Search results for: IN SILICO METABOLISM PREDICTION
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News that Moves the Market: DSEX-News Dataset for Forecasting DSE Using BERT
PublicationStock market is a complex and dynamic industry that has always presented challenges for stakeholders and investors due to its unpredictable nature. This unpredictability motivates the need for more accurate prediction models. Traditional prediction models have limitations in handling the dynamic nature of the stock market. Additionally, previous methods have used less relevant data, leading to suboptimal performance. This study...
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Removal of cyclohexane and ethanol from air in biotrickling filters inoculated with Candida albicans and Candida subhashii
PublicationThis paper presents investigations on the removal of cyclohexane and ethanol from air in polyurethane- -packed biotrickling filters, inoculated with Candida albicans and Candida subhashii fungal species. Results on process performance together with flow cytometry analyses of the biofilm formed over packing elements are presented and discussed. The results indicate that the presence of ethanol enhances the removal efficiency of cyclohexane...
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Biosynthetic and synthetic access to amino sugars.
PublicationAmino sugars are important constituents of a number of biomacromolecules and products of mi crobial secondary metabolism, including antibiotics. For most of them, the amino group is located at the positions C1, C2 or C3 of the hexose or pentose ring. In biological systems, amino sugars are formed due to the catalytic activity of specific aminotransferases or amidotransferases by introducing an amino functionality derived from L-glutamate...
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Determination of long-chain aldehydes using a novel quartz crystal microbalance sensor based on a biomimetic peptide
PublicationThere is an increasingly popular trend aimed at improvement of fundamental metrological parameters of sensors via implementation of materials mimicking biological olfactory systems. This study presents investigation on usefulness of the peptide mimicking HarmOBP7 region as a receptor element of the piezoelectric sensor for selective analysis of long-chain aldehydes. Identification of odorant binding proteins creates new possibilities...
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Biochemical, Structural Analysis, and Docking Studies of Spiropyrazoline Derivatives
PublicationIn this study, we evaluated the antiproliferative potential, DNA damage, crystal struc‐ tures, and docking calculation of two spiropyrazoline derivatives. The main focus of the research was to evaluate the antiproliferative potential of synthesized compounds towards eight cancer cell lines. Compound I demonstrated promising antiproliferative properties, especially toward the HL60 cell line, for which IC50 was equal to 9.4 μM/L....
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Impact of obesity on cardiovascular health
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On autoregressive spectrum estimation using the model averaging technique
PublicationThe problem of estimating spectral density of a nonstationary process satisfying local stationarity conditions is considered. The proposed solution is a two step procedure based on local autoregressive (AR) modeling. In the first step Bayesian-like averaging of AR models, differing in order, is performed. The main contribution of the paper is development of a new final-prediction-error-like statistic, which can be used to select...
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Progressive failure analysis of laminates in the framework of 6-field nonlinear shell theory
PublicationThe paper presents the model of progressive failure analysis of laminates incorporated into the 6-field non-linear shell theory with non-symmetrical strain measures of Cosserat type. Such a theory is specially recommended in the analysis of shells with intersections due to its specific kinematics including the so-called drilling rotation. As a consequence of asymmetry of strain measures, modified laminates failure criteria must...
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Recovering Sound Produced by Wind Turbine Structures Employing Video Motion Magnification
PublicationThe recordings were made with a fast video camera and with a microphone. Using fast cameras allowed for observation of the micro vibrations of the object structure. Motion-magnified video recordings of wind turbines on a wind farm were made for the purpose of building a damage prediction system. An idea was to use video to recover sound & vibrations in order to obtain a contactless diagnostic method for wind turbines. The recovered signals...
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Residence time distribution in rapid multiphase reactors
PublicationResidence time distribution (RTD) provides information about average hydraulic residence time and the distribution of material in the reactor. A method for determining RTD for reactors with very short hydraulic residence times is deconvolution based on extraction of real RTD by the analysis of a non-ideal input signal. The mean residence time and dispersion were determined for the spinning fluids reactor (SFR). For the first time...
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Numerical modelling and experimental verification of compressible squeeze film pressure
PublicationThe validity of using the Reynolds equation for compressible squeeze film pressure was tested with computational fluid dynamics (CFD). A squeeze film air bearing was instrumented with pressure sensors and non-contacting displacement probes to provide transient measurements of film thickness and pressure. The film thickness measurements also provided input parameters to the numerical prediction. However, numerical results showed...
