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Search results for: COMPUTATIONAL DRUG DISCOVERY
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Acridinone antitumor agents: C-1311, C-1330 and C-1305 are metabolized by flavin-containing monooxygenase isoenzymes: FMO1, FMO3 and FMO5 with different rates
PublicationRekombinantowe ludzkie monooksygenazy flawinowe: FMO1, FMO3, FMO5 indukują przemiany metaboliczne wybranych do badań pochodnych akrydonu. Biotransformacja związków C-1311, C-1330 i C-1305 przez FMO prowadzi do jednego produktu o strukturze N-tlenku. Wyniki badań wskazują, że najbardziej podatna na przemiany wobec FMO jest pochodna triazoloakrydonu C-1305. Wydaje się więc, że głównymi enzymami pierwszej fazy przemian metabolicznych...
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Protective Effect of Aronia Melanocarpa Polyphenols on Cadmium Accumulation in the Body: A Study in a Rat Model of Human Exposure to this Metal
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Steroid Sulfatase Inhibitors Based on Phosphate and Thiophosphate Flavone Analogs
PublicationA series of phosphate and thiophosphate flavone derivatives were synthesized and biologically evaluated in vitro for inhibition of steroid sulfatase (STS) activity. The described synthesis includes the straightforward preparation of 7-hydroxy-2-phenyl-4H-chromen-4-one 3a, 2-(4-fluorophenyl)-7-hydroxy-4H-chromen-4-one 3b, 7-hydroxy-2-(4-(trifluoromethyl)phenyl)-4H-chromen-4-one 3c, 7-hydroxy-2-(p-tolyl)-4H-chromen-4-one 3d modified...
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The role of intestine and liver in glucuronidation of the imidazo- and triazoloacridinone antitumor agents, C-1311 and C-1305: High affinity substrates for UGT1A10
PublicationCelem przeprowadzonych badań było określenie roli poszczególnych izoform UDP-glukuronylotransferazy (UGT)oraz mikrosomów jelita(HIM)i wątroby (HLM) wyizolowanych od różnych pacjentów w metabolizmie pochodnych akrydonu, związków C-1311 i C-1305. Wykazano, że rodziną UGT katalizującą przemiany C-1305 i C-1311 jest UGT1A, z najwyższą aktywnością wykazywaną przez pozawątrobowy izoenzym UGT1A10. Rozkład aktywności frakcji mikrosomalnych...
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Biotransformation of abused synthetic cannabinoids, JWH-018 and JWH-073, by human cytochromes P450 and UDP-glucuronosyltransferases
PublicationZwiązki oznaczone symbolami JWH-018 i JWH-073 są syntetycznymi pochodnymi kanabinoidów, obecnymi w preparatach o działaniu psychoaktywnym (K2/Spice). Wcześniejsze badań wykazały, że u osób przyjmujących tzw. ''legalną marihuanę'', głównymi produktami biotransformacji obecnymi w moczu były hydroksylowe pochodne obu związków, jak również ich glukuronidy. W związku z tym celem prowadzonych badań było określenie roli poszczególnych...
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Genotoxicity of selected pharmaceuticals, their binary mixtures, and varying environmental conditions – study with human adenocarcinoma cancer HT29 cell line
PublicationPharmaceutical residues are present in the environment in mixtures and their adverse effects may also result from interactions that occur between compounds. Studies presented in this work focus on genotoxicity of pharmaceuticals from different therapeutic groups in mixtures and in individual solutions impacted with different environmental conditions assessed using comet assay (alkaline approach). Binary mixtures of pharmaceuticals...
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Role of Human UDP-Glucuronosyltransferases in the Biotransformation of the Triazoloacridinone and Imidazoacridinone Antitumor Agents C-1305 and C-1311 : Highly Selective Substrates for UGT1A10
Publication5-Diethylaminoethylamino-8-hydroxyimidazoacridinone, C-1311 (NSC-645809), is an antitumor agent shown to be effective against breast cancer in phase II clinical trials. A similar compound, 5-dimethylaminopropylamino-8-hydroxytriazoloacridinone, C-1305, shows high activity against experimental tumors and is expected to have even more beneficial pharmacological properties than C-1311. Previously published studies showed that these...
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Molecular Recognition in Complexes of TRF Proteins with Telomeric DNA
PublicationTelomeres are specialized nucleoprotein assemblies that protect the ends of linear chromosomes. In humans and many other species, telomeres consist of tandem TTAGGG repeats bound by a protein complex known as shelterin that remodels telomeric DNA into a protective loop structure and regulates telomere homeostasis. Shelterin recognizes telomeric repeats through its two major components known as Telomere Repeat-Binding Factors, TRF1...
