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Wyniki wyszukiwania dla: STRUCTURE-BASED DRUG DESIGN
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Design of serine proteinase inhibitors by combinatorial chemistry using trypsin inhibitor SFTI‐1 as a starting structure
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Theoretical Design of the Molecular Structure of Bent-Core Mesogens with Large Second-Order Nonlinear Optical Properties
PublikacjaABSTRACT: The first hyperpolarizability of two series of moleculeswith bent-shaped structures has been calculated at the ab initio level.The two series consist of carboxyl derivatives for which somemolecules are known to exhibit banana phases and of their sulfinatehomologues that have not been synthesized yet. The final purpose isto reveal the relevance or not in synthesizing these latter molecules.The strategy is based on reporting...
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Design and Optimization of Metamaterial-Based Dual-Band 28/38 GHz 5G MIMO Antenna with Modified Ground for Isolation and Bandwidth Improvement
PublikacjaThis letter presents a high-isolation dual-band multiple-input multiple-output (MIMO) antenna based on the ground plane modification and optimized metamaterials (MMs) for 5G millimeter-wave applications. The antenna is a monopole providing a dual-band response at 5G 28/38 bands with a small physical size (4.8 × 2.9 × 0.762 mm3, excluding the feeding line). The MIMO consists of two symmetric radiating elements arranged adjacently...
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Synthesis and biological activity of ester derivatives of mycophenolic acid and acridines/acridones as potential immunosuppressive agents
PublikacjaImproved derivatives of mycophenolic acid (MPA) are necessary to reduce the frequency of adverse effects, this drug exerts in treated patients. In this study, MPA was coupled with N-(x-hydroxyalkyl)-9-acridone-4-carboxamides or N-(x-hydroxyalkyl)acridine-4-carboxamides to give respective ester conjugates upon Yamaguchi protocol. This esterification required protection of phenol group in MPA. Designed conjugates revealed higher...
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Prediction of Protein Structure by Template-Based Modeling Combined with the UNRES Force Field
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Performance of protein-structure predictions with the physics-based UNRES force field in CASP11
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Impact and pitfalls of scaling of left ventricular and atrial structure in population-based studies
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Analysis of Agrarian Structure in Poland in 1921 and 2002 Based on the Example of Selected Districts
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Bifunctional catalyst based on molecular structure: Spherical mesoporous TiO2 and gCN for photocatalysis
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Superconductivity in a new intermetallic structure type based on endohedral Ta@Ir7Ge4 clusters
PublikacjaWe report the observation of superconductivity at a temperature near 3.5 K for the previously unreported compound TaIr2Ge2. In addition to being a superconductor, this material displays a new crystal structure type that contains endohedral clusters, as determined by single-crystal x-ray diffraction structure refinement; the structure is more complex than those of the commonly observed tetragonal 122 intermetallic phases. Despite...
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Performance improvement of NN based RTLS by customization of NN structure - heuristic approach
PublikacjaThe purpose of this research is to improve performance of the Hybrid Scene Analysis – Neural Network indoor localization algorithm applied in Real-time Locating System, RTLS. A properly customized structure of Neural Network and training algorithms for specific operating environment will enhance the system’s performance in terms of localization accuracy and precision. Due to nonlinearity and model complexity, a heuristic analysis...
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Versatile Structure for Variable Fractional Delay Filter Based on Extracted Window Method
PublikacjaW pracy zaproponowano nową strukturę filtru ułamkowoopóźniającego o zmiennym opóźnieniu. Struktura ta umożliwia łatwą zmianę typo oraz długości implementowanego filtru. Zaproponowana struktura jest zmodyfikowaną strukturą Farrowa, której modyfikacje bazują na koncepcji metody okien wyodrębnionych. W metodzie tej filtr prawieoptymalny projektuje się stosując pojedyncze symetryczne okno wyodrębnione z dodatkową korekcją wzmocnienia...
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Crystal structure and physical properties of NpRh2Sn, a new Np-based ternary compound
PublikacjaPoprzez syntezę w piecu łukowym został otrzymany nowy związek o stechiometrii NpRh2Sn. NpRh2Sn krystalizuje w strukturze ortorombowej i wykazuje przejście PM-AFM w temperaturze Neela T_N = 34K.
