Miracle-dz/UniFAR-FTUs huggingface dataset:
Identification of novel NAD(P)H dehydrogenase [quinone] 1 antagonist using computational approaches

Abstract NAD(P)H: quinone oxidoreductase 1 (NQO1) inhibitors are proved as promising therapeutic agents against cancer. This study is to determine potent NAD(P)H-dependent NQO1 inhibitors with new scaffold. Pharmacophore-based three-dimensional (3D) QSAR model has been built based on 45 NQO1 inhibitors reported in the literature. The structure-function correlation coefficient graph represents the relationship between phase activity and phase predicted activity for training and test sets. A QSAR model statistics shows the excellent correlation of the generated model. Pharmacophore hypothesis (AARR) yielded a statistically significant 3D QSASR model with a correlation coefficient of r2 = 0.99 as well as an excellent predictive power. From the analysis of pharmacophore-based virtual screening using by SPEC database, 4093 hits were obtained and were further filtered using virtual screening filters (HTVS, SP, XP) through structure based molecular docking. Based on glide energy and docking score, seven lead compounds show better binding affinity compared to the co-crystal inhibitor. The results of induced fit docking and prime/MM-GBSA suggest that leads AN-153/J117103 and AT-138/KB09997 binding with the catalytic site. Further, to understanding the stability of identified lead compounds MD simulations were done. The lead AN-153/J117103 showed the strong binding stable of the protein-ligand complex. Also the computed drug likeness reveals potential of this compound to treat cancer. AbbreviationsNQO1 NAD(P)H-quinine oxidoreductase 1CPH common pharmacophore hypothesisPLS partial least squireHBD hydrogen bond donorSD standard deviationXP extra precisionIFD induced fit dockingMM-GBSA molecular mechanics generalized born surface areaMDS molecular dynamics simulationRMSD root mean square deviationRMSF root mean square fluctuationRMSE root mean square errorADME absorption distribution metabolism excretions Communicated by Ramaswamy H. Sarma
Dietary flavonoid intake at midlife and healthy aging in women.

BACKGROUND Dietary flavonoids have been related to lower risks of various chronic diseases, but it is unclear whether flavonoid intake in midlife helps to maintain good health and wellbeing in aging. OBJECTIVE We examined the relation of flavonoid intake in midlife with the prevalence of healthy aging. DESIGN We included 13,818 women from the Nurses' Health Study with dietary data and no major chronic diseases in 1984-1986 when they were aged in their late 50s (median age: 59 y); all women provided information on multiple aspects of aging an average of 15 y later. Intakes of 6 major flavonoid subclasses in midlife were ascertained on the basis of averaged intakes of flavonoid-rich foods from 2 food-frequency questionnaires (1984-1986). We defined healthy compared with usual aging as of age 70 y; healthy aging was based on survival to ≥70 y with maintenance of 4 health domains (no major chronic diseases or major impairments in cognitive or physical function or mental health). RESULTS Of women who survived until ≥70 y of age, 1517 women (11.0%) met our criteria for healthy aging. Compared with women in the lowest quintile of intake, women in the highest quintile of intake of several flavonoid subclasses at midlife had greater odds of healthy aging. After multivariable adjustment, ORs were as follows: flavones, 1.32 (95% CI: 1.10, 1.58); flavanone, 1.28 (95% CI: 1.08, 1.53); anthocyanin, 1.25 (95% CI: 1.04, 1.50); and flavonol, 1.18 (95% CI: 0.98, 1.42) (all P-trend ≤ 0.02). Consistently, greater intakes of major sources of these flavonoids (i.e., oranges, berries, onions, and apples) were associated with increased odds of healthy aging. We showed no association with flavan-3-ol monomers (P-trend = 0.80) or polymers (P-trend = 0.63). CONCLUSION Higher intake of flavonoids at midlife, specifically flavones, flavanones, anthocyanins, and flavonols, is associated with greater likelihood of health and wellbeing in individuals surviving to older ages.
Human trachealis and main bronchi smooth muscle are normoresponsive in asthma.