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Increased Certification of Semi-device Independent Random Numbers using Many Inputs and More Postprocessing
PublicationQuantum communication with systems of dimension larger than two provides advantages in information processing tasks. Examples include higher rates of key distribution and random number generation. The main disadvantage of using such multi-dimensional quantum systems is the increased complexity of the experimental setup. Here, we analyze a not-so-obvious problem: the relation between randomness certification and computational requirements...
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Efficient Surrogate Modeling and Design Optimization of Compact Integrated On-Chip Inductors Based on Multi-Fidelity EM Simulation Models
PublicationHigh-performance and small-size on-chip inductors play a critical role in contemporary radio-frequency integrated circuits. This work presents a reliable surrogate modeling technique combining low-fidelity EM simulation models, response surface approximations based on kriging interpolation, and space mapping technology. The reported method is useful for the development of broadband and highly accurate data-driven models of integrated...
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Impact of selected drugs and their binary mixtures on the germination of Sorghum bicolor (sorgo) seeds
PublicationThe aim of this study was to assess the toxicological potential of binary drug mixtures and individual drugs under different pH conditions with different inorganic ion additions on the germination of Sorghum bicolor (sorgo) seeds. To assess whether the given drug mixtures were more phytotoxic than the individual compounds, concentration addition (CA) and independent action (IA) approaches were applied to estimate the predicted...
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Quantitative Storytelling in the Making of a Composite Indicator
PublicationThe reasons for and against composite indicators are briefly reviewed, as well as the available theories for their construction. After noting the strong normative dimension of these measures—which ultimately aim to ‘tell a story’, e.g. to promote the social discovery of a particular phenomenon, we inquire whether a less partisan use of a composite indicator can be proposed by allowing more latitude in the framing of its construction....
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Expedited Variable-Resolution Surrogate Modeling of Miniaturized Microwave Passives in Confined Domains
PublicationDesign of miniaturized microwave components is largely based on computational models, primarily, full-wave electromagnetic (EM) simulations. EM analysis is capable of giving an accurate account for cross-coupling effects, substrate and radiation losses, or interactions with environmental components (e.g., connectors). Unfortunately, direct execution of EM-based design tasks such as parametric optimization or uncertainty quantification,...
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Problem of aggregation in dye-DNA interaction, calorimetry studies
PublicationNucleic acids are the biological target for many antimicrobial, antitumor and antiviral drugs. Ligand-DNA interactions can be classified into two major categories: 1. covalent binding, which can provide to intermolecular adducts, 2. physico-chemical interactions, which can be divided into intercalation (e.g. adriamycin) or groove binding (e.g. dystamycin). There are several methods to investigate interactions between drug and DNA....
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ECG measurement in the bathtub - getting into the bathtub- men
Open Research DataThe measurement data shows the measurement of the ECG signal in water in the bathtub. The data includes the measurement time, the reference ECG signal from the chest, and the ECG signal measured by electrodes placed in the bathtub without contact with the human body. Using the presented data, it is possible to estimate the optimal arrangement of measuring...
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International Symposium on Applied Computational Intelligence and Informatics
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IEEE Workshop on Computational Intelligence in Virtual Environments
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IEEE Symposium on Computational Intelligence in Cyber Security
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IEEE Symposium on Computational Intelligence for Financial Engineering
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IEEE Workshop on Computational Intelligence in Aerospace Applications
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IEEE Symposium on Computational Intelligence and Data Mining
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Australian Conference on Artificial Life and Computational Intelligence
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IEEE Symposium on Computational Intelligence in Control and Automation
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International Conference on Theory and Applications of Computational Science
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IEEE Symposium on Computational intelligence for Image Processing
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IEEE Workshop on Computational Intelligence for Visual Intelligence
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Design of horizontal axis wind and water turbines
PublicationThe basic hydrodynamic principles of horizontal axis turbines are presented. Computational methods based on vortex theory for design of such turbines and for calculation of their hydro or aerodynamic characteristics are described in detail. These methods are applicable both to wind and water turbines. The influence of detailed turbine geometry on its characteristics is presented. Several practical computational examples of different...
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Schematiclab.com – A web tool for the design and analysis of electrical circuits
PublicationAlong with a general progress in the modern computational tools, dynamic development of Internet applications using the cloud methodology and solutions is now observed. Clearly, also the applications installed locally, and being commonly used previously, are gradually gaining their counterparts in computational network clouds. The clouds have also brought new service sales opportunities. Namely, the service sales model based on...
