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https://www.readbyqxmd.com/read/28346800/using-chemoinformatics-bioinformatics-and-bioassay-to-predict-and-explain-the-antibacterial-activity-of-nonantibiotic-food-and-drug-administration-drugs
#1
Nour Aldin Kahlous, Muhammad Al Mohdi Bawarish, Muhammad Arabi Sarhan, Manfred Küpper, Ali Hasaba, Mazen Rajab
Discovering of new and effective antibiotics is a major issue facing scientists today. Luckily, the development of computer science offers new methods to overcome this issue. In this study, a set of computer software was used to predict the antibacterial activity of nonantibiotic Food and Drug Administration (FDA)-approved drugs, and to explain their action by possible binding to well-known bacterial protein targets, along with testing their antibacterial activity against Gram-positive and Gram-negative bacteria...
March 27, 2017: Assay and Drug Development Technologies
https://www.readbyqxmd.com/read/28346786/break-down-in-order-to-build-up-decomposing-small-molecules-for-fragment-based-drug-design-with-emolfrag
#2
Tairan Liu, Misagh Naderi, Chris Alvin, Supratik Mukhopadhyay, Michal Brylinski
Constructing high-quality libraries of molecular building blocks is essential for successful fragment-based drug discovery. In this communication, we describe eMolFrag, a new open-source software to decompose organic compounds into non-redundant fragments retaining molecular connectivity information. Given a collection of molecules, eMolFrag generates a set of unique fragments comprising larger moieties, bricks, and smaller linkers connecting bricks. These building blocks can subsequently be used to construct virtual screening libraries for targeted drug discovery...
March 27, 2017: Journal of Chemical Information and Modeling
https://www.readbyqxmd.com/read/28346366/automatic-camera-calibration-using-active-displays-of-a-virtual-pattern
#3
Lei Tan, Yaonan Wang, Hongshan Yu, Jiang Zhu
Camera calibration plays a critical role in 3D computer vision tasks. The most commonly used calibration method utilizes a planar checkerboard and can be done nearly fully automatically. However, it requires the user to move either the camera or the checkerboard during the capture step. This manual operation is time consuming and makes the calibration results unstable. In order to solve the above problems caused by manual operation, this paper presents a full-automatic camera calibration method using a virtual pattern instead of a physical one...
March 27, 2017: Sensors
https://www.readbyqxmd.com/read/28346089/a-chemogenomic-screening-platform-used-to-identify-chemotypes-perturbing-hsp90-pathways
#4
Fiona M Thomas, Kourtney M Goode, Bartek Rajwa, Andrew B Bieberich, Larisa V Avramova, Tony R Hazbun, V Jo Davisson
Compounds that modulate the heat shock protein (HSP) network have potential in a broad range of research applications and diseases. A yeast-based liquid culture assay that measured time-dependent turbidity enabled the high-throughput screening of different Saccharomyces cerevisae strains to identify HSP modulators with unique molecular mechanisms. A focused set of four strains, with differing sensitivities to Hsp90 inhibitors, was used to screen a compound library of 3680 compounds. Computed turbidity curve functions were used to classify strain responses and sensitivity to chemical effects across the compound library...
January 1, 2017: SLAS Discov
https://www.readbyqxmd.com/read/28346087/pubchem-bioassay
#5
Yanli Wang, Tiejun Cheng, Stephen H Bryant
High-throughput screening (HTS) is now routinely conducted for drug discovery by both pharmaceutical companies and screening centers at academic institutions and universities. Rapid advance in assay development, robot automation, and computer technology has led to the generation of terabytes of data in screening laboratories. Despite the technology development toward HTS productivity, fewer efforts were devoted to HTS data integration and sharing. As a result, the huge amount of HTS data was rarely made available to the public...
January 1, 2017: SLAS Discov
https://www.readbyqxmd.com/read/28345995/description-and-comparison-of-excretory-urography-performed-during-radiography-and-computed-tomography-for-evaluation-of-the-urinary-system-in-healthy-new-zealand-white-rabbits-oryctolagus-cuniculus
#6
Laura Vilalta, Raul Altuzarra, Yvonne Espada, Elisabet Dominguez, Rosa Novellas, Jaime Martorell
OBJECTIVE To evaluate the usefulness of excretory urography performed during radiography (REU) and CT (CTEU) in healthy rabbits, determine timings of urogram phases, and compare sensitivities of REU and CTEU for detection of these phases. ANIMALS 13 New Zealand White rabbits (Oryctolagus cuniculus). PROCEDURES Rabbits were screened for signs of systemic and urinary tract disease. An REU examination of each was performed, followed ≥ 5 days later by a CTEU examination. Contrast images from each modality were evaluated for quality of opacification and intervals between initiation of contrast medium administration and detection of various urogram phases...
