bluuebunny/crossref_metadata_2025_split huggingface dataset:
A comprehensive comparative assessment of 3D molecular similarity tools in ligand-based virtual screening
Authors: Jiang Zhenla , Xu Jianrong , Yan Aixia , Wang Ling 
Published: May 2021

Abstract
Three-dimensional (3D) molecular similarity, one major ligand-based virtual screening (VS) method, has been widely used in the drug discovery process. A variety of 3D molecular similarity tools have been developed in recent decades. In this study, we assessed a panel of 15 3D molecular similarity programs against the DUD-E and LIT-PCBA datasets, including commercial ROCS and Phase, in terms of screening power and scaffold-hopping power. The results revealed that (1) SHAFTS, LS-align, Phase Shape_Pharm and LIGSIFT showed the best VS capability in terms of screening power. Some 3D similarity tools available to academia can yield relatively better VS performance than commercial ROCS and Phase software. (2) Current 3D similarity VS tools exhibit a considerable ability to capture actives with new chemotypes in terms of scaffold hopping. (3) Multiple conformers relative to single conformations will generally improve VS performance for most 3D similarity tools, with marginal improvement observed in area under the receiving operator characteristic curve values, enrichment factor in the top 1% and hit rate in the top 1% values showed larger improvement. Moreover, redundancy and complementarity analyses of hit lists from different query seeds and different 3D similarity VS tools showed that the combination of different query seeds and/or different 3D similarity tools in VS campaigns retrieved more (and more diverse) active molecules. These findings provide useful information for guiding choices of the optimal 3D molecular similarity tools for VS practices and designing possible combination strategies to discover more diverse active compounds.
NAD+ deficiency and mitochondrial dysfunction in granulosa cells of women with polycystic ovary syndrome‡
Authors: Wang Yujiao , Yang Qingling , Wang Huan , Zhu Jing , Cong Luping , Li Hui , Sun Yingpu 
Published: May 2021

Abstract
Polycystic ovary syndrome (PCOS) is a prevalent heterogeneous endocrine disorder characterized by ovulation dysfunction, androgen excess, ovarian polycystic changes, insulin resistance, and infertility. Although underlying mechanisms for PCOS are still unknown, inflammation and mitochondrial dysfunction in granulosa cells (GCs) of PCOS patients have been reported. Here, we found that Nicotinamide Adenine Dinucleotide (NAD+) levels in GCs of PCOS patients was significantly decreased when compared with controls. Also, we found that higher expression of inflammation factors, increased reactive oxygen species (ROS) accumulation, lower adenosine triphosphate (ATP) generation, and decreased mitochondrial membrane potential, as well as abnormal mitochondrial dynamics in GCs of PCOS patients. In addition, the NAD+ levels were decreased after activation of inflammation in human granulosa-like tumor cell line (KGN) treated by Lipopolysaccharide (LPS). However, supplementation of nicotinamide riboside (NR), a NAD+ precursor, could largely restore the NAD+ content, reduce ROS levels and improve mitochondrial function demonstrated by increased mitochondrial membrane potential and ATP generation in LPS-treated KGN cells. Our data suggested that inflammation decreased NAD+ levels in GCs of PCOS patients, while supplementation of NR could restore NAD+ levels and alleviated mitochondrial dysfunction in GCs of PCOS patients.
Variation in the natural frequency of stamens in six morphologically diverse, buzz-pollinated, heterantherousSolanumtaxa and its relationship to bee vibrations
Authors: Nunes Carlos Eduardo Pereira , Nevard Lucy , Montealegre-Z Fernando , Vallejo-Marín Mario 
Published: May 2021

AbstractDuring buzz pollination, bees use vibrations to remove pollen from flowers. Vibrations at the natural frequency of pollen-carrying stamens are amplified through resonance, resulting in higher amplitude vibrations. Because pollen release depends on vibration amplitude, bees could increase pollen removal by vibrating at the natural frequency of stamens. However, few studies have characterized the natural frequencies of stamens and compared them to the frequencies of buzz-pollinating bees. We use laser Doppler vibrometry to characterize natural frequencies of stamens of six morphologically diverse, buzz-pollinated, heterantherous Solanum taxa and compare the frequency of bumblebee buzzes produced on two Solanum spp. with different natural frequencies. We found that stamen morphology and plant identity explain variation in their natural frequency. The natural frequencies of the stamens in the studied Solanum taxa fell between 45 and 295 Hz; in five out of six taxa the frequencies were &lt; 190 Hz, which only partly overlaps floral vibrations of buzz-pollinating bees. We show that captive bumblebees produce vibrations at a frequency of 345 Hz and do not change their floral vibrations to match the natural frequency of the visited flowers. Our results suggest that pollen release induced by vibrating stamens at their natural frequencies might only play a role in a subset of buzz pollination interactions.
Gut microbiome alpha-diversity is not a marker of Parkinson’s disease and multiple sclerosis
Authors: Plassais Jonathan , Gbikpi-Benissan Guillaume , Figarol Marine , Scheperjans Filip , Gorochov Guy , Derkinderen Pascal , Cervino Alessandra C L 
Published: May 2021

