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https://www.readbyqxmd.com/read/29236213/structural-probing-screening-and-structure-based-drug-repositioning-insights-into-the-identification-of-potential-cox-2-inhibitors-from-selective-coxibs
#1
Uma Devi Bommu, Kranthi Kumar Konidala, Rishika Pamanji, Suneetha Yeguvapalli
The rate-limiting enzyme cyclooxygenase-2 (COX-2) is considered as an insightful prognostic target for non-small cell lung cancer (NSCLC) therapy. Now, administration and prolonged utilization of selective COX-2 inhibitors (COXIBs) towards moderating the NSCLC has been associated with different side effects. In the present study, we focused on the structure-based drug repositioning approaches for predicting therapeutic potential de novo candidates for human COX-2. Due to discrepancies in the eminence of x-ray diffraction structures, creates a big barrier in drug discovery approach...
December 13, 2017: Interdisciplinary Sciences, Computational Life Sciences
https://www.readbyqxmd.com/read/29236142/frequency-dependent-growth-in-class-structured-populations-continuous-dynamics-in-the-limit-of-weak-selection
#2
Sabin Lessard, Cíntia Dalila Soares
In this paper we consider class-structured populations in discrete time in the limit of weak selection and with the inverse of the intensity of selection as unit of time. The aim is to establish a continuous model that approximates the discrete model. More precisely, we study frequency-dependent growth in an infinite haploid population structured into a finite number of classes such that individuals in each class contribute to a given subset of classes from one time step to the next. These contributions take the form of generalized fecundity parameters with perturbations of order 1 / N that depends on the class frequencies of each type and the type frequencies...
December 13, 2017: Journal of Mathematical Biology
https://www.readbyqxmd.com/read/29236119/estimation-of-the-bioaccessibility-and-bioavailability-of-fe-mn-cu-and-zn-in-chinese-vegetables-using-the-in-vitro-digestion-caco-2-cell-model-the-influence-of-gut-microbiota
#3
Xiaolin Cai, Xiaochen Chen, Naiyi Yin, Huili Du, Guoxin Sun, Lihong Wang, Yudong Xu, Yuqing Chen, Yanshan Cui
The influence of the human gut microbiota on the bioaccessibility and bioavailability of trace elements in vegetables has barely been studied. An in vitro digestion model combining the physiologically based extraction test (PBET) and the Simulator of Human Intestinal Microbial Ecosystem (SHIME) was applied. Results showed that the gut microbiota increased the bioaccessibility of iron (Fe) in ten test vegetables by 1.3-1.8 times, but reduced the bioaccessibility of manganese (Mn), copper (Cu), and zinc (Zn) in vegetables in the colon phase by 3...
December 13, 2017: Food & Function
https://www.readbyqxmd.com/read/29236031/sacfir-sdn-based-application-aware-centralized-adaptive-flow-iterative-reconfiguring-routing-protocol-for-wsns
#4
Muhammad Aslam, Xiaopeng Hu, Fan Wang
Smart reconfiguration of a dynamic networking environment is offered by the central control of Software-Defined Networking (SDN). Centralized SDN-based management architectures are capable of retrieving global topology intelligence and decoupling the forwarding plane from the control plane. Routing protocols developed for conventional Wireless Sensor Networks (WSNs) utilize limited iterative reconfiguration methods to optimize environmental reporting. However, the challenging networking scenarios of WSNs involve a performance overhead due to constant periodic iterative reconfigurations...
December 13, 2017: Sensors
https://www.readbyqxmd.com/read/29236020/application-of-response-surface-methodology-as-a-new-pid-tuning-method-in-an-electrocoagulation-process-control-case
#5
Ş Camcıoğlu, B Özyurt, I C Doğan, H Hapoğlu
In this work the application of response surface methodology (RSM) to proportional-integral-derivative (PID) controller parameter tuning for electrocoagulation (EC) treatment of pulp and paper mill wastewater was researched. Dynamic data for two controlled variables (pH and electrical conductivity) were obtained under pseudo random binary sequence (PRBS) input signals applied to manipulated variables (acid and supporting electrolyte flow rates). Third order plus time delay model parameters were evaluated through System Identification Toolbox™ in MATLAB®...