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Modeling of Performance, Reliability and Energy Efficiency in Large-Scale Computational Environment
PublicationLarge scale of complexity of distributed computational systems imposes special challanges for prediction of quality in such systems.Existing quality models for lower-scale systems include functionality,performance,reliability,flexibility and usability.Among these attributes,performance and reliability have a particular significance to the large-scale systems computing quality modeling due to their strong dependence on the system...
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Simplified AutoDock force field for hydrated binding sites
Publicationhas been extracted from the Protein Data Bank and used to test and recalibrate AutoDock force field. Since for some binding sites water molecules are crucial for bridging the receptor-ligand interactions, they have to be included in the analysis. To simplify the process of incorporating water molecules into the binding sites and make it less ambiguous, new simple water model was created. After recalibration of the force field on...
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Lattice filter based autoregressive spectrum estimation with joint model order and estimation bandwidth adaptation
PublicationThe problem of parametric, autoregressive model based estimation of a time-varying spectral density function of a nonstationary process is considered. It is shown that estimation results can be considerably improved if identification of the autoregressive model is carried out using the two-sided doubly exponentially weighted lattice algorithm which combines results yielded by two one-sided lattice algorithms running forward in...
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Numerical investigations on early indicators of fracture in concrete at meso-scale.
PublicationFracture is a major reason of the global failure of concretes. The understanding of fracture is important to ensure the safety of structures and to optimize the material behaviour. In particular an early prediction possibility of fracture in concretes is of major importance. In this paper, concrete fracture under bending was numerically analysed using the Discrete Element Method (DEM). The real mesoscopic structure of a concrete...
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Lattice filter based multivariate autoregressive spectral estimation with joint model order and estimation bandwidth adaptation
PublicationThe problem of parametric, autoregressive model based estimation of a time-varying spectral density function of a multivariate nonstationary process is considered. It is shown that estimation results can be considerably improved if identification of the autoregressive model is carried out using the two-sided doubly exponentially weighted lattice algorithm which combines results yielded by two one-sided lattice algorithms running...
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Geo-engineering computer simulation seems attractive but is it the real world?
PublicationCorrect formulation of the differential equation system for equilibriom conditions of subsoil, especially in terms of controlled numerical calculation, is discussed. The problem of solution stability is also considered. The solution of problems, which are ill-posed, have no practical value in the majority of cases and is this way the engineering prognosis can lead to real disaster. The object of this paper is quite relevant if...
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Modeling of Performance, Reliability and Energy Efficiency in Large-Scale Computational Environments
PublicationLarge scale of complexity of distributed computational systems imposes special challenges for prediction of quality in such systems. Existing quality models for lower-scale systems include functionality, performance, reliability, flexibility and usability. Among these attributes, performance and reliability have a particular significance to the large-scale systems computing quality modeling due to their strong dependence on the...
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A history of the physical and chemical stability of pharmaceuticals : a review
Publication: There is a great need for a broad range review of stability tests of active pharmaceutical ingredients (APIs) in comparison with current requirements contained in the pharmacopoeia. This review focuses on a pharmaceutical history of physical and chemical stability determination. Traditional knowledge must be considered in the context of physical stability, while new knowledge must be applied and acquired in terms of identification...
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Wideband Modeling of DC-DC Buck Converter with GaN Transistors
PublicationThe general wideband modeling method of the power converter is presented on the example of DC-DC buck converter with GaN High Electron Mobility Transistors (HEMT). The models of all basic and parasitic components are briefly described. The two methods of Printed Circuit Board (PCB) layout parameter extraction are presented. The results of simulation in Saber@Sketch simulation software and measurements are compared. Next, the model...
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Endothelial Dysfunction Driven by Hypoxia—The Influence of Oxygen Deficiency on NO Bioavailability
PublicationCardiovascular diseases (CVDs) are the leading cause of death worldwide. The initial stage of CVDs is characterized by endothelial dysfunction, defined as the limited bioavailability of nitric oxide (NO). Thus, any factors that interfere with the synthesis or metabolism of NO in endothelial cells are involved in CVD pathogenesis. It is well established that hypoxia is both the triggering factor as well as the accompanying factor...
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In Vitro and In Vivo Imaging-Based Evaluation of Doxorubicin Anticancer Treatment in Combination with the Herbal Medicine Black Cohosh
PublicationAs a substitution for hormone replacement therapy, many breast cancer patients use black cohosh (BC) extracts in combination with doxorubicin (DOX)-based chemotherapy. In this study, we evaluated the viability and survival of BC- and DOX-treated MCF-7 cells. A preclinical model of MCF-7 xenografts was used to determine the influence of BC and DOX administration on tumor growth and metabolism. The number of apoptotic cells after...