Abstract
The gut–brain axis may play a central role in the pathogenesis of neurological disorders. Dozens of case–control studies have been carried out to identify bacterial markers by the use of targeted metagenomics. Alterations of several taxonomic profiles have been confirmed across several populations, however, no consensus has been made regarding alpha-diversity. A recent publication has described and validated a novel method based on richness and evenness measures of the gut microbiome in order to reduce the complexity and multiplicity of alpha-diversity indices. We used these recently described richness and evenness composite measures to investigate the potential link between gut microbiome alpha-diversity and neurological disorders and to determine to what extent it could be used as a marker to diagnose neurological disorders from stool samples. We performed an exhaustive review of the literature to identify original published clinical studies including 16S rRNA gene sequencing on Parkinson’s disease, multiple Sclerosis and Alzheimer’s disease. Richness and evenness factors loadings were quantified from sequencing files in addition with the Shannon diversity index. For each disease, we performed a meta-analysis comparing the indices between patients and healthy controls. Seven studies were meta-analysed for Parkinson’s disease, corresponding to 1067 subjects (631 Parkinson’s Disease/436 healthy controls). Five studies were meta-analysed for multiple sclerosis, corresponding to 303 subjects (164 Multiple Sclerosis/139 healthy controls). For Alzheimer’s disease, the meta-analysis was not done as only two studies matched our criteria. Neither richness nor evenness was significantly altered in Parkinson’s disease and multiple sclerosis patients in comparison to healthy controls (P-value &gt; 0.05). Shannon index was neither associated with neurological disorders (P-value &gt; 0.05). After adjusting for age and sex, none of the alpha-diversity measures were associated with Parkinson’s Disease. This is the first report investigating systematically alpha-diversity and its potential link to neurological disorders. Our study has demonstrated that unlike in other gastro-intestinal, immune and metabolic disorders, loss of bacterial diversity is not associated with Parkinson’s disease and multiple sclerosis.
A case report of cocaine abuse, acute coronary syndrome, and eroded plaque: stent or not stent?
Authors: Muñoz Pousa Isabel , Hernández Ubaldo , Jiménez Díaz Victor A 
Published: May 2021

Abstract

Background
Intracoronary imaging techniques have allowed characterizing atherosclerotic plaques morphologically in patients with the acute coronary syndrome (ACS). Although the main feature described is plaque rupture, the use of optical coherence tomography has made it possible to objectify that the eroded plaque is not uncommon in this setting.

Case summary
We presented a case of a 45-year-old man with active smoking and cocaine user, admitted to the emergency department for chest pain. The electrocardiogram showed ST-segment elevation myocardial infarction (STEMI) in the inferior leads. Emergent coronary angiography was performed, showing thrombotic occlusion of mid-distal right coronary artery. After successful thromboaspiration, no areas of significant angiographic stenosis were observed. Optical coherence tomography imaging at the occlusion site revealed an eroded plaque and a remaining small thrombusburden. Conservative management without stent implantation was decided. Treatments consisted of an acute phase glycoprotein IIb/IIIa inhibitor and subsequently dual antiplatelet therapy with Aspirin (ASA) and Ticagrelor 90 mg b.i.d. for 12 months. The patient remains asymptomatic and uneventful at 9-month follow-up.