April 2017: American Journal of Veterinary Research
https://www.readbyqxmd.com/read/28345266/cross-sectional-study-of-equol-producer-status-and-cognitive-impairment-in-older-adults
#7
Michiya Igase, Keiji Igase, Yasuharu Tabara, Yasumasa Ohyagi, Katsuhiko Kohara
AIM: It is well known that consumption of isoflavones reduces the risk of cardiovascular disease. However, the effectiveness of isoflavones in preventing dementia is controversial. A number of intervention studies have produced conflicting results. One possible reason is that the ability to produce equol, a metabolite of a soy isoflavone, differs greatly in individuals. In addition to existing data, we sought to confirm whether an apparent beneficial effect in cognitive function is observed after soy consumption in equol producers compared with non-producers...
March 27, 2017: Geriatrics & Gerontology International
https://www.readbyqxmd.com/read/28344831/indole-fused-benzooxazepines-a-new-structural-class-of-anticancer-agents
#8
Ashok K Singh, Vinit Raj, Amit Rai, Amit K Keshari, Sudipta Saha
AIM: A new series of compounds (1a-16a) bearing indole-fused benzooxazepine was synthesized, characterized and evaluated for anticancer activity. MATERIALS & METHODS: In this study, all the synthesized compounds were screened via in vitro anticancer testing on Hep-G2 cancer cell line. A computational study was carried out on cancer-related targets including IL-2, IL-6, COX-2 Caspase-3 and Caspase-8. RESULTS: Some of the synthesized compounds effectively controlled the growth of cancerous cells...
March 2017: Future Science OA
https://www.readbyqxmd.com/read/28341524/a-clinical-care-algorithmic-toolkit-for-promoting-screening-and-next-level-assessment-of-pediatric-depression-and-anxiety-in-primary-care
#9
Lisa Honigfeld, Susan J Macary, Damion J Grasso
With a documented shortage in youth mental health services, pediatric primary care (PPC) providers face increased pressure to enhance their capacity to identify and manage common mental health problems among youth, such as anxiety and depression. Because 90% of U.S. youth regularly see a PPC provider, the primary care setting is well positioned to serve as a key access point for early identification, service provision, and connection to mental health services. In the context of task shifting, we evaluated a quality improvement project designed to assist PPC providers in overcoming barriers to practice-wide mental health screening through implementing paper and computer-assisted clinical care algorithms...
March 21, 2017: Journal of Pediatric Health Care
https://www.readbyqxmd.com/read/28340962/the-reliability-of-measuring-the-density-of-the-l1-vertebral-body-on-ct-imaging-as-a-predictor-of-bone-mineral-density
#10
E-L Gerety, M A Hopper, P W P Bearcroft
AIM: To determine whether the density of the L1 vertebra measured on computed tomography (CT) images correlates with the bone mineral density (BMD) as measured by quantitative computed tomography (QCT), and to determine the reliability of L1 density measurements by different observers to see if this measure could help identify patients who would benefit from formal BMD assessment. MATERIALS AND METHODS: Non-contrast CT along with a phantom for determination of BMD was performed on 30 healthy patients...
February 2017: Clinical Radiology
https://www.readbyqxmd.com/read/28340157/cervical-lateral-glide-neural-mobilization-is-effective-in-treating-cervicobrachial-pain-a-randomized-waiting-list-controlled-clinical-trial
#11
David Rodríguez-Sanz, César Calvo-Lobo, Francisco Unda-Solano, Irene Sanz-Corbalán, Carlos Romero-Morales, Daniel López-López
Background.:  Cervicobrachial pain (CP) is a high-incidence and prevalent condition. Cervical lateral glide (CLG) is a firstline treatment of CP. There is a current lack of enough high-quality randomized controlled double-blind clinical trials that measure the effectiveness of neural tissue mobilization techniques such as the CLG and its specific effect over CP. Objectives.:  The aim of the present study was to assess the effect of CLG neural mobilization in treating subjects who suffer from CP, compared with the complete absence of treatment...