RATIONALE Airway smooth muscle (ASM) plays a key role in airway hyperresponsiveness (AHR) but it is unclear whether its contractility is intrinsically changed in asthma. OBJECTIVES To investigate whether key parameters of ASM contractility are altered in subjects with asthma. METHODS Human trachea and main bronchi were dissected free of epithelium and connective tissues and suspended in a force-length measurement set-up. After equilibration each tissue underwent a series of protocols to assess its methacholine dose-response relationship, shortening velocity, and response to length oscillations equivalent to tidal breathing and deep inspirations. MEASUREMENTS AND MAIN RESULTS Main bronchi and tracheal ASM were significantly hyposensitive in subjects with asthma compared with control subjects. Trachea and main bronchi did not show significant differences in reactivity to methacholine and unloaded tissue shortening velocity (Vmax) compared with control subjects. There were no significant differences in responses to deep inspiration, with or without superimposed tidal breathing oscillations. No significant correlations were found between age, body mass index, or sex and sensitivity, reactivity, or Vmax. CONCLUSIONS Our data show that, in contrast to some animal models of AHR, human tracheal and main bronchial smooth muscle contractility is not increased in asthma. Specifically, our results indicate that it is highly unlikely that ASM half-maximum effective concentration (EC50) or Vmax contribute to AHR in asthma, but, because of high variability, we cannot conclude whether or not asthmatic ASM is hyperreactive.
Is the Insertional Anatomy of Rectus Extraocular Muscles Binocularly Symmetrical?

Purpose: This study was performed to examine the location, width, and insertional shape of rectus extraocular muscles (EOMs), and to elucidate the symmetry of the insertional anatomy of rectus EOMs in the left and right eyes. Methods: EOMs were dissected from their origin to the insertion point in 100 intact orbits of 50 cadavers. The width, location, and shape of 4 rectus EOMs insertions were measured. The insertional shapes were classified into 6 categories: straight, oblique, convex, oblique-convex, concave, and nonspecific types. Results: The most common types of insertional shapes were superior rectus muscle, oblique type (34%); inferior rectus muscle, oblique type (7%); lateral rectus muscle, concave type (41%); and medial rectus muscle, straight type (37%). The distance from the limbus to insertion and the width of rectus EOMs were almost symmetrical between the left and right eyes of the paired specimens. However, the insertional shapes were different in 46% of the superior rectus, 56% of the inferior rectus, 58% of the lateral rectus, and 46% of the medial rectus muscles. In a given individual, 49 individuals demonstrated asymmetric insertional shapes in at least 1 rectus EOM in both eyes. Conclusions: Ocular surgeons should consider the possibility of differences in the insertional shape of rectus EOMs between the left and right eyes, especially when performing rectus EOM recession.
An Efficient WSN Simulator for GPU-Based Node Performance

In wireless sensor network, when these sensors are wrongly placed in an observation region, they can quickly run out of batteries or be disconnected. These incidents may result in huge losses in terms of sensing data from numerous sensors and their costs. For this reason, a number of simulators have been developed as tools for effective design and verification before the actual arrangement of sensors. While a number of simulators have been developed, simulation results can be fairly limited and the execution speed can be markedly slow depending on the function of each simulator. In this regard, to improve the performance of existing simulators, this research aimed to develop a parallel calculation simulator for independent sensor (PCSIS) that enables users to selectively use the GPU mode and, based on this mode, enables parallel and independent operations by matching GPU with many cores in order to resolve the slowdown of the execution speed when numerous sensor nodes are used for simulations. The PCSIS supports the GPU mode in an environment that allows the operation of compute unified device architecture (CUDA) and performs the parallel simulation calculation of multiple sensors using the mode within a short period of time.
Alterations of acoustic features of 50 kHz vocalizations by nicotine and phencyclidine in rats

