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https://www.readbyqxmd.com/read/28091709/use-of-in-silico-models-for-prioritization-of-heat-induced-food-contaminants-in-mutagenicity-and-carcinogenicity-testing
#1
Falko Frenzel, Thorsten Buhrke, Irina Wenzel, Jennifer Andrack, Jan Hielscher, Alfonso Lampen
Numerous Maillard reaction and lipid oxidation products are present in processed foods such as heated cereals, roasted meat, refined oils, coffee, and juices. Due to the lack of experimental toxicological data, risk assessment is hardly possible for most of these compounds. In the present study, an in silico approach was employed for the prediction of the toxicological endpoints mutagenicity and carcinogenicity on the basis of the structure of the respective compound, to examine (quantitative) structure-activity relationships for more than 800 compounds...
January 16, 2017: Archives of Toxicology
https://www.readbyqxmd.com/read/28079375/docking-of-macrocycles-comparing-rigid-and-flexible-docking-in-glide
#2
Hiba Alogheli, Gustav Olanders, Wesley Schaal, Peter Brandt, Anders Karlen
In recent years, there has been an increased interest in using macrocyclic compounds for drug discovery and development. To address docking of these commonly large and flexible compounds, a screening and a validation set were assembled from the PDB consisting of 16 and 31 macrocycle containing protein complexes, respectively. The macrocycles were docked in Glide by rigid docking of pre-generated conformational ensembles produced by the macrocycle conformational sampling method (MCS) in Schrödinger Release 2015-3 or by direct Glide Flexible Docking after performing ring-templating...
January 12, 2017: Journal of Chemical Information and Modeling
https://www.readbyqxmd.com/read/28066802/development-and-psychometric-evaluation-of-the-children-s-sleep-wake-scale
#3
Monique K LeBourgeois, John R Harsh
OBJECTIVE: To describe the development and psychometric evaluation of the Children's Sleep-Wake Scale (CSWS), a caregiver-report measure of behavioral sleep quality in 2- to 8-year-old children. DESIGN: Five studies using independent samples were completed to generate, refine, and finalize the item pool, as well as to confirm the factor structure and to assess the reliability and validity of the CSWS. SETTING: Field. MEASURES: CSWS, sleep diary, and actigraphy...
September 2016: Sleep Health
https://www.readbyqxmd.com/read/28060691/sexual-dysfunction-in-breast-cancer-survivors-cross-cultural-adaptation-of-the-sexual-activity-questionnaire-for-use-in-portugal
#4
Filipa Alves da Costa, Manuel Castro Ribeiro, Sofia Braga, Elisabete Carvalho, Fátima Francisco, Ana Costa Miranda, António Moreira, Lesley Fallowfield
INTRODUCTION: The increasing survivor population of breast cancer has shifted research and practice interests into the impacts of the disease and treatment in quality of life aspects. The lack of tools available in Portuguese to objectively evaluate sexual function led to the development of this study, which aimed to cross-culturally adapt and validate the Sexual Activity Questionnaire for use in Portugal. MATERIAL AND METHODS: The questionnaire was translated and back-translated, refined following face-to-face interviews with seven breast cancer survivors, and then self-administered by a larger sample at baseline and a fortnight later to test validity and reliability...
September 2016: Acta Médica Portuguesa
https://www.readbyqxmd.com/read/28054724/learning-based-3t-brain-mri-segmentation-with-guidance-from-7t-mri-labeling
#5
Minghui Deng, Renping Yu, Li Wang, Feng Shi, Pew-Thian Yap, Dinggang Shen
PURPOSE: Segmentation of brain magnetic resonance (MR) images into white matter (WM), gray matter (GM), and cerebrospinal fluid (CSF) is crucial for brain structural measurement and disease diagnosis. Learning-based segmentation methods depend largely on the availability of good training ground truth. However, the commonly used 3T MR images are of insufficient image quality and often exhibit poor intensity contrast between WM, GM, and CSF. Therefore, they are not ideal for providing good ground truth label data for training learning-based methods...
