBT can help to reduce symptoms relating to ED, regardless of whether its delivery includes online components in addition to traditional face‐to‐face treatment. Besides, the additional component offered by the TCApp does not appear to be promising from a purely therapeutic perspective but perhaps as a cost‐effective tool, reducing thus the costs and time burden associated with weekly visits to health professionals.