Discussion
Young age, history of active smoking, and cocaine use are common clinical features in patients with ACS due to an eroded plaque. These patients frequently display a STEMI with the involvement of a single coronary vessel. Optical coherence tomography imaging aids to a precise diagnosis and to define a proper treatment.
Prediction of right ventricular failure after left ventricular assist device implantation in patients with heart failure: a meta-analysis comparing echocardiographic parameters
Authors: Chriqui Louis-Emmanuel , Monney Pierre , Kirsch Matthias , Tozzi Piergiorgio 
Published: May 2021

Abstract OBJECTIVESBetween 10% and 40% of patients who receive a left ventricular assistance device (LVAD) suffer from right ventricular failure (RVF) shortly after the device is implanted. Patients with post-LVAD RVF tend to have poor outcomes. Only a few predictive factors concerning the right ventricle (RV) have been investigated. Our goal was to search for non-invasive variables that correlate with RV function, focusing on echocardiographic parameters of the RV.METHODSWe selected 3 parameters: tricuspid annular plane systolic excursion, right ventricular fractional area change and right ventricular global longitudinal strain. We searched the literature and pooled relevant studies in a meta-analysis. Finally, we performed a statistical analysis to confirm whether each parameter was a reliable predictor of RVF after LVAD implantation.RESULTSWe retained 19 articles involving a total of 1561 patients. We found a pooled standardized mean deviation of −0.13 cm for the tricuspid annular plane systolic excursion, with the lower and upper tails of −0.21 and −0.04 cm, respectively. Concerning the right ventricular fractional area change, the averaged standardized mean deviation was equal to −2.61%, with the lower and upper extremities of −4.12% and −1.09%, respectively. Finally, regarding the global longitudinal strain, the standardized mean deviation was equal to −2.06% with an uncertainty value between −3.23% and −0.88%.CONCLUSIONSThe tricuspid annular plane systolic excursion could be a reliable parameter in RVF prediction. The right ventricular fractional area change and global longitudinal strain are likely to be stronger predictors of RVF after LVAD implantation. Prospective studies should be carried out to confirm this observation.
Evaluating the optimization of the use of sedating antihistamines in a community pharmacy: a retrospective quality improvement study in Singapore
Authors: Kua Chong-Han , Lee Shawn Rong En , Cheng Sarah Shi Theng , Lin Joanne Fang Yun , Wang Hui , Lee Grace Wai Fong 
Published: May 2021

Abstract

Objectives
This study aimed to retrospectively assess whether community pharmacy customers accepted the pharmacist’s recommendations for the selection of an antihistamine based on medicine optimization guidelines.

Methods
A retrospective study was conducted on the implementation of an antihistamine use optimization guide for patients who were seeking first-generation antihistamines between July and December 2019 across forty-five community pharmacies in Singapore. The primary outcome measure was the acceptance rate of ceasing or substituting first-generation antihistamine with a second-generation antihistamine. Secondary measures included the reduction in types of first-generation antihistamines used, adverse drug-related events reported, intended use of antihistamines and the types of recommendations.

Key findings
During the study period, 2328 patients fulfilled the inclusion criteria, out of which 523 patients agreed to optimize their use of sedating first-generation antihistamines. Chlorpheniramine (95.2%) was the most widely accepted first-generation antihistamine for optimization, with 59.6% of the users experiencing adverse events, the most common being drowsiness (53.2%). The main indication of use was allergic conditions (allergic rhinitis or atopic dermatitis) (70.3%). After implementation of the guide, most interventions were direct substitution (72.8%) with a less-sedating antihistamine, followed by gradual tapering (22.6%). Loratadine, a second-generation antihistamine, was most frequently (51.4%) used to substitute first-generation antihistamines. The optimization guide can potentially reduce adverse effects in 59.6% (297 patients) of chlorpheniramine users, which were mainly drowsiness (265 patients; 53.2%) and dry mouth (14 patients; 2.8%).

Conclusions
This study highlighted the importance of assessing and reducing potentially inappropriate first-generation antihistamine self-use and that a guided approach and substitution with less-sedating antihistamines can be employed in the community pharmacy setting.
Transpiration efficiency: insights from comparisons of C4 cereal species
Authors: Vadez Vincent , Choudhary Sunita , Kholová Jana , Hash C Tom , Srivastava Rakesh , Kumar A Ashok , Prandavada Anand , Anjaiah Mukkera 
Published: May 2021