December 2016: Medical Physics
https://www.readbyqxmd.com/read/28054412/identifying-birth-defects-in-automated-data-sources-in-the-vaccine-safety-datalink
#6
Elyse Olshen Kharbanda, Gabriela Vazquez-Benitez, Paul A Romitti, Allison L Naleway, T Craig Cheetham, Heather S Lipkind, Shanthi Sivanandam, Nicola P Klein, Grace M Lee, Michael L Jackson, Simon J Hambidge, Avalow Olsen, Natalie McCarthy, Frank DeStefano, James D Nordin
PURPOSE: The Vaccine Safety Datalink (VSD), a collaboration between the Centers for Disease Control and Prevention and several large healthcare organizations, aims to monitor safety of vaccines administered in the USA. We present definitions and prevalence estimates for major structural birth defects to be used in studies of maternal vaccine safety. METHODS: In this observational study, we created and refined algorithms for identifying major structural birth defects from electronic healthcare data, conducted formal chart reviews for severe cardiac defects, and conducted limited chart validation for other defects...
January 4, 2017: Pharmacoepidemiology and Drug Safety
https://www.readbyqxmd.com/read/28042769/discovery-of-an-unexplored-protein-structural-scaffold-of-serine-protease-from-big-blue-octopus-octopus-cyanea-a-new-prospective-lead-molecule
#7
Subhamay Panda, Leena Kumari
BACKGROUND: Serine proteases are a group of enzymes that hydrolyses the peptide bonds in proteins. In mammals, these enzymes help in the regulation of several major physiological functions such as digestion, blood clotting, responses of immune system, reproductive functions and the complement system. OBJECTIVE: Serine proteases obtained from the venom of Octopodidae family is a relatively unexplored area of research. In the present work, we tried to effectively utilize comparative composite molecular modeling technique...
January 2, 2017: Current Drug Discovery Technologies
https://www.readbyqxmd.com/read/28038669/development-and-validation-of-a-new-patient-experience-tool-in-patients-with-serious-illness
#8
Karl M Fernstrom, Nathan D Shippee, Alissa L Jones, Heather R Britt
BACKGROUND: Patients with serious chronic illnesses face increasingly complex care and are at risk of poor experience due to a fragmented health system. Most current patient experience tools are not designed to address the unique care aspects of this population and the few that exist are delivered too late in the disease trajectory and are not administered longitudinally which makes them less useful across settings. METHODS: We developed a new tool designed to address these gaps...
December 30, 2016: BMC Palliative Care
https://www.readbyqxmd.com/read/28017603/guideline-for-reporting-interventions-on-spinal-manipulative-therapy-consensus-on-interventions-reporting-criteria-list-for-spinal-manipulative-therapy-circle-smt
#9
Ruud Groeneweg, Sidney M Rubinstein, Rob A B Oostendorp, Raymond W J G Ostelo, Maurits W van Tulder
OBJECTIVE: The aim of the Consensus on Interventions Reporting Criteria List for Spinal Manipulative Therapy (CIRCLe SMT) study was to develop a criteria list for reporting spinal manipulative therapy (SMT). METHODS: A Delphi procedure was conducted from September 2011 to April 2013 and consisted of international experts in the field of SMT. The authors formed a steering committee and invited participants, selected initial items, structured the comments of the participants after each Delphi round, and formulated the feedback...
December 22, 2016: Journal of Manipulative and Physiological Therapeutics
https://www.readbyqxmd.com/read/28012182/development-of-a-multidimensional-assessment-tool-for-uremic-pruritus-in-dialysis-patients-up-dial
#10
S Nochaiwong, C Ruengorn, R Awiphan, S Panyathong, K Noppakun, W Chongruksut, S Chiewchanvit
BACKGROUND: Dialysis patients with uremic pruritus (UP) have a significantly impaired quality of life. To assess the therapeutic effect of UP treatments, a well-validated comprehensive and multidimensional instrument needed to be established. OBJECTIVES: To develop and validate a multidimensional scale assessing the UP in dialysis patients: Uremic Pruritus in Dialysis Patients (UP-Dial). METHODS: The development and validation of the UP-Dial instrument was conducted in four phases: (1) item generation, (2) development of pilot questionnaire, (3) refinement of questionnaire with patient recruitment, and (4) psychometric validation...