December 2017: Water Science and Technology: a Journal of the International Association on Water Pollution Research
https://www.readbyqxmd.com/read/29236018/urban-stormwater-inundation-simulation-based-on-swmm-and-diffusive-overland-flow-model
#6
Wenjie Chen, Guoru Huang, Han Zhang
With rapid urbanization, inundation-induced property losses have become more and more severe. Urban inundation modeling is an effective way to reduce these losses. This paper introduces a simplified urban stormwater inundation simulation model based on the United States Environmental Protection Agency Storm Water Management Model (SWMM) and a geographic information system (GIS)-based diffusive overland-flow model. SWMM is applied for computation of flows in storm sewer systems and flooding flows at junctions, while the GIS-based diffusive overland-flow model simulates surface runoff and inundation...
December 2017: Water Science and Technology: a Journal of the International Association on Water Pollution Research
https://www.readbyqxmd.com/read/29235374/computational-modeling-in-glioblastoma-from-the-prediction-of-blood-brain-barrier-permeability-to-the-simulation-of-tumor-behavior
#7
Ana Miranda, Tânia Cova, João Sousa, Carla Vitorino, Alberto Pais
The integrated in silico-in vitro-in vivo approaches have fostered the development of new treatment strategies for glioblastoma patients and improved diagnosis, establishing the bridge between biochemical research and clinical practice. These approaches have provided new insights on the identification of bioactive compounds and on the complex mechanisms underlying the interactions among glioblastoma cells, and the tumor microenvironment. This review focuses on the key advances pertaining to computational modeling in glioblastoma, including predictive data on drug permeability across the blood-brain barrier, tumor growth and treatment responses...
December 13, 2017: Future Medicinal Chemistry
https://www.readbyqxmd.com/read/29235242/the-effect-of-an-educational-intervention-based-on-clinical-simulation-on-the-diagnosis-of-rheumatoid-arthritis-and-osteoarthritis
#8
Daniel G Fernández-Ávila, Álvaro J Ruiz, Fabián Gil, Sergio A Mora, Carlos Tobar, Juan M Gutiérrez, Diego Rosselli
OBJECTIVE: The aim of the present study was to evaluate the effectiveness of an educational tool for general physicians, based on rheumatological clinical simulation, for the diagnosis of rheumatoid arthritis and osteoarthritis. METHODS: A randomized clinical study was carried out, in which the physician research subjects were assigned to one of two groups: the experimental group (educational intervention for rheumatoid arthritis with clinical simulation) or the control group (educational intervention for the basic aspects of the diagnosis and treatment of osteoporosis)...
December 13, 2017: Musculoskeletal Care
https://www.readbyqxmd.com/read/29235202/three-dimensional-static-articulation-accuracy-of-virtual-models-part-i-system-trueness-and-precision
#9
Sophia Hui Xin Yee, Roxanna Jean Esguerra, Amelia Anya Qin'An Chew, Keng Mun Wong, Keson Beng Choon Tan
PURPOSE: To evaluate the 3D static articulation accuracy of 3 model scanner-CAD systems (Ceramill Map400 [AG], inEos X5 [SIR], Scanner S600 Arti [ZKN]) using a coordinate measuring machine (CMM). Trueness and precision for each system will be reported in Part I. MATERIALS AND METHODS: The master model simulated a single crown opposing a 3-unit fixed dental prosthesis. Five mounted stone cast sets were prepared, and one set was randomly selected. Reference values were obtained by measuring interarch and interocclusal reference features with the CMM...
December 13, 2017: Journal of Prosthodontics: Official Journal of the American College of Prosthodontists
https://www.readbyqxmd.com/read/29235127/joint-modeling-of-multiple-ordinal-adherence-outcomes-via-generalized-estimating-equations-with-flexible-correlation-structure
#10
Zhen Jiang, Yimeng Liu, Abdus S Wahed, Geert Molenberghs
Adherence to medication is critical in achieving effectiveness of many treatments. Factors that influence adherence behavior have been the subject of many clinical studies. Analyzing adherence is complicated because it is often measured on multiple drugs over a period, resulting in a multivariate longitudinal outcome. This paper is motivated by the Viral Resistance to Antiviral Therapy of Chronic Hepatitis C study, where adherence is measured on two drugs as a bivariate ordinal longitudinal outcome. To analyze such outcome, we propose a joint model assuming the multivariate ordinal outcome arose from a partitioned latent multivariate normal process...