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Prognozowanie krzywej osiadania pala wierconego z iniekcją ciśnieniową pod podstawą
PublicationArtykuł jest kontynuacją tematyki autora dotyczącą mechanizmu działania iniekcji ciśnieniowej pod podstawą pala wierconego. W poprzednich publikacjach, autor wykazał, że iniekcja ta w głównej mierze uaktywnia zwiększone opory gruntu wzdłuż pobocznicy pala. Na tej podstawie w niniejszym artykule zaprezentowano procedurę obliczeniową prognozowania krzywą osiadania pala wierconego z iniekcją ciśnieniową pod podstawą. Przedstawiono...
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Assessment of Trajectories of Non-bankrupt and Bankrupt Enterprises
PublicationThe aim of this study is to show how long-term trajectories of enterprises can be used to increase the forecasting horizon of bankruptcy prediction models. The author used seven popular forecasting models (two from Europe, two from Asia, two from North America and one from Latin America). These models (five multivariate discriminant analysis models and two logit models) were used to develop 17-year trajectories separately for non-bankrupt...
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Modeling protein structures with the coarse-grained UNRES force field in the CASP14 experiment
PublicationThe UNited RESidue (UNRES) force field was tested in the 14th Community Wide Experiment on the Critical Assessment of Techniques for Protein Structure Prediction (CASP14), in which larger oligomeric and multimeric targets were present compared to previous editions. Three prediction modes were tested (i) ab initio (the UNRES group), (ii) contact-assisted (the UNRES- contact group), and (iii) template-assisted (the UNRES-template...
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Machine-learning methods for estimating compressive strength of high-performance alkali-activated concrete
PublicationHigh-performance alkali-activated concrete (HP-AAC) is acknowledged as a cementless and environmentally friendly material. It has recently received a substantial amount of interest not only due to the potential it has for being used instead of ordinary concrete but also owing to the concerns associated with climate change, sustainability, reduction of CO2 emissions, and energy consumption. The characteristics and amounts of the...
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Improving Effectiveness of SVM Classifier for Large Scale Data
PublicationThe paper presents our approach to SVM implementation in parallel environment. We describe how classification learning and prediction phases were pararellised. We also propose a method for limiting the number of necessary computations during classifier construction. Our method, named one-vs-near, is an extension of typical one-vs-all approach that is used for binary classifiers to work with multiclass problems. We perform experiments...
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Decisional-DNA-Based Digital Twin Implementation Architecture for Virtual Engineering Objects
PublicationDigital twin (DT) is an enabling technology that integrates cyber and physical spaces. It is well-fitted for manufacturing setup since it can support digitalized assets and data analytics for product and process control. Conventional manufacturing setups are still widely used all around the world for the fabrication of large-scale production. This article proposes a general DT implementation architecture for engineering objects/artifacts...
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A Highly Selective Biosensor Based on Peptide Directly Derived from the HarmOBP7 Aldehyde Binding Site
PublicationThis paper presents the results of research on determining the optimal length of a peptide chain to eectively bind octanal molecules. Peptides that map the aldehyde binding site in HarmOBP7 were immobilized on piezoelectric transducers. Based on computational studies, four Odorant Binding Protein-derived Peptides (OBPPs) with dierent sequences were selected. Molecular modelling results of ligand docking with selected peptides were...
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Targeting Spike‐ACE2 Interface of SARS‐CoV‐2 and its Omicron Variant: A Comparative Screening of Potential Inhibitors for Existing and Anticipating Variants Using Molecular Modelling Approach
PublicationThe recent COVID pandemic has shown major impact on public health and economic crisis. Despite the development of many vaccines and drugs against the severe acute respiratory syndrome (SARS) coronavirus 2, the pandemic still persists. The continued spread of the virus is largely driven by the emergence of viral variants such as α, β, γ, delta, epsilon spike, omicron and its subvariants (BA.1,2,3) which can evade the current vaccines...
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Amberlyst-15 catalysed synthesis of novel indole derivatives under ultrasound irradiation: Their evaluation as serotonin 5‑HT2C receptor agonists
PublicationA series of indole based novel Schiff bases was designed as potential agonists of 5‑HT2C receptor that was supported by docking studies in silico. These compounds were synthesized via Amberlyst-15 catalysed condensation of an appropriate pyrazole based primary amine with the corresponding indole-3-aldehyde under ultrasound irradiation at ambient temperature. A number of target Schiff bases were obtained...