Abstract
We have previously reported that there is a tight link between high transpiration efficiency (TE; shoot biomass per unit water transpired) and restriction of transpiration under high vapor pressure deficit (VPD). In this study, we examine other factors affecting TE among major C4 cereals, namely species’ differences, soil type, and source–sink relationships. We found that TE in maize (10 genotypes) was higher overall than in pearl millet (10 genotypes), and somewhat higher than in sorghum (16 genotypes). Overall, transpiration efficiency was higher in high-clay than in sandy soil under high VPD, but the effect was species-dependent with maize showing large variations in TE and yield across different soil types whilst pearl millet showed no variation in TE. This suggested that species fitness was specific to soil type. Removal of cobs drastically decreased TE in maize under high VPD, but removal of panicles did not have the same effect in pearl millet, suggesting that source–sink balance also drove variations in TE. We interpret the differences in TE between species as being accounted for by differences in the capacity to restrict transpiration under high VPD, with breeding history possibly having favored the source–sink balance in maize. This suggests that there is also scope to increase TE in pearl millet and sorghum through breeding. With regards to soil conditions, our results indicate that it appears to be critical to consider hydraulic characteristics and the root system together in order to better understand stomatal regulation and restriction of transpiration under high VPD. Finally, our results highlight the importance of sink strength in regulating transpiration/photosynthesis, and hence in influencing TE.
Validation of a Machine Learning Model for Early Shock Detection
Authors: Pinevich Yuliya , Amos-Binks Adam , Burris Christie S , Rule Gregory , Bogojevic Marija , Flint Isaac , Pickering Brian W , Nemeth Christopher P , Herasevich Vitaly 
Published: May 2021

ABSTRACT

Objectives
The objectives of this study were to test in real time a Trauma Triage, Treatment, and Training Decision Support (4TDS) machine learning (ML) model of shock detection in a prospective silent trial, and to evaluate specificity, sensitivity, and other estimates of diagnostic performance compared to the gold standard of electronic medical records (EMRs) review.

Design
We performed a single-center diagnostic performance study.

Patients and setting
A prospective cohort consisted of consecutive patients aged 18 years and older who were admitted from May 1 through September 30, 2020 to six Mayo Clinic intensive care units (ICUs) and five progressive care units.

Measurements and main results
During the study time, 5,384 out of 6,630 hospital admissions were eligible. During the same period, the 4TDS shock model sent 825 alerts and 632 were eligible. Among 632 hospital admissions with alerts, 287 were screened positive and 345 were negative. Among 4,752 hospital admissions without alerts, 78 were screened positive and 4,674 were negative. The area under the receiver operating characteristics curve for the 4TDS shock model was 0.86 (95% CI 0.85-0.87%). The 4TDS shock model demonstrated a sensitivity of 78.6% (95% CI 74.1-82.7%) and a specificity of 93.1% (95% CI 92.4-93.8%). The model showed a positive predictive value of 45.4% (95% CI 42.6-48.3%) and a negative predictive value of 98.4% (95% CI 98-98.6%).

Conclusions
We successfully validated an ML model to detect circulatory shock in a prospective observational study. The model used only vital signs and showed moderate performance compared to the gold standard of clinician EMR review when applied to an ICU patient cohort.
Brain Function Changes Induced by Intermittent Sequential Pneumatic Compression in Patients With Stroke as Assessed by Functional Near-Infrared Spectroscopy
Authors: Xie Hui , Xu Gongcheng , Huo Congcong , Li Wenhao , Zhao Haihong , Lv Zeping , Li Zengyong 
Published: May 2021

Abstract

Objective
Intermittent sequential pneumatic compression (ISPC) can effectively promote cerebral perfusion and collateral blood supply in patients with stroke. However, the effects of ISPC on cerebral oscillations are still unclear.

Methods
The tissue concentration of oxyhemoglobin and deoxyhemoglobin oscillations were measured by functional near-infrared spectroscopy under resting and ISPC conditions in 27 right-handed adult patients with stroke. Five characteristic frequency signals (I, 0.6–2 Hz; II, 0.145–0.6 Hz; III, 0.052–0.145 Hz; IV, 0.021–0.052 Hz; and V, 0.0095–0.021 Hz) were identified using the wavelet method. The wavelet amplitude (WA) and laterality index (LI) were calculated to describe the frequency-specific cortical activities.

Results
The ISPC state of patients with ischemic stroke showed significantly increased WA values of the ipsilesional motor cortex (MC) in the frequency intervals III (F37 = 8.017), IV (F37 = 6.347), and V (F37 = 5.538). There was no significant difference in the WA values in the ISPC state compared with the resting state in patients with hemorrhagic stroke. Also, the LI values of the prefrontal cortex and MC in patients decreased more obviously in the ISPC state than in the resting state despite no significant difference.