December 23, 2016: British Journal of Dermatology
https://www.readbyqxmd.com/read/28004238/development-and-validation-of-a-questionnaire-to-measure-moral-distress-in-community-pharmacists
#11
Jayne L Astbury, Cathal T Gallagher
Background Pharmacists work within a highly-regulated occupational sphere, and are bound by strict legal frameworks and codes of professional conduct. This regulatory environment creates the potential for moral distress to occur due to the limitations it places on acting in congruence with moral judgements. Very little research regarding this phenomenon has been undertaken in pharmacy: thus, prominent research gaps have arisen for the development of a robust tool to measure and quantify moral distress experienced in the profession...
December 22, 2016: International Journal of Clinical Pharmacy
https://www.readbyqxmd.com/read/28002428/integrated-strategy-improves-the-prediction-accuracy-of-mirna-in-large-dataset
#12
Bin Xue, David Lipps, Sree Devineni
MiRNAs are short non-coding RNAs of about 22 nucleotides, which play critical roles in gene expression regulation. The biogenesis of miRNAs is largely determined by the sequence and structural features of their parental RNA molecules. Based on these features, multiple computational tools have been developed to predict if RNA transcripts contain miRNAs or not. Although being very successful, these predictors started to face multiple challenges in recent years. Many predictors were optimized using datasets of hundreds of miRNA samples...
2016: PloS One
https://www.readbyqxmd.com/read/27989662/immunoinformatics-analysis-and-in-silico-designing-of-a-novel-multi-epitope-peptide-vaccine-against-staphylococcus-aureus
#13
Nasim Hajighahramani, Navid Nezafat, Mahboobeh Eslami, Manica Negahdaripour, Seyyed Soheil Rahmatabadi, Younes Ghasemi
Staphylococcus aureus is a pathogen that causes a variety of infections in humans. Methicillin-resistant S. aureus, which is an antibiotic-resistant form, is responsible for nosocomial staphylococcal infections, whose frequency is increasing in healthy people. Thereby, the development of novel techniques is required to overcome this bacterial infection. In this context, the use of vaccines to control infections is an appropriate alternative. In this study, immunoinformatics analysis is used on three antigenic determinants as vaccine candidates, and a novel multi-epitope vaccine is designed to induce cellular, humoral, and innate immune responses against S...
December 16, 2016: Infection, Genetics and Evolution
https://www.readbyqxmd.com/read/27977044/li18-p6-n16-a-lithium-nitridophosphate-with-unprecedented-tricyclic-p6-n16-18-ions
#14
Eva-Maria Bertschler, Christian Dietrich, Jürgen Janek, Wolfgang Schnick
Li18 P6 N16 was synthesized by reaction of LiPN2 and Li7 PN4 at 5.5 GPa and 1273 K employing the multi-anvil technique. It is the first lithium nitridophosphate obtained by high-pressure synthesis. Moreover, it is the first example received by reaction of two ternary lithium nitrides. The combination of high-pressure conditions with a Li3 N flux enabled a complete structure determination using single-crystal X-ray diffraction. The hitherto unknown tricyclic [P6 N16 ](18-) anion is composed of six vertex-sharing PN4 tetrahedra forming one vierer- and two additional dreier-rings...
December 15, 2016: Chemistry: a European Journal
https://www.readbyqxmd.com/read/27965836/feasibility-study-of-a-clinical-decision-support-system-for-the-management-of-multimorbid-seniors-in-primary-care-study-protocol
#15
Birgitta Weltermann, Christine Kersting
BACKGROUND: Care for seniors is complex because patients often have more than one disease, one medication, and one physician. It is a key challenge for primary care physicians to structure the various aspects of each patient's care, to integrate each patient's preferences, and to maintain a long-term overview. This article describes the design for the development and feasibility testing of the clinical decision support system (CDSS) eCare*Seniors© which is electronic health record (EHR)-based allowing for a long-term, comprehensive, evidence-based, and patient preference-oriented management of multimorbid seniors...
