bluuebunny/crossref_metadata_2025_split huggingface dataset:
Toward efficient generation, correction, and properties control of unique drug‐like structures
Authors: Druchok Maksym , Yarish Dzvenymyra , Gurbych Oleksandr , Maksymenko Mykola 
Published: February 2021

AbstractEfficient design and screening of the novel molecules is a major challenge in drug and material design. This paper focuses on a multi‐stage pipeline, in which several deep neural network models are combined to map discrete molecular representations into continuous vector space to later generate from it new molecular structures with desired properties. Here, the Attention‐based Sequence‐to‐Sequence model is added to “spellcheck” and correct generated structures, while the oversampling in the continuous space allows generating candidate structures with desired distribution for properties and molecular descriptors, even for a small reference datasets. We further use computer simulation to validate the desired properties in the numerical experiment. With the focus on the drug design, such a pipeline allows generating novel structures with a control of Synthetic Accessibility Score and a series of metrics that assess the drug‐likeliness. Our code is available at https://github.com/SoftServeInc/novel-molecule-generation.
Synthesis of hydantoin alkynes through palladium‐catalyzed reaction, antibacterial evaluation, and molecular docking studies
Authors: Keivanloo Ali , Lashkari Saeed , Sepehri Saghi , Bakherad Mohammad , Abbaspour Sima 
Published: February 2021

AbstractNovel 3‐(3‐(aryl)prop‐2‐yn‐1‐yl)‐5,5‐diphenylimidazolidine‐2,4‐diones were synthesized through the reaction of 5,5‐diphenyl‐3‐(prop‐2‐yn‐1‐yl)imidazolidine‐2,4‐dione and aryl iodides in the presence of a palladium‐copper catalytic in CH3CN at room temperature. All prepared compounds were examined against the two bacterial strains, Micrococcus luteus and Pseudomonas aeruginosa and subjected by molecular docking studies. The in silico study carried out to predict the conformation of the examined compounds recommended that these compounds could bind noticeably to key the residues at the active site of dihydropteroate synthase. The interactive, biochemical, and in silico studies were in concordance with each other.
Differential diagnosis of coronavirus disease 2019 pneumonia or influenza A pneumonia by clinical characteristics and laboratory findings
Authors: Lv Ding‐feng , Ying Qi‐ming , He Yi‐wen , Liang Jun , Zhang Ji‐hong , Lu Bei‐bei , Qian Guo‐qing , Chu Jin‐guo , Weng Xing‐bei , Chen Xue‐qin , Mu Qi‐tian 
Published: February 2021

AbstractBackgroundPneumonia caused by the 2019 novel Coronavirus (COVID‐2019) shares overlapping signs and symptoms, laboratory findings, imaging features with influenza A pneumonia. We aimed to identify their clinical characteristics to help early diagnosis.MethodsWe retrospectively retrieved data for laboratory‐confirmed patients admitted with COVID‐19–induced or influenza A–induced pneumonia from electronic medical records in Ningbo First Hospital, China. We recorded patients' epidemiological and clinical features, as well as radiologic and laboratory findings.ResultsThe median age of influenza A cohort was higher and it exhibited higher temperature and higher proportion of pleural effusion. COVID‐19 cohort exhibited higher proportions of fatigue, diarrhea and ground‐glass opacity and higher levels of lymphocyte percentage, absolute lymphocyte count, red‐cell count, hemoglobin and albumin and presented lower levels of monocytes, c‐reactive protein, aspartate aminotransferase, alkaline phosphatase, serum creatinine. Multivariate logistic regression analyses showed that fatigue, ground‐glass opacity, and higher level of albumin were independent risk factors for COVID‐19 pneumonia, while older age, higher temperature, and higher level of monocyte count were independent risk factors for influenza A pneumonia.ConclusionsIn terms of COVID‐19 pneumonia and influenza A pneumonia, fatigue, ground‐glass opacity, and higher level of albumin tend to be helpful for diagnosis of COVID‐19 pneumonia, while older age, higher temperature, and higher level of monocyte count tend to be helpful for the diagnosis of influenza A pneumonia.
Therapist and client attitudes toward client independent review of psychotherapy sessions
Authors: King Brittany R. , Boswell James F. 
Published: February 2021