December 13, 2017: Statistics in Medicine
https://www.readbyqxmd.com/read/29235055/a-finite-element-model-to-assess-transtibial-prosthetic-sockets-with-elastomeric-liners
#11
John C Cagle, Per G Reinhall, Kate J Allyn, Jake McLean, Paul Hinrichs, Brian J Hafner, Joan E Sanders
People with transtibial amputation often experience skin breakdown due to the pressures and shear stresses that occur at the limb-socket interface. The purpose of this research was to create a transtibial finite element model (FEM) of a contemporary prosthesis that included complete socket geometry, two frictional interactions (limb-liner and liner-socket), and an elastomeric liner. Magnetic resonance imaging scans from three people with characteristic transtibial limb shapes (i.e., short-conical, long-conical, and cylindrical) were acquired and used to develop the models...
December 13, 2017: Medical & Biological Engineering & Computing
https://www.readbyqxmd.com/read/29234997/learning-epistatic-interactions-from-sequence-activity-data-to-predict-enantioselectivity
#12
Julian Zaugg, Yosephine Gumulya, Alpeshkumar K Malde, Mikael Bodén
Enzymes with a high selectivity are desirable for improving economics of chemical synthesis of enantiopure compounds. To improve enzyme selectivity mutations are often introduced near the catalytic active site. In this compact environment epistatic interactions between residues, where contributions to selectivity are non-additive, play a significant role in determining the degree of selectivity. Using support vector machine regression models we map mutations to the experimentally characterised enantioselectivities for a set of 136 variants of the epoxide hydrolase from the fungus Aspergillus niger (AnEH)...
December 12, 2017: Journal of Computer-aided Molecular Design
https://www.readbyqxmd.com/read/29234924/a-new-direction-in-anastomotic-research-should-we-redesign-the-angle-of-sorrow
#13
Omar E Aly
INTRODUCTION: Despite advances in oncological outcomes in colo-rectal surgery, rates of anastomotic leak have not improved. The precise mechanisms of anastomotic leak remain poorly understood. Current research has focused on anastomotic reinforcement to tackle anastomotic leak with little success. The 'Angle of Sorrow', the corner of the anastomosis is prone to anastomotic leak, but remains a persistent feature in the gastrointestinal anastomosis. The tendency for stress forces to concentrate in the vulnerable 'Angle of Sorrow' prompts the need for anastomotic design research...
December 12, 2017: International Journal of Colorectal Disease
https://www.readbyqxmd.com/read/29234891/geometry-optimization-of-zirconium-sulfophenylphosphonate-layers-by-molecular-simulation-methods
#14
Jakub Škoda, Miroslav Pospíšil, Petr Kovář, Klára Melánová, Jan Svoboda, Ludvík Beneš, Vítězslav Zima
Classical molecular simulation methods were used for a detailed structural description of zirconium 4-sulfophenylphosphonate and zirconium phenylphosphonate 4-sulfophenylphosphonates with general formula Zr(HO3SC6H4PO3) x (C6H5PO3)2-x ·yH2O (x = 0.7-2; y = 0 or 2). First, models describing the structure of zirconium 4-sulfophenylphosphonate (x = 2) were calculated for the hydrated (y = 2) and dehydrated (y = 0) compounds. Subsequently, models for two mixed zirconium phenylphosphonate 4-sulfophenylphosphonates (x = 1...
December 12, 2017: Journal of Molecular Modeling
https://www.readbyqxmd.com/read/29234849/urbanization-in-sub-saharan-africa-declining-rates-of-chronic-and-recurrent-infection-and-their-possible-role-in-the-origins-of-non-communicable-diseases
#15
REVIEW
Stephen W Bickler, Andrew Wang, Said Amin, Jonathan Halbach, Radhames Lizardo, David M Cauvi, Antonio De Maio
BACKGROUND: Non-communicable diseases (NCDs), such as atherosclerosis and cancers, are a leading cause of death worldwide. An important, yet poorly explained epidemiological feature of NCDs is their low incidence in under developed areas of low-income countries and rising rates in urban areas. METHODS: With the goal of better understanding how urbanization increases the incidence of NCDs, we provide an overview of the urbanization process in sub-Saharan Africa, discuss gene expression differences between rural and urban populations, and review the current NCD determinant model...