March 13, 2017: Pain Medicine: the Official Journal of the American Academy of Pain Medicine
https://www.readbyqxmd.com/read/28340009/designing-an-optimal-screening-program-for-unknown-atrial-fibrillation-a-cost-effectiveness-analysis
#12
Mattias Aronsson, Emma Svennberg, Mårten Rosenqvist, Johan Engdahl, Faris Al-Khalili, Leif Friberg, Viveka Frykman, Lars-Åke Levin
Aims: The primary objective of this study was to use computer simulations to suggest an optimal age for initiation of screening for unknown atrial fibrillation and to evaluate if repeated screening will add value. Methods and results: In the absence of relevant clinical studies, this analysis was based on a simulation model. More than two billion different designs of screening programs for unknown atrial fibrillation were simulated and analysed. Data from the published scientific literature and registries were used to construct the model and estimate lifelong effects and costs...
March 1, 2017: Europace: European Pacing, Arrhythmias, and Cardiac Electrophysiology
https://www.readbyqxmd.com/read/28339311/lung-rads-category-4x-does-it-improve-prediction-of-malignancy-in-subsolid-nodules
#13
Kaman Chung, Colin Jacobs, Ernst T Scholten, Jin Mo Goo, Helmut Prosch, Nicola Sverzellati, Francesco Ciompi, Onno M Mets, Paul K Gerke, Mathias Prokop, Bram van Ginneken, Cornelia M Schaefer-Prokop
Purpose To evaluate the added value of Lung CT Screening Reporting and Data System (Lung-RADS) assessment category 4X over categories 3, 4A, and 4B for differentiating between benign and malignant subsolid nodules (SSNs). Materials and Methods SSNs on all baseline computed tomographic (CT) scans from the National Lung Cancer Trial that would have been classified as Lung-RADS category 3 or higher were identified, resulting in 374 SSNs for analysis. An experienced screening radiologist volumetrically segmented all solid cores and located all malignant SSNs visible on baseline scans...
March 24, 2017: Radiology
https://www.readbyqxmd.com/read/28339201/high-throughput-in-silico-structure-validation-and-revision-of-halogenated-natural-products-is-enabled-by-parametric-corrections-to-dft-computed-13-c-nmr-chemical-shifts-and-spin-spin-coupling-constants
#14
Andrei G Kutateladze, D Sai Reddy
Halogenated natural products constitute diverse and promising feedstock for molecular pharmaceuticals. However, their solution-structure elucidation by NMR presents several challenges, including the lack of fast methods to compute (13)C chemical shifts for carbons bearing heavy atoms. We show that parametric corrections to DFT-computed chemical shifts in conjunction with rff-computed spin-spin coupling constants allow for fast and reliable screening of a large number of reported halogenated natural products, resulting in expedient structure validation or revision...
March 24, 2017: Journal of Organic Chemistry
https://www.readbyqxmd.com/read/28338618/real-time-gait-event-detection-based-on-kinematic-data-coupled-to-a-biomechanical-model-%C3%A2
#15
Stefan Lambrecht, Anna Harutyunyan, Kevin Tanghe, Maarten Afschrift, Joris De Schutter, Ilse Jonkers
Real-time detection of multiple stance events, more specifically initial contact (IC), foot flat (FF), heel off (HO), and toe off (TO), could greatly benefit neurorobotic (NR) and neuroprosthetic (NP) control. Three real-time threshold-based algorithms have been developed, detecting the aforementioned events based on kinematic data in combination with a biomechanical model. Data from seven subjects walking at three speeds on an instrumented treadmill were used to validate the presented algorithms, accumulating to a total of 558 steps...
March 24, 2017: Sensors
https://www.readbyqxmd.com/read/28338290/identification-of-natural-inhibitors-of-bcr-abl-for-the-treatment-of-chronic-myeloid-leukemia
#16
Phani Krishna, Sailu Sarvagalla, Bindu Madhuri, Sankar Pajaniradje, Vinitha Baskaran, Mohane Selvaraj Coumar, R Baskaran
Chronic myeloid leukemia (CML) is a clonal myeloproliferative disorder of the hematopoietic stem cells, characterized at the molecular level by the bcr/abl gene rearrangement. Even though targeting the fusion gene product Bcr-Abl protein is a successful strategy, development of drug resistance and drug intolerance are currently the limitations for Bcr-Abl targeted CML therapy. With an aim to develop natural Bcr-Abl inhibitors, we performed virtual screening (VS) of ZINC natural compound database by docking with Abl kinase using Glide software...