AbstractObjectivesLittle consideration has been given to the possibility that clients may find therapeutic value in reviewing (i.e., watching, listening, or reading transcripts of) their own therapy sessions independently. This study aimed to evaluate prevalence, interest, and preferences in this practice, beliefs regarding potential benefits and concerns, and overall attitudes.MethodsA diverse sample of clients (N = 275) as well as trainee (N = 85) and Master's/doctoral‐level (N = 89) therapists of different therapeutic approaches completed forms online. Descriptive statistics, frequency counts, and one‐way analysis of variance tests were used to analyze the data.ResultsRelatively few clients and therapists have engaged in this practice, but clients report interest in doing so. All participant groups identified several advantages and concerns. Clients rated overall helpfulness and harm significantly higher than therapists.ConclusionClient independent review of sessions may be a promising transdiagnostic and transtheoretical treatment intervention. Future research is needed to evaluate its impact on treatment.
Signaling, metabolism, and cancer: An important relationship for therapeutic intervention
Authors: Vaghari‐Tabari Mostafa , Ferns Gordon A. , Qujeq Durdi , Andevari Ali Nosrati , Sabahi Zahra , Moein Soheila 
Published: February 2021

AbstractIn cancerous cells, significant changes occur in the activity of signaling pathways affecting a wide range of cellular activities ranging from growth and proliferation to apoptosis, invasiveness, and metastasis. Extensive changes also happen with respect to the metabolism of a cancerous cell encompassing a wide range of functions that include: nutrient acquisition, biosynthesis of macromolecules, and energy generation. These changes are important and some therapeutic approaches for treating cancers have focused on targeting the metabolism of cancerous cells. Oncogenes and tumor suppressor genes have a significant effect on the metabolism of cells. There appears to be a close interaction between metabolism and the signaling pathways in a cancerous cell, in which the interaction provides the metabolic needs of a cancerous cell for uncontrolled proliferation, resistance to apoptosis, and metastasis. In this review, we have reviewed the latest findings in this regard and briefly review the most recent research findings regarding targeting the metabolism of cancer cells as a therapeutic approach for treatment of cancer.
Energy deficiency caused by CTPS downregulation in decidua may contribute to pre‐eclampsia by impairing decidualization
Authors: Ma Ke , Li Na , Yan Xingyu , Zhu Yunqing , Zhang Cong 
Published: February 2021

AbstractPre‐eclampsia (PE) is a pregnancy‐related disorder that occurs after 20 weeks of gestation. It seriously affects the health of maternity and the fetus. However, the pathogenesis of PE is still unknown. Decidualization deficiency is considered a contributing factor to the development of PE. CTP synthetase (CTPS) which is the rate‐limiting enzyme in the CTP de novo biosynthesis, is essential for nucleic acid synthesis and cellular energy metabolism, and often appears as cytoophidium in many cell types. Here, we found that the expression of CTPS was significantly downregulated in decidual tissues of patients with severe PE compared with healthy pregnant women. During in vitro decidualization, changes in CTPS were accompanied by opposite fluctuation of the AMPK signaling pathway. Moreover, the downregulation of CTPS by glutamine analogs or CTPS small interfering RNA inhibited the decidualization process and the AMPK signaling pathway. Investigating the underlying mechanism of action by co‐immunoprecipitation coupled with mass spectrometry showed that CTPS interacted with ATP synthase (ATPS) and maintained the content of ATP on Day 3 of decidualization. However, when combined with mitochondrial stress protein STRESS‐70 instead of ATPS, the concentration of ATP on Day 6 of induction was reduced. Corresponding to this, CTPS was mainly distributes in the cytoplasm on Day 3 of induction, while it appeared both in the cytoplasm and the nucleus on Day 6 in decidualized cells, which was similar to that in cells before induction. In summary, we believe that CTPS plays an important role in decidualization by participating in energy metabolism. Abnormal expression of CTPS in decidualization would lead to abnormal decidualization and consequently result in the occurrence of PE.
The composition of the gut microbiome differs among community dwelling older people with good and poor appetite
Authors: Cox Natalie J. , Bowyer Ruth C.E. , Ni Lochlainn Mary , Wells Philippa M. , Roberts Helen C. , Steves Claire J. 
Published: February 2021