Ultrasonic vocalizations are widely used to examine affective states in rats, yet relatively few studies explore the acoustic features of vocalizations, especially in relation to drug exposure, and no studies have explored alterations in acoustic features over time. The goal of this study was to examine nicotine- and phencyclidine-induced alterations of bandwidth, duration, and frequency of 50 kHz vocalizations. The minimum and maximum frequency, bandwidth, and duration of calls were examined after 7 days of daily subcutaneous administration of phencyclidine (2.0 mg/kg) and nicotine (0.2 and 0.4 mg/kg) in male Sprague-Dawley rats. Bandwidth was significantly decreased in rats treated with both nicotine (0.2 and 0.4 mg/kg) and phencyclidine. Maximum frequency was lowest on the first day of exposure compared with all other days and was not altered by drug exposure. Call duration was not affected by time or drug exposure. These findings suggest the importance of studying alterations in acoustic features in time, especially those induced by drug exposure.
EagleEye: Entity-centric business intelligence for smarter decisions

This paper describes EagleEye, which is an intelligent system that provides business intelligence through advanced data mining and text analytics. Unlike traditional search engines, EagleEye is entity oriented, and an entity can be an organization, a person, or a place. Given an entity name, the basic function of EagleEye is to generate a consolidated view of the entity information it gathers from many disparate data sources and to organize and categorize it, and automatically detect entity relationships. EagleEye can also analyze the opinions of entities, evaluate whether they are positive or negative, and provide insight into many aspects of consumer sentiment toward product brands. This type of information can enable enterprises to manage the reputation of their brands and to respond more quickly to changes in the marketplace. We present the key technologies--such as entity-name grouping, entity-relation extraction, and entity-oriented opinion mining--that were developed to support these functions. EagleEye has been successfully deployed to a number of clients across a variety of industries in China. Several case studies are presented to demonstrate in practice the capability and business value of EagleEye.
Early and long-term results of aortic valve sparing aortic root reimplantation surgery for bicuspid and tricuspid aortic valves

Introduction: To evaluate early and long-term clinical outcomes following aortic valve sparing aortic root reimplantation surgery in patients with leaking bicuspid and tricuspid aortic valves. Methods: The study consisted of 92 consecutive adult patients (tricuspid aortic valve group = 63 and bicuspid aortic valve group = 29) who underwent aortic valve sparing aortic root reimplantation surgery with or without aortic cusp repair for dilatation of the aortic root and/or aortic valve regurgitation at our institution from April 2004 to October 2016. Clinical outcomes were investigated using Kaplan–Meier and log-rank tests between groups. Results: The follow-up was 100% complete with a mean time of 5.3 ± 3.3 years. The 30-day in-hospital mortality was 3.1% in tricuspid aortic valve group and 3.4% in bicuspid aortic valve group patients. The overall survival rates at 10 years did not differ between bicuspid aortic valve and tricuspid aortic valve patient groups (96.6 ± 3.3% vs. 90.3 ± 4.2%, p = 0.3). Freedom from recurrent aortic valve regurgitation (>2+) at 10 years was 90.5 ± 4.1% in tricuspid aortic valve group and 75.7 ± 8.7% in bicuspid aortic valve group (p = 0.06). Freedom from aortic valve reoperation at 10 years was 100% in tricuspid aortic valve group and 83.9 ± 7.4% in bicuspid aortic valve group (p = 0.002). Conclusion: Aortic valve sparing aortic root reimplantation surgery is a safe and efficient technique, providing acceptable long-term survival with low rates of valve-related complications in both tricuspid aortic valve and bicuspid aortic valve patient groups. However, aortic valve reoperation rates at 10 years follow-up were higher in bicuspid aortic valve group patients compared to tricuspid aortic valve group patients.
Identifying cases of metastatic prostate cancer using machine learning on electronic health records

Cancer stage is rarely captured in structured form in the electronic health record (EHR). We evaluate the performance of a classifier, trained on structured EHR data, in identifying prostate cancer patients with metastatic disease. Using EHR data for a cohort of 5,861 prostate cancer patients mapped to the Observational Health Data Sciences and Informatics (OHDSI) data model, we constructed feature vectors containing frequency counts of conditions, procedures, medications, observations and laboratory values. Staging information from the California Cancer Registry was used as the ground-truth. For identifying patients with metastatic disease, a random forest model achieved precision and recall of 0.90, 0.40 using data within 12 months of diagnosis. This compared to precision 0.33, recall 0.54 for an ICD code-based query. High-precision classifiers using hundreds of structured data elements significantly outperform ICD queries, and may assist in identifying cohorts for observational research or clinical trial matching.
Give me just a little more time: effects of alcohol on the failure and recovery of cognitive control.