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Bioaccumulation of metals in tissues of marine animals, Part II - metal concentrations in animal tissues
PublicationThe bioaccumulation of metals in an animal depends on a multitude of factors: biotic ones, like its body dimensions and mass, age, sex, diet, metabolism and position in the trophic web, as well as abiotic ones such as the distribution of metals in its environment, the salinity, temperature and pH of the water, habitat type, interactions with other metals. But it is diet that has the greatest influence on the accumulation of metals...
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Cabbage Juices and Indoles Modulate the Expression Profile of AhR, ERα, and Nrf2 in Human Breast Cell Lines
PublicationOur previous studies showed the diversified effect of cabbage juices and indoles on the estrogen metabolism key enzymes (CYP1A1, CYP1A2, CYP1B1) in breast epithelial cells differing in ER status, i.e., in tumorigenic—MCF7, MDA-MB-231 and non-tumorigenic—MCF10A cells. The aim of the present study was to further investigate the mechanism of chemopreventive action of cabbage juice and its active components by evaluating their effect...
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Glutathione-mediated conjugation of anticancer drugs: an overview of reaction mechanisms and biological significance for drug detoxification and bioactivation.
PublicationThe effectiveness of many anticancer drugs depends on the creation of specific metabolites that may alter their therapeutic or toxic properties. One significant route of biotransformation is a conjugation of electrophilic compounds with reduced glutathione, which can be non-enzymatic and/or catalyzed by glutathione-dependent enzymes. Glutathione usually combines with anticancer drugs and/or their metabolites to form more polar...
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How pesticides affect neonates? - Exposure, health implications and determination of metabolites
PublicationThis review covers key information related to the effects of pesticides on fetal and child health. All humans are exposed to environmental toxicants, however child's health, due to their high vulnerability, should be of special concern. They are continuously exposed to environmental xenobiotics including a wide variety of pesticides, and other pollutants. These compounds can enter the child's body through various routes, both during...
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MODELLING OF TRANSIENT FLOW IN STORM SEWERS
PublicationThe paper focuses on the assessment of second-order explicit numerical scheme for unsteady flows in sewers. In order to simulate the pressurized flow the 'Preissmann slot' concept is implemented. For simulation of the transcritical flow the original and improved McCormack scheme is used. The calculated results are compared with numerical solutions and laboratory measurements published in the technical literature. Moreover, the...
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Observing its long-term effects on a short-term, multi-day evaluation of the effectiveness of hearing aid use
PublicationThe main objective of the research study was to develop a method for evaluating the effectiveness of hearing protection with hearing aids tailored to the needs and prevailing conditions in the acoustic environments where the elderly most often reside. The method was also intended to estimate the benefits of hearing aids and allow prediction of such an effect based on a short-term trial. It is noteworthy that a short-term evaluation...
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Liniowe i nieliniowe modele wielowymiarowej kalibracji do predykcji stężenia substancji z pomiarów woltamperometrycznych
PublicationPomiary woltamperometryczne znajdują zastosowanie w wielu dziedzinach nauki i techniki, np. w przemyśle farmaceutycznym. Dane uzyskane w wyniku takich pomiarów zawierają informację odnośnie rodzaju i stężenia badanej substancji, jednakże są one często kłopotliwe w bezpośredniej interpretacji. Z tego powodu, istnieje konieczność wykorzystania odpowiednich metod matematycznych, które umożliwiają uzyskanie bezpośredniej i precyzyjnej...
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Adaptacyjny algorytm filtracji sygnału fonokardiograficznego wykorzystujący sztuczną sieć neuronową
PublicationPodstawowym problemem podczas projektowania systemu autodiagnostyki chorób serca, bazującego na analizie sygnału fonokardiograficznego (PCG), jest konieczność zapewnienia, niezależnie od warunków zewnętrznych, sygnału o wysokiej jakości. W artykule, bazując na zdolności Sztucznej Sieci Neuronowej (SSN) do predykcji sygnałów periodycznych oraz quasi-periodycznych, został opracowany adaptacyjny algorytm filtracji dźwięków serca....
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Combination of instrumental and qualitative descriptive analysis for evaluation of selected tonic waters quality features
PublicationThe combination of sensory and instrumental analysis was applied for quality assurance of selected tonic waters. The Quantitative Descriptive Analysis (QDA) in terms of fourteen sensory attributes (aroma, astringency, bite, burn, numbing, tongue heaviness, carbonation, mouth coating, sweet taste, sour taste, bitter taste, sweet aftertaste, sour aftertaste, bitter aftertaste) of selected tonic waters was performed by sensory experts....