AbstractBackgroundAnorexia of ageing is common and important in the development of sarcopenia in older individuals. Links have been proposed between the gut microbiota and sarcopenia. Disordered gut function is also recognized in anorexia of ageing, but how this may relate to resident gut microbiota is unexplored. Understanding this relationship may provide a basis for novel interventions for anorexia of ageing and sarcopenia. This study explores compositional differences of the gut microbiota between community dwelling healthy older adults with good or poor appetite, and associated differences in sarcopenia.MethodsWe assessed appetite by the Simplified Nutritional Appetite Questionnaire (SNAQ) in members of the TwinsUK cohort aged ≥65 years. Using a pool of 776 individuals with existing microbiome data estimated from 16S rRNA sequencing data, we identified 102 cases (SNAQ score < 14) (95% female, mean age 68 years) matched to controls (SNAQ > 14) on body mass index, gender, age, diet, calorie consumption, frailty, antibiotic use, socio‐economic status, and technical variables to minimize confounding microbiota associations. Species abundance and diversity, compositional differences, and paired differences in taxa abundance were compared between cases and controls. Additionally, we compared case and controls for sarcopenia as measured by muscle mass (appendicular lean mass/height2) and strength (chair stand time in seconds).ResultsCases with poor appetite had reduced species richness and diversity of their gut microbiome (adjusted OBSERVED: beta = −0.2,P < 0.001; adjusted SHANNON: beta = −0.17,P = 0.0135), significant compositional differences (adjusted non‐parametric multivariate analysis of variance,P = 0.0095), and significant differences in taxa abundance including reduction of genusLachnospira(logFC = −1.015,q = 0.023). In all‐female subgroup analysis, cases with poor appetite demonstrated reduction in muscle strength (11.03 s vs. 9.26 s,P = 0.02).ConclusionsThis study is the first to observe differences in the composition of gut microbiota between healthy community dwelling older individuals with good and poor appetite. We found female individuals with reduced muscle strength had poor appetite compared with those with normal strength. These associations require further examination to understand causality and mechanisms of interaction, to inform potential strategies targeting the gut microbiota as a novel intervention for anorexia of ageing and sarcopenia.
The influence of light‐curing time on fluoride release, surface topography, and bacterial adhesion in resin‐modified glass ionomer cements: AFM and SEM in vitro study
Authors: Olmos‐Olmos Gabriela , Teutle‐Coyotecatl Bernardo , Román‐Mendez Cristian D. , Carrasco‐Gutiérrez Rosendo , González‐Torres Maykel , Contreras‐Bulnes Rosalía , Rodríguez‐Vilchis Laura E. , de los Angeles Moyaho‐Bernal María 
Published: February 2021

AbstractReinforced glass ionomer cements have been widely used in pediatric dentistry to prevent dental caries. However, the influence of biomaterial light‐curing and its anti‐cariogenic effects remain unclear. This study evaluates the influence of the light‐curing time on fluoride release, surface topography, and bacterial adhesion in two types of resin‐modified glass ionomer cements (RMGICs). One hundred disks were made, and samples were divided into two groups (n = 50 per group), according to each dental material (Vitremer™ and Ketac™ N100), and also divided into different light‐cured times (10, 20, 30, 40, and 60 s). They were placed in phosphate‐buffered saline solution (PBS) to measure the fluoride release. Subsequently, an independent sample of RMGICs per group was examined using atomic force microscopy (AFM). Four disks per group were incubated in a brain heart infusion (BHI) medium that was inoculated with Streptococcus mutans GS5 to evaluate the bacterial adhesion by 3–4, [5‐dimethylthiazol‐2‐yl]‐2,5‐diphenyl tetrazolium bromide cell viability assay (MTT assay). The fluoride release was related to the light‐curing time and gradually decreased as the light‐curing time increased in both materials. Surface topography in Vitremer™ presents more irregular surfaces than Ketac™ N100. For S. mutans adhesion, the smallest number of cells per milliliter (cell/ml) was found at 40 s for Vitremer™ and at 30 s for Ketac™ N100. Thus, the shorter light‐curing times allowed for major fluoride release in both materials. However, the RMGICs showed different patterns of bacterial adhesion according to the brand and light‐curing time.
Synthesis, characterization, and biological screening of metal nanoparticles loaded gum acacia microgels
Authors: Ihsan Junaid , Farooq Muhammad , Khan Muhammad Aslam , Ghani Marvi , Shah Luqman Ali , Saeed Shaukat , Siddiq Mohammad 
Published: February 2021