Numerous externalizing behaviors, from aggression to risk taking to drug abuse, stem from impaired cognitive control, including that brought about by the acute effects of alcohol. Although research generally indicates that alcohol impairs cognitive abilities, a close examination of the literature suggests that alcohol's effects are quite variable and likely depend on a number of contextual factors. The purpose of the current study was to characterize the effects of alcohol on cognitive control in terms of neural and behavioral responses to successful and unsuccessful control attempts. Participants were randomly assigned to consume an alcohol (0.80 g/kg ETOH), placebo, or nonalcoholic control beverage prior to completing a cognitive control (flanker) task while event-related brain potentials were recorded. Alcohol reduced the amplitude of the error-related negativity on error trials and increased the posterror compatibility effect in response time. Of particular interest, neural indices of conflict monitoring and performance adjustment (frontal slow wave) were attenuated by alcohol, but only on trials following errors. These functions had recovered, however, by 2 trials after an error. These findings suggest that alcohol's effects on cognitive control are best characterized as impaired (or delayed) recovery following control failures. Implications of these findings for understanding alcohol's effects on behavioral undercontrol are discussed.
Chromosome polymorphisms track trans‐Atlantic divergence and secondary contact in Atlantic salmon

Pleistocene glaciations drove repeated range contractions and expansions shaping contemporary intraspecific diversity. Atlantic salmon (Salmo salar) in the western and eastern Atlantic diverged >600,000 years before present, with the two lineages isolated in different southern refugia during glacial maxima, driving trans‐Atlantic genomic and karyotypic divergence. Here, we investigate the genomic consequences of glacial isolation and trans‐Atlantic secondary contact using 108,870 single nucleotide polymorphisms genotyped in 80 North American and European populations. Throughout North America, we identified extensive interindividual variation and discrete linkage blocks within and between chromosomes with known trans‐Atlantic differences in rearrangements: Ssa01/Ssa23 translocation and Ssa08/Ssa29 fusion. Spatial genetic analyses suggest independence of rearrangements, with Ssa01/Ssa23 showing high European introgression (>50%) in northern populations indicative of post‐glacial trans‐Atlantic secondary contact, contrasting with low European ancestry genome‐wide (3%). Ssa08/Ssa29 showed greater intrapopulation diversity, suggesting a derived chromosome fusion polymorphism that evolved within North America. Evidence of potential selection on both genomic regions suggests that the adaptive role of rearrangements warrants further investigation in Atlantic salmon. Our study highlights how Pleistocene glaciations can influence large‐scale intraspecific variation in genomic architecture of northern species.
Towards the best kidney failure prediction tool: a systematic review and selection aid

Abstract Background Prediction tools that identify chronic kidney disease (CKD) patients at a high risk of developing kidney failure have the potential for great clinical value, but limited uptake. The aim of the current study is to systematically review all available models predicting kidney failure in CKD patients, organize empirical evidence on their validity and ultimately provide guidance in the interpretation and uptake of these tools. Methods PubMed and EMBASE were searched for relevant articles. Titles, abstracts and full-text articles were sequentially screened for inclusion by two independent researchers. Data on study design, model development and performance were extracted. The risk of bias and clinical usefulness were assessed and combined in order to provide recommendations on which models to use. Results Of 2183 screened studies, a total of 42 studies were included in the current review. Most studies showed high discriminatory capacity and the included predictors had large overlap. Overall, the risk of bias was high. Slightly less than half the studies (48%) presented enough detail for the use of their prediction tool in practice and few models were externally validated. Conclusions The current systematic review may be used as a tool to select the most appropriate and robust prognostic model for various settings. Although some models showed great potential, many lacked clinical relevance due to being developed in a prevalent patient population with a wide range of disease severity. Future research efforts should focus on external validation and impact assessment in clinically relevant patient populations.
Professionals’ views on the use of smartphone technology to support children and adolescents with memory impairment due to acquired brain injury