Conclusion
The significantly increased WA values in the frequency intervals III, IV, and V in the MC of patients with ischemic stroke might be related to cortical activity in the MC in addition to increased cerebral perfusion. The decreased LI values in the prefrontal cortex and MC indicated that the ISPC may have had a positive effect on the functional rehabilitation of these regions.

Impact
This study provides a method for assessing the effects of ISPC on cerebral oscillations, and the results benefit the optimization of ISPC parameters in personalized treatment for the functional recovery of patients with stroke.
Effects of drying and providing supplemental oxygen to piglets at birth on rectal temperature over the first 24 h after birth
Authors: Vande Pol Katherine D , Tolosa Andres F , Bautista Raphael O , Willard Naomi C , Gates Richard S , Shull Caleb M , Brown Catherine B , Alencar Stephan A S , Lents Clay A , Ellis Michael 
Published: May 2021

AbstractNeonatal piglets can experience both a decrease in body temperature and hypoxia, increasing risks for pre-weaning mortality. This research evaluated the effects of drying and providing supplemental oxygen to newborn piglets on rectal temperature (RT) over the first 24 h after birth. The study used a CRD with three Intervention Treatments (IT; applied at birth): Control (no intervention), Drying (dried using a desiccant), Oxygen [dried using a desiccant and placed in a chamber (at 40% oxygen concentration) for 20 min]. A total of 42 litters (485 piglets) were randomly allotted to treatments at the start of farrowing. At birth, each piglet was given a numbered ear tag, weighed, and the treatment was applied; RT was measured at 0, 20, 30, 45, 60, 120, and 1440 min after birth. Blood was collected from one piglet from each birth weight quartile within each litter at 24 h after birth to measure plasma immunocrit concentration. There was no effect (P &gt; 0.05) of IT on piglet RT at 0 or 1440 min after birth. Between 20 and 60 min after birth, piglet RT was lower (P ≤ 0.05) for the Control than the Drying treatment, with the Oxygen treatment being intermediate and different (P ≤ 0.05) from the other two IT. The effect of piglet birth weight on responses to IT were evaluated by classifying piglets into Birth Weight Categories (BWC): Light (&lt;1.0 kg), Medium (1.0 to 1.5 kg), or Heavy (&gt;1.5 kg). There were IT by BWC interactions (P ≤ 0.05) for piglet RT at all measurement times between 20 and 120 min after birth. Relative to the Control, the effects of the Drying and Oxygen treatments on RT were greater (P ≤ 0.05) for Light than heavier piglets. Plasma immunocrit concentrations tended (P = 0.07) to be greater for piglets on the Control treatment compared to the other two IT and were lower (P ≤ 0.05) for Light than Heavy piglets, with Medium piglets being intermediate and different (P ≤ 0.05) to the other BWC. In conclusion, drying piglets at birth reduced the extent and duration of RT decline in piglets in the early postnatal period compared to undried piglets, especially for those of low birth weight. However, the combination of drying and placing piglets in an oxygen-rich environment provided no additional benefit over drying alone.
The multisystem inflammatory syndrome in children and its association to SARS-CoV-2
Authors: Piekarski Florian , Steinbicker Andrea U. , Armann Jakob P. 
Published: May 2021

Purpose of review
Multisystem inflammatory syndrome in children (MIS-C)/pediatric inflammatory multisystem syndrome (PIMS) is a new and serious disease that occurs in temporal association with severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) infection. We describe the clinical presentation, diagnosis, and treatment recommendations.

Recent finding
To date, no randomized prospective studies have been published; recommendations are based on some observational studies, case reports, and expert opinions. The article provides an overview of the most important publications, presents the current results of the German Registry for PIMS and expert recommendations for treatment.

Summary
MIS-C PIMS is a new syndrome that is associated with a variety of virus infections, and also with SARS-CoV-2. The main characteristics are fever, multiple organ dysfunction due to a hyper-inflammatory state. In particular, cardiac dysfunction and severe shock. A high proportion of patients require intensive medical care, but the absolute number of children with SARS-CoV-2 MIS-C is low. Medical therapy is based on pathophysiologic considerations and is not evidence-based. Immunoglobulins, steroids and biologics are used and lead to effective treatment. Therefore, the mortality rate is very low. Patients usually recover within days, sequelae are reported only in a minority of cases.