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Speed sensorless induction motor drive with predictive current controller
PublicationToday, speed sensorless modes of operation are becoming standard solutions in the area of electric drives. This paper presents a speed sensorless control system of an induction motor with a predictive current controller. A closed-loop estimation system with robustness against motor parameter variation is used for the control approach. The proposed algorithm has been implemented using field-programmable gate arrays (FPGAs) and a...
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An Efficient Framework For Fast Computer Aided Design of Microwave Circuits Based on the Higher-Order 3D Finite-Element Method
PublicationIn this paper, an efficient computational framework for the full-wave design by optimization of complex microwave passive devices, such as antennas, filters, and multiplexers, is described. The framework consists of a computational engine, a 3D object modeler, and a graphical user interface. The computational engine, which is based on a finite element method with curvilinear higher-order tetrahedral elements, is coupled with built-in...
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Data regarding a new, vector-enzymatic DNA fragment amplification-expression technology for the construction of artificial, concatemeric DNA, RNA and proteins, as well as biological effects of selected polypeptides obtained using this method
PublicationApplications of bioactive peptides and polypeptides are emerging in areas such as drug development and drug delivery systems. These compounds are bioactive, biocompatible and represent a wide range of chemical properties, enabling further adjustments of obtained biomaterials. However, delivering large quantities of peptide derivatives is still challenging. Several methods have been developed for the production of concatemers –...
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Ipertrofan Revisited—The Proposal of the Complete Stereochemistry of Mepartricin A and B
PublicationBeing a methyl ester of partricin, the mepartricin complex is the active substance of a drug called Ipertrofan (Tricandil), which was proven to be useful in treatment of benign prostatic hyperplasia and chronic nonbacterial prostatitis/chronic pelvic pain syndrome. Nevertheless, no direct structural evidence on the stereochemistry of its components has been presented to date. In this contribution, we have conducted detailed, NMR-driven...
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Nowe substancje psychoaktywne CZ. II. SYNTETYCZNE KANNABINOIDY - CHARAKTERYSTYKA, METODY OZNACZANIA I WYZWANIA ANALITYCZNE
PublicationDo nielegalnego obrotu co roku trafiają nowe związki o działaniu psychoaktywnym. Dostęp do takich substancji nie jest trudny, gdyż są one łatwo dostępne w wielu krajach, głównie w sklepach internetowych. Ponadto, organy ścigania i wymiar sprawiedliwości nie nadążają z wprowadzaniem tych substancji na listy substancji zakazanych przez co ich kontrola jest bardzo utrudniona. Syntetyczne kannabinoidy to grupa związków chemicznych,...
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European Conference on Machine Learning and Principles and Practice of Knowledge Discovery in Database (PKDD and ECML combined from 2008)
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Probabilistic sensitivity of the limit states of structures using Monte Carlom simulation
PublicationThe paper presents the concept of probabilistic sensitivity of structural limit states with respect to given design variables. A general idea is presented, illustrated by a simple case solved in an analytical way. More general approach is presented for the engineering structures, in this case a dedicated Monte Carlo simulation procedure is involved as part of the methodology. Illustration of the engineering case is done, by means...
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Modeling of truss with cold-formed section and positive eccentricity in the node
PublicationThis work is dedicated to establishing the load carrying capacity of tensed and compressed truss’ nodes made of cold-formed open cross sections. The occurrence of bending in the truss’ nodes is the result of a specific production technology for system lattice girders assumed by the designer and the producer. The aim of this research is to present the methodology of conduct for creation of computational models that best depict the...
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Advanced Potential Energy Surfaces for Molecular Simulation
PublicationAdvanced potential energy surfaces are defined as theoretical models that explicitly include many-body effects that transcend the standard fixed-charge, pairwise-additive paradigm typically used in molecular simulation. However, several factors relating to their software implementation have precluded their widespread use in condensed-phase simulations: the computational cost of the theoretical models, a paucity of approximate models...
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Relicts of the 16th-century cellar by the St Mary's Church in Gdansk / Relikty piwnicy z XVI w. przy kościele Wniebowzięcia NMP w Gdańsku
PublicationSaint Mary’s church in Gdańsk, one of the largest brick Gothic temples in the World, has got no external chapels – except the House of Councils. Its architectural form, however, is not the result of implementation of one project, but realization of a few transforming concepts. The discovery of the relicts of the 16 th century cellars, located in the corner of the transept and the northern aisle, gives an idea of the process...
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The occurrence and role of Nitrospira in nitrogen removal systems
PublicationApplication of the modern microbial techniques changed the paradigm about the microorganisms performing nitrification. Numerous investigations recognized representatives of the genus Nitrospira as a key and predominant nitrite-oxidizing bacteria in biological nutrient removal systems, especially under low dissolved oxygen and substrate conditions. The recent discovery of Nitrospira capable of performing complete ammonia oxidation...