Abstract Purpose To identify from a health-care professionals’ perspective whether smartphones are used by children and adolescents with acquired brain injury as memory aids; what factors predict smartphone use and what barriers prevent the use of smartphones as memory aids by children and adolescents. Method A cross-sectional online survey was undertaken with 88 health-care professionals working with children and adolescents with brain injury. Results Children and adolescents with brain injury were reported to use smartphones as memory aids by 75% of professionals. However, only 42% of professionals helped their clients to use smartphones. The only factor that significantly predicted reported smartphone use was the professionals’ positive attitudes toward assistive technology. Several barriers to using smartphones as memory aids were identified, including the poor accessibility of devices and cost of devices. Conclusion Many children and adolescents with brain injury are already using smartphones as memory aids but this is often not facilitated by professionals. Improving the attitudes of professionals toward using smartphones as assistive technology could help to increase smartphone use in rehabilitation. Implications for Rehabilitation Smartphones could be incorporated into rehabilitation programs for young people with brain injury as socially acceptable compensatory aids. Further training and support for professionals on smartphones as compensatory aids could increase professionals’ confidence and attitudes in facilitating the use of smartphones as memory aids. Accessibility could be enhanced by the development of a smartphone application specifically designed to be used by young people with brain injury.
Chaotic particle swarm optimization for optimal design of PID controllers in industrial systems

Proportional integral derivative (PID) controllers are widely used in industrial control processes since they are simple and easy to implement and act as an effective measure to manipulate the dynamic properties of industry systems. Carrying out the optimal design of the PID controllers is an indispensable constituent of the premises of highly precious control of these systems. In order to solve the problem of designing the parameters of the PID controllers more effectively, we bring forward a chaotic particle swarm optimization (CPSO) approach which we call CPIDSO. In this approach, we introduce the combination of chaotic logistic dynamics, hierarchical inertia weight, enhancement learning strategy, mutation mechanism and a proportional integral derivative (PID) controller. The chaotic logistic map is used in the substitution of the two random parameters affecting the convergence behavior. The hierarchical inertia weight coefficients are determined in accordance with the present fitness values of the local best positions so as to adaptively expand the particles' search space. The PID controller and enhancement learning strategy are simultaneously incorporated into standard PSO (SPSO) to efficiently enhance the particles' local and global search exploration and exploitation abilities. For performance validation of CPIDSO, CPIDSO, together with other algorithms like chaotic catfish PSO (CCPSO), genetic algorithm (GA) and PSO, is exploited to design the parameters of a PID controller in a Kalman filter based cybernetic system. The simulation results illustrate that CPIDSO exhibits better performance than other algorithms and yields the best result in the parameter optimization design of the system.
Assessment of Genotoxicity of Levosimendan in Human Cultured Lymphocytes.

BACKGROUND AND OBJECTIVE Levosimendan is a positive inotropic and a vasodilator agent with pleotropic characteristics that include antioxidation, anti-inflammation and smooth muscle vasodilation. METHODS In this study, the effects of levosimendan (0, 0.1, 1, 10, and 20 µg/ml) on oxidative DNA damage and sister-chromatid exchanges (SCEs) were evaluated in human cultured lymphocytes. RESULTS The results showed that levosimendan increased the frequency of SCEs in all examined concentrations (P<0.01) except for 0.1 µg/ml. On the other hand, levosimendan did not induce oxidative DNA damage as measured by the 8-OHdG biomarker (P > 0.05). In addition, neither mitotic arrest nor proliferation index was affected by levosimendan at all examined doses (P > 0.05). CONCLUSION In conclusion, levosimendan might be associated with increases in sister-chromatid exchanges in cultured human lymphocytes. In vivo studies are required to confirm the present findings.