March 24, 2017: Chemical Biology & Drug Design
https://www.readbyqxmd.com/read/28338115/resveratrol-supplementation-in-patients-with-non-alcoholic-fatty-liver-disease-systematic-review-and-meta-analysis
#17
REVIEW
Ahmed Elgebaly, Ibrahim A I Radwan, Mohamed M AboElnas, Hamza H Ibrahim, Moutaz F M Eltoomy, Ahmed A Atta, Hend A Mesalam, Alaa A Sayed, Amr A Othman
BACKGROUND: Resveratrol is a potential treatment option for management of non-alcoholic fatty liver disease (NAFLD) due to its anti-inflammatory, antioxidant properties, and calorie restriction-like effects. We aimed to synthesise evidence from published randomized clinical trials (RCTs) about the efficacy of resveratrol in the management of NAFLD. METHODS: A computer literature search of PubMed, Scopus, Web of Science, and Cochrane Central was conducted using relevant keywords...
March 2017: Journal of Gastrointestinal and Liver Diseases: JGLD
https://www.readbyqxmd.com/read/28336582/high-mammographic-density-in-long-term-night-shift-workers-ddm-spain-var-ddm
#18
Ana Maria Pedraza-Flechas, Virginia Lope, Carmen Sánchez-Contador, Carmen Santamariña, Carmen Pedraz-Pingarrón, Pilar Moreo, María Ederra, Josefa Miranda-García, Carmen Vidal, Rafael Llobet, Nuria Aragonés, Dolores Salas-Trejo, Marina Pollán, Beatriz Pérez-Gómez
Background:Night-shift work (NSW) has been suggested as a possible cause of breast cancer (BC), and its association with mammographic density (MD), one of the strongest risk factors for BC, has been scarcely addressed. This study examined NSW and MD in Spanish women. Methods:The study covered 2752 women aged 45-68 years recruited in 2007-2008 in 7 population-based public BC screening centers, which included 243 women who had performed NSW for at least one year. Occupational data and information on potential confounders was collected by personal interview...
March 23, 2017: Cancer Epidemiology, Biomarkers & Prevention
https://www.readbyqxmd.com/read/28336485/low-dose-computed-tomography-for-lung-cancer-screening-clinical-and-coding-considerations
#19
REVIEW
Yiwey Shieh, Martin Bohnenkamp
Lung cancer screening with low-dose computed tomography (LDCT) was shown to reduce lung cancer mortality in the National Lung Screening Trial, a large randomized-controlled trial of high-risk current and former smokers. Despite ongoing uncertainty over the effectiveness of LDCT in the real-world setting, the Centers for Medicare and Medicaid Services (CMS) decided to cover LDCT as a preventive service. As part of its national coverage determination, CMS set forth a series of requirements for reimbursement of LDCT, including a counseling and shared decision-making visit prior to a LDCT being ordered...
March 21, 2017: Chest
https://www.readbyqxmd.com/read/28335715/cytotype-coexistence-in-the-field-cannot-be-explained-by-inter-cytotype-hybridization-alone-linking-experiments-and-computer-simulations-in-the-sexual-species-pilosella-echioides-asteraceae
#20
Jindřich Chrtek, Tomáš Herben, Radka Rosenbaumová, Zuzana Münzbergová, Zuzana Dočkalová, Jaroslav Zahradníček, Jana Krejčíková, Pavel Trávníček
BACKGROUND: Processes driving ploidal diversity at the population level are virtually unknown. Their identification should use a combination of large-scale screening of ploidy levels in the field, pairwise crossing experiments and mathematical modelling linking these two types of data. We applied this approach to determine the drivers of frequencies of coexisting cytotypes in mixed-ploidy field populations of the fully sexual plant species Pilosella echioides. We examined fecundity and ploidal diversity in seeds from all possible pairwise crosses among 2x, 3x and 4x plants...
March 23, 2017: BMC Evolutionary Biology
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