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New Unsymmetrical Bisacridine Derivatives Noncovalently Attached to Quaternary Quantum Dots Improve Cancer Therapy by Enhancing Cytotoxicity toward Cancer Cells and Protecting Normal Cells
PublicationThe use of nanoparticles for the controlled drug delivery to cells has emerged as a good alternative to traditional systemic delivery. Quantum dots (QDs) offer potentially invaluable societal benefits such as drug targeting and in vivo biomedical imaging. In contrast, QDs may also pose risks to human health and the environment under certain conditions. Here, we demonstrated that unique combination of nanocrystals core components...
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Impact of inorganic ions and pH variations on toxicity and endocrine potential of selected environmentally relevant pharmaceuticals
PublicationAssessment of the impact of pharmaceutical residues on living organisms is a very complex subject. Apart from taking into account the toxicity of individual compounds, environmental factors should also be taken into account. In this paper, attempts were made to assess the impact of coexisting inorganic ions and changes in pH on the toxicity of ten selected pharmaceuticals. Two bioassays were used to measure the estrogenic and androgenic...
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Metabolism of antitumour agent 1-nitroacridine derivative, C-1748 in pancreatic cancer cell lines
PublicationPancreatic cancer has the highest mortality rate of all major cancers because of limited treatment options. Surgical removal of the tumour is possible only in its early stage, nevertheless the asymptomatic development very often makes unable an accurate diagnose. In the case of metastatic pancreatic cancer only chemotherapy, mainly with gemcitabine, can be offered to patients. However, common resistance towards gemcitabine imposes...
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ECG measurement in the bathtub - drl on the outside of the bathtub on one side- men
Open Research DataThe measurement data shows the measurement of the ECG signal in water in the bathtub. The data includes the measurement time, the reference ECG signal from the chest, and the ECG signal measured by electrodes placed in the bathtub without contact with the human body. Using the presented data, it is possible to estimate the optimal arrangement of measuring...
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ECG measurement in the bathtub - electrodes at the feet, drl behind the back - women
Open Research DataThe measurement data shows the measurement of the ECG signal in water in the bathtub. The data includes the measurement time, the reference ECG signal from the chest, and the ECG signal measured by electrodes placed in the bathtub without contact with the human body. Using the presented data, it is possible to estimate the optimal arrangement of measuring...
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ECG measurement in the bathtub - electrodes at buttocks, strengthening 2x smaller, drl at buttocks - women
Open Research DataThe measurement data shows the measurement of the ECG signal in water in the bathtub. The data includes the measurement time, the reference ECG signal from the chest, and the ECG signal measured by electrodes placed in the bathtub without contact with the human body. Using the presented data, it is possible to estimate the optimal arrangement of measuring...
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ECG measurement in the bathtub - electrodes on the sides of the bathtub at the buttocks, drl at the feet - women
Open Research DataThe measurement data shows the measurement of the ECG signal in water in the bathtub. The data includes the measurement time, the reference ECG signal from the chest, and the ECG signal measured by electrodes placed in the bathtub without contact with the human body. Using the presented data, it is possible to estimate the optimal arrangement of measuring...
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ECG measurement in the bathtub - one side of the bathtub is grounded, drl outside the bathtub - men
Open Research DataThe measurement data shows the measurement of the ECG signal in water in the bathtub. The data includes the measurement time, the reference ECG signal from the chest, and the ECG signal measured by electrodes placed in the bathtub without contact with the human body. Using the presented data, it is possible to estimate the optimal arrangement of measuring...
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ECG measurement in the bathtub - electrodes on the sides of the bathtub at the knees - women
Open Research DataThe measurement data shows the measurement of the ECG signal in water in the bathtub. The data includes the measurement time, the reference ECG signal from the chest, and the ECG signal measured by electrodes placed in the bathtub without contact with the human body. Using the presented data, it is possible to estimate the optimal arrangement of measuring...
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ECG measurement in the bathtub - electrodes on the sides of the bathtub, sitting motionless - women
Open Research DataThe measurement data shows the measurement of the ECG signal in water in the bathtub. The data includes the measurement time, the reference ECG signal from the chest, and the ECG signal measured by electrodes placed in the bathtub without contact with the human body. Using the presented data, it is possible to estimate the optimal arrangement of measuring...
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ECG measurement in the bathtub - electrodes on the sides of the bathtub at the knees, signal amplification x2 - women
Open Research DataThe measurement data shows the measurement of the ECG signal in water in the bathtub. The data includes the measurement time, the reference ECG signal from the chest, and the ECG signal measured by electrodes placed in the bathtub without contact with the human body. Using the presented data, it is possible to estimate the optimal arrangement of measuring...