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DEM modelling of concrete fracture based on its structure micro-CT images
PublikacjaW rozdziale książki zawarto numeryczne wyniki mezoskopowe dotyczące postępującego pękania betonu na poziomie kruszywa. Do badania procesu pękania belki betonowej z karbem w trzech (3D) i dwóch (2D) wymiarach zastosowano metodę elementów dyskretnych (DEM). Niejednorodność betonu uwzględniono stosując czterofazowy opis: kruszywo, zaprawa, makropustki i międzyfazowe strefy przejściowe. W obliczeniach DEM na podstawie zdjęć rentgenowskich...
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Intermolecular Interactions as a Measure of Dapsone Solubility in Neat Solvents and Binary Solvent Mixtures
PublikacjaDapsone is an effective antibacterial drug used to treat a variety of conditions. However, the aqueous solubility of this drug is limited, as is its permeability. This study expands the available solubility data pool for dapsone by measuring its solubility in several pure organic solvents: N-methyl-2-pyrrolidone (CAS: 872-50-4), dimethyl sulfoxide (CAS: 67-68-5), 4-formylmorpholine (CAS: 4394-85-8), tetraethylene pentamine (CAS:...
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Activation Energy and Inclination Magnetic Dipole Influences on Carreau Nanofluid Flowing via Cylindrical Channel with an Infinite Shearing Rate
PublikacjaThe infinite shear viscosity model of Carreau fluid characterizes the attitude of fluid flow at a very high/very low shear rate. This model has the capacity for interpretation of fluid at both extreme levels, and an inclined magnetic dipole in fluid mechanics has its valuable applications such as magnetic drug engineering, cold treatments to destroy tumors, drug targeting, bio preservation, cryosurgery, astrophysics, reaction kinetics,...
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Cell Density-Dependent Cytological Stage Profile and Its Application for a Screen of Cytostatic Agents Active Toward Leukemic Stem Cells
PublikacjaProliferation and expansion of leukemia is driven by leukemic stem cells (LSCs). Multidrug resistance (MDR) of LSCs is one of the main reasons of failure and relapses in acute myeloid leukemia (AML) treatment. In this study, we show that maintaining HL-60 at low cell culture density or applying a 240-day treatment with anthrapyridazone (BS-121) increased the percentage of primitive cells, which include LSCs determining the overall...
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Sustainable polymers targeted at the surgical and otolaryngological applications: Circularity and future
PublikacjaThe ongoing climate changes, high air and noise pollution have significant impact on humans’ health. This influence is especially visible in otolaryngology, which focuses on respiratory and hearing systems disfunctions. However, even though surgeries are done in response to diseases related to climate changes, they also have a negative impact on the environment, mostly connected with the inherence of single-use fossil fuel derived...
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Machine learning-based prediction of residual drift and seismic risk assessment of steel moment-resisting frames considering soil-structure interaction
PublikacjaNowadays, due to improvements in seismic codes and computational devices, retrofitting buildings is an important topic, in which, permanent deformation of buildings, known as Residual Interstory Drift Ratio (RIDR), plays a crucial role. To provide an accurate yet reliable prediction model, 32 improved Machine Learning (ML) algorithms were considered using the Python software to investigate the best method for estimating Maximum...
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The influence of food phytochemicals on cyclic phosphodiesterase 4 (PDE4) activity
PublikacjaCyclic phosphodiesterase 4 (PDE4) belongs to family of cyclic phosphodiesterases, which are expressed predominantly in inflammatory cells, airway smooth muscles, cardiovascular tissues and brain. Inhibitors of this family of enzymes found medicinal applications as antidepressants, antiinflamatory drugs (mainly in airway diseases) or antiasthmatics (Ibudilast). PDE4 inhibitors are also being tested for preventing the development...
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Antibiotic resistance, virulence, and phylogenetic analysis of Escherichia coli strains isolated from free-living birds in human habitats
PublikacjaWild birds can be colonized by bacteria, which are often resistant to antibiotics and have various virulence profiles. The aim of this study was to analyze antibiotic resistance mechanisms and virulence profiles in relation to the phylogenetic group of E. coli strains that were isolated from the GI tract of wildfowl. Out of 241 faecal samples, presence of E. coli resistant to a cephalosporin (ESBL/AmpC) was estimated for 33 isolates...
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Comparative Analysis of Regular Grid Based Algorithms in the Design of Graphical Control Panels
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Application of case based reasoning to hybrid expert system for electronic filter design
PublikacjaPrzedstawiono koncepcję i przykład praktycznej realizacji obiektowo zorientowanego hybrydowego systemu ekspertowego wykorzystującego rozumowanie sytuacyjne. System wykorzystuje algorytmy najbliższego