December 12, 2017: World Journal of Surgery
https://www.readbyqxmd.com/read/29234315/food-associated-lactobacillus-plantarum-and-yeasts-inhibit-the-genotoxic-effect-of-4-nitroquinoline-1-oxide
#16
Roberta Prete, Rosanna Tofalo, Ermanno Federici, Aurora Ciarrocchi, Giovanni Cenci, Aldo Corsetti
Lactic acid bacteria and yeasts, representing the prevailing microbiota associated with different foods generally consumed without any cooking, were identified and characterized in vitro for some functional properties, such as acid-bile tolerance and antigenotoxic activity. In particular, 22 Lactobacillus plantarum strains and 14 yeasts were studied. The gastro-intestinal tract tolerance of all the strains was determined by exposing washed cell suspensions at 37°C to a simulated gastric juice (pH 2.0), containing pepsin (0...
2017: Frontiers in Microbiology
https://www.readbyqxmd.com/read/29234158/pkwmeb-integration-of-kruskal-wallis-test-with-empirical-bayes-under-polygenic-background-control-for-multi-locus-genome-wide-association-study
#17
Wen-Long Ren, Yang-Jun Wen, Jim M Dunwell, Yuan-Ming Zhang
Although nonparametric methods in genome-wide association studies (GWAS) are robust in quantitative trait nucleotide (QTN) detection, the absence of polygenic background control in single-marker association in genome-wide scans results in a high false positive rate. To overcome this issue, we proposed an integrated nonparametric method for multi-locus GWAS. First, a new model transformation was used to whiten the covariance matrix of polygenic matrix K and environmental noise. Using the transferred model, Kruskal-Wallis test along with least angle regression was then used to select all the markers that were potentially associated with the trait...
December 13, 2017: Heredity
https://www.readbyqxmd.com/read/29234157/spatial-genetic-structure-in-american-black-bears-ursus-americanus-female-philopatry-is-variable-and-related%C3%A2-to-population-history
#18
Thea V Kristensen, Emily E Puckett, Erin L Landguth, Jerrold L Belant, John T Hast, Colin Carpenter, Jaime L Sajecki, Jeff Beringer, Myron Means, John J Cox, Lori S Eggert, Don White, Kimberly G Smith
Previously, American black bears (Ursus americanus) were thought to follow the pattern of female philopatry and male-biased dispersal. However, recent studies have identified deviations from this pattern. Such flexibility in dispersal patterns can allow individuals greater ability to acclimate to changing environments. We explored dispersal and spatial genetic relatedness patterns across ten black bear populations-including long established (historic), with known reproduction >50 years ago, and newly established (recent) populations, with reproduction recorded <50 years ago-in the Interior Highlands and Southern Appalachian Mountains, United States...
December 13, 2017: Heredity
https://www.readbyqxmd.com/read/29234156/role-of-atp-hydrolysis-in-cyanobacterial-circadian-oscillator
#19
Sumita Das, Tomoki P Terada, Masaki Sasai
A cyanobacterial protein KaiC shows a stable oscillation in its phosphorylation level with approximately one day period when three proteins, KaiA, KaiB, and KaiC, are incubated in the presence of ATP in vitro. During this oscillation, KaiC hydrolyzes more ATP molecules than required for phosphorylation. Here, in this report, a theoretical model of the KaiABC oscillator is developed to elucidate the role of this ATP consumption by assuming multifold feedback relations among reactions and structural transition in each KaiC molecule and the structure-dependent binding reactions among Kai proteins...
December 12, 2017: Scientific Reports
https://www.readbyqxmd.com/read/29234137/ratiometric-mass-spectrometry-for-cell-identification-and-quantitation-using-intracellular-dual-biomarkers
#20
Xiaoming Chen, Fangjie Wo, Jiang Chen, Jie Tan, Tao Wang, Xiao Liang, Jianmin Wu
This study proposed an easy-to-use method for cell identification and quantitation by ratiometric matrix-assisted laser desorption/ionization time-of-flight mass spectrometry (MALDI-TOF MS). Two pairs of MS peaks in the molecular fingerprint of cells were selected as intracellular dual-biomarkers due to the stability and specificity of their ratio values in different types of hepatocellular cancer (HCC) cell lines. Five types of HCC cells can be thereafter differentiated based on these two pairs of intracellular peptides/proteins...
December 12, 2017: Scientific Reports
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