AbstractWe report novel gum acacia (GA) based microgels composites for multifunctional biomedical application. High yield of spherical GA microgels particles within 5–50 μm size range was obtained via crosslinking the polymer in the reverse micelles of surfactant‐sodium bis (2‐ethylhexyl) sulfosuccinate (NBSS) in gasoline medium. The prepared microgels were then utilized for in situ silver (Ag) and cobalt (Co) nanoparticles (NPs) synthesis to subsequently produce GNAg and GNCo nanocomposite microgels, respectively. Ag and Co NPs of particle of almost less than 40 nm sizes were homogenously distributed over the matrices of the prepared microgels, and therefore, negligible agglomeration effect was observed. Pristine GA microgels, and the nanocomposite microgels were thoroughly characterized through FTIR, DSC, TGA, XRD, SEM, EDS, and TEM. The well‐characterized pristine GA microgels and the nanocomposite microgels were then subjected to multiple in vitro bioassays including antioxidant, antidiabetic, and antimicrobial activities as well as biocompatibility investigation. Our results demonstrate that the prepared nanocomposites in particular GNAg microgels exhibited excellent biomedical properties as compared to pristine GA microgels. Among the prepared samples, GNAg nanocomposites were highly active against Fusarium oxysporum and Aspergillus niger that show 47.73% ± 0.25 inhibition and 32.3% ± 2.0 with IC‐50 of 220 μg ml−1 and 343 μg ml−1, respectively. Moderate antidiabetic activity was also observed for GNAg nanocomposites with considerable inhibition of 15.34% ± 0.20 and 14.7% ± 0.44 for both α‐glucosidase and α‐amylase, respectively. Moreover, excellent antioxidant properties were found for both the GNAg and GNCo nanocomposites as compared to pristine GA microgels. A remarkable biocompatible nature of the nanocomposites in particular GNAg makes the novel GA composites, to be exploited for diverse biomedical applications.
Expanding the phenotype, genotype and biochemical knowledge of ALG3‐CDG
Authors: Alsharhan Hind , Ng Bobby G. , Daniel Earnest James Paul , Friedman Jennifer , Pivnick Eniko K. , Al‐Hashem Amal , Faqeih Eissa Ali , Liu Pengfei , Engelhardt Nicole M. , Keller Kierstin N. , Chen Jie , Mazzeo Pamela A. ,   University of Washington Center for Mendelian Genomics (UW‐CMG), Rosenfeld Jill A. , Bamshad Michael J. , Nickerson Deborah A. , Raymond Kimiyo M. , Freeze Hudson H. , He Miao , Edmondson Andrew C. , Lam Christina 
Published: February 2021

AbstractCongenital disorders of glycosylation (CDGs) are a continuously expanding group of monogenic disorders of glycoprotein and glycolipid biosynthesis that cause multisystem diseases. Individuals with ALG3‐CDG frequently exhibit severe neurological involvement (epilepsy, microcephaly, and hypotonia), ocular anomalies, dysmorphic features, skeletal anomalies, and feeding difficulties. We present 10 unreported individuals diagnosed with ALG3‐CDG based on molecular and biochemical testing with 11 novel variants in ALG3, bringing the total to 40 reported individuals. In addition to the typical multisystem disease seen in ALG3‐CDG, we expand the symptomatology of ALG3‐CDG to now include endocrine abnormalities, neural tube defects, mild aortic root dilatation, immunodeficiency, and renal anomalies. N‐glycan analyses of these individuals showed combined deficiencies of hybrid glycans and glycan extension beyond Man5GlcNAc2 consistent with their truncated lipid‐linked precursor oligosaccharides. This spectrum of N‐glycan changes is unique to ALG3‐CDG. These expanded features of ALG3‐CDG facilitate diagnosis and suggest that optimal management should include baseline endocrine, renal, cardiac, and immunological evaluation at the time of diagnosis and with ongoing monitoring.
Maintenance of gut barrier integrity after injury: Trust your gut microRNAs
Authors: Morris Niya L , Choudhry Mashkoor A 
Published: February 2021