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Concrete mix design using machine learning
PublicationDesigning a concrete mix is a process of synthesizing many components, it is not a simple process and requires extensive technical knowledge. The design process itself focuses on obtaining the required strength of concrete. Very often designing a concrete mix takes into account the need to maintain the proper water-demand and frost-resistance features. The parameters that influence the concrete class most significantly are the...
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Proceedings of the fib Symposium 2019: Concrete - Innovations in Materials, Design and Structures 2019
PublicationDesigning a concrete mix is a process of synthesizing many components, it is not a simple process and requires extensive technical knowledge. The design process itself focuses on obtaining the required strength of concrete. Very often designing a concrete mix takes into account the need to maintain the proper water-demand and frost-resistance features. The parameters that influence the concrete class most significantly are the...
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A city and a wind farm. Landscape perspective
PublicationThe aim of the paper is to present the problems of the location of the wind farms in close neighbourhood to the historical cities, and the ways to minimize the potential landscape threats. The production of clean energy is obligatory in EU. In spite of how positive to the environment the wind energy production is, it may cause negative effects. The results of landscape studies of two towns in Poland prove that the location of such...
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Estimation of the steam condensation flow via CFD methods
PublicationThe results of numerical simulations to predict the performance of different steam models have been presented. All of the considered models of steam condensation have been validated on the base of benchmark experiment employing expansion in nozzle and next on the low pressure part of the steam turbine stage. For numerical analysis three models have been finally used – the ideal steam model without condensation, an equilibrium steam...
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Localization of impulsive disturbances in archive audio signals using predictive matched filtering
PublicationThe problem of elimination of impulsive disturbances from archive audio signals is considered and its new solution, called predictive matched filtering, is proposed. The new approach is based on the observation that a large percentage of noise pulses corrupting archive audio recordings have highly repetitive shapes that match several typical “patterns”, called click templates. To localize noise pulses, click templates can be correlated...
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MESOSCALE FUNCTIONS OF GPS SLANT DELAY
PublicationThe paper presents a computer module for GPS slant delay determination using data from COAMPS (Coupled Ocean/Atmosphere Mesoscale Prediction System) mesoscale non-hydrostatic model of the atmosphere which is run on IA64 Feniks computer cluster in the Department of Civil Engineering and Geodesy of the Military University of Technology. The slant delay is the result of integrating the ray (eikonal) equation for the spatial function...
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Robustness Analysis of a Distributed MPC Control System of a Turbo-Generator Set of a Nuclear Plant – Disturbance Issues
PublicationTypically, there are two main control loops with PI controllers operating at each turbo-generator set. In this paper, a distributed model predictive controller with local quadratic model predictive controllers for the turbine generator is proposed instead of a set of classical PI controllers. The local quadratic predictive controllers utilize step-response models for the controlled system components. The parameters of these models...
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Evaluation of Partial Nitritation/Anammox (PN/A) Process Performance and Microorganisms Community Composition under Different C/N Ratio
PublicationA one-stage partial nitritation/anammox (PN/A) process with intermittent aeration is possible under sidestream conditions, but implementation in a mainstream is a challenge due to increased Carbon/Nitrogen (C/N) ratios in domestic wastewater. This study investigated the effect of C/N ratios on process efficiency and the effect of narrowing non-aeration time on process improvement at high chemical oxygen demand (COD) load. An increase...
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Bioavailability of Tannins and Other Oligomeric Polyphenols: a Still to Be Studied Phenomenon
PublicationPurpose of Review Polyphenols are a group of plant secondary metabolites characterized with the presence ofmultiples of phenol structural units. Tannins are plant originated phenolic substances, which play an important role in plant defense system as well as have found applications in medicine, industry, and other fields of human activity. Despite these, the mechanisms of bioavailability of these substances are poorly studied and...
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Anticancer Imidazoacridinone C-1311 is Effective in Androgen-Dependent and Androgen-Independent Prostate Cancer Cells
PublicationAndrogen receptor (AR) plays a crutial role in prostate cancer (PCa) development and metastasis. Here, we reported potent anti-PCa activity of a small molecule imidazoacridinone C-1311. In AR-positive PCa cells, C-1311 was found to inhibit the transcriptional activity of AR uncovering a novel mechanism that may be relevant for its anticancer effect. Mechanistically, C-1311 decreased AR binding to prostate-specific antigen (PSA)...