2016: Pilot and Feasibility Studies
https://www.readbyqxmd.com/read/27943483/rapid-realist-review-of-the-evidence-achieving-lasting-change-when-mental-health-rehabilitation-staff-undertake-recovery-oriented-training
#16
REVIEW
M Gee, S Bhanbrho, S Cook, H Killaspy
AIM: To identify the factors contributing to lasting change in practice following a recovery-based training intervention for inpatient mental health rehabilitation staff. BACKGROUND: Staff training may help nurses and other staff groups in inpatient mental health rehabilitative settings to increase their recovery-oriented practice. There are no published reviews on the effectiveness of such training and few long-term evaluations. This review informed a realist evaluation of a specific intervention ('GetREAL')...
December 10, 2016: Journal of Advanced Nursing
https://www.readbyqxmd.com/read/27936711/new-parameters-for-higher-accuracy-in-the-computation-of-binding-free-energy-differences-upon-alanine-scanning-mutagenesis-on-protein-protein-interfaces
#17
Inês C M Simões, Inês P D Costa, João T S Coimbra, Maria J Ramos, Pedro A Fernandes
Knowing how proteins make stable complexes enables the development of inhibitors to preclude protein-protein (P:P) binding. The identification of the specific interfacial residues that mostly contribute to protein binding, denominated as hot spots, is thus critical. Here, we refine an in silico alanine scanning mutagenesis protocol, based on a residue-dependent dielectric constant version of the Molecular Mechanics/Poisson-Boltzmann Surface Area method. We have used a large data set of structurally diverse P:P complexes to redefine the residue-dependent dielectric constants used in the determination of binding free energies...
December 22, 2016: Journal of Chemical Information and Modeling
https://www.readbyqxmd.com/read/27935712/the-monomer-electron-density-force-field-medff-a-physically-inspired-model-for-noncovalent-interactions
#18
Steven Vandenbrande, Michel Waroquier, Veronique Van Speybroeck, Toon Verstraelen
We propose a methodology to derive pairwise-additive noncovalent force fields from monomer electron densities without any empirical input. Energy expressions are based on the symmetry-adapted perturbation theory (SAPT) decomposition of interaction energies. This ensures a physically motivated force field featuring an electrostatic, exchange-repulsion, dispersion, and induction contribution, which contains two types of parameters. First, each contribution depends on several fixed atomic parameters, resulting from a partitioning of the monomer electron density...
December 9, 2016: Journal of Chemical Theory and Computation
https://www.readbyqxmd.com/read/27927609/data-analysis-protocol-for-the-development-and-evaluation-of-population-pharmacokinetic-models-for-incorporation-into-the-web-accessible-population-pharmacokinetic-service-hemophilia-wapps-hemo
#19
Alanna McEneny-King, Gary Foster, Alfonso Iorio, Andrea N Edginton
BACKGROUND: Hemophilia is an inherited bleeding disorder caused by a deficiency in a specific clotting factor. This results in spontaneous bleeding episodes and eventual arthropathy. The mainstay of hemophilia treatment is prophylactic replacement of the missing factor, but an optimal regimen remains to be determined. Rather, individualized prophylaxis has been suggested to improve both patient safety and resource utilization. However, uptake of this approach has been hampered by the demanding sampling schedules and complex calculations required to obtain individual estimates of pharmacokinetic (PK) parameters...
December 7, 2016: JMIR Research Protocols
https://www.readbyqxmd.com/read/27917827/the-n14-anti-afamin-antibody-fab-a-rare-vl1-cdr-glycosylation-crystallographic-re-sequencing-molecular-plasticity-and-conservative-versus-enthusiastic-modelling
#20
Andreas Naschberger, Barbara G Fürnrohr, Tihana Lenac Rovis, Suzana Malic, Klaus Scheffzek, Hans Dieplinger, Bernhard Rupp
The monoclonal antibody N14 is used as a detection antibody in ELISA kits for the human glycoprotein afamin, a member of the albumin family, which has recently gained interest in the capture and stabilization of Wnt signalling proteins, and for its role in metabolic syndrome and papillary thyroid carcinoma. As a rare occurrence, the N14 Fab is N-glycosylated at Asn26L at the onset of the VL1 antigen-binding loop, with the α-1-6 core fucosylated complex glycan facing out of the L1 complementarity-determining region...
December 1, 2016: Acta Crystallographica. Section D, Structural Biology
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