AbstractThe gastrointestinal (GI) tract is a highly dynamic structure essential for digestion, nutrient absorption, and providing an interface to prevent gut bacterial translocation. In order to maintain the barrier function, the gut utilizes many defense mechanisms including proliferation, apoptosis, and apical junctional complexes. Disruption of any of these parameters due to injury or disease could negatively impact the intestinal barrier function and homeostasis resulting in increased intestine inflammation, permeability, bacterial dysbiosis, and tissue damage. MicroRNAs are small noncoding RNA sequences that are master regulators of normal cellular homeostasis. These regulatory molecules affect cellular signaling pathways and potentially serve as candidates for providing a mechanism of impaired gut barrier integrity following GI-related pathologic conditions, ethanol exposure, or trauma such as burn injury. MicroRNAs influence cellular apoptosis, proliferation, apical junction complex expression, inflammation, and the microbiome. Due to their widespread functional affiliations, altered expression of microRNAs are associated with many pathologic conditions. This review explores the role of microRNAs in regulation of intestinal barrier integrity. The studies reviewed demonstrate that microRNAs largely impact intestine barrier function and provide insight behind the observed adverse effects following ethanol and burn injury. Furthermore, these studies suggest that microRNAs are excellent candidates for therapeutic intervention or for biomarkers to manage gut barrier integrity following trauma such as burn injury and other GI-related pathologic conditions.
Accuracies of Chemical Shift In/Opposed Phase and Chemical Shift Encoded Magnetic Resonance Imaging to Detect Intratumoral Fat in Hepatocellular Carcinoma
Authors: Rajlawot Kritisha , Jiang Ting , Zhou Jing , Lin ChuRong , Kuang Sichi , Chen Jingbiao , Zhang Yao , Yang Hao , Deng Ying , He Bingjun , Hernando Diego , Reeder Scott B. , Wang Jin 
Published: February 2021

BackgroundMagnetic Resonance Imaging (MRI) being a noninvasive modality may help in preoperative evaluation of intratumoral fat in hepatocellular carcinoma (HCC) using chemical shift encoded (CSE) MRI and in‐/opposed‐phase (IOP) imaging sequences.PurposeTo compare the diagnostic accuracy of chemical shift encoded fat fraction at three different flip angles (FAs) using quantitative chemical shift encoded MRI (CSE‐MRI) with in‐/opposed phase (IOP) imaging to evaluate intratumoral fat in HCC.Study TypeRetrospective.PopulationEighty‐six patients with 87 pathology proven HCCs.Field Strength/SequenceIOP (LAVA‐Flex) and CSE‐MRI (IDEAL IQ) a three‐dimensional spoiled gradient‐echo pulse sequences acquired at 3 T.AssessmentRegions of interest (ROIs) were manually drawn by two observers in the tumors to measure mean fat fractions. Surgical specimens were reassessed for intratumoral fat content. Signal‐to‐noise ratio (SNR) and contrast‐to‐noise ratio (CNR) were assessed for CSE‐MRI sequence at FA 3°, 8°, and 9°.Statistical TestsIntraclass correlation coefficient (ICC) was expressed in terms of inter‐ and intra‐observer agreements. Receiver operating characteristic curve analysis was performed for the diagnostic performance followed by combined metric of both. SNR/CNR were analyzed by Kruskal–Wallis test.ResultsExcellent inter‐ and intra‐observer agreements (ICC >0.95, P < 0.001) were observed for both IOP and CSE‐MRI. IOP (86.4%) showed higher sensitivity than CSE‐MRI at FA 3° (72.5%), FA 8° (76.4%) and FA 9° (76.3%). In contrast, the specificity for CSE‐MRI at FA 3° (86%), FA 8° (87%), and FA 9° (87%) were greater than IOP (72%). A combined metric of IOP and CSE‐MRI derived fat fractions at FA 8° gave highest AUC of 87% and accuracy of 86%. SNR and CNR for CSE‐MRI were significantly higher at FA 8° and FA 9° than FA 3° (P < 0.05).Data ConclusionIOP and quantitative CSE‐MRI are both feasible methods to detect intratumoral fat in HCC with higher accuracy and SNR for CSE‐MRI at FA 8° and 9°.Level of Evidence3Technical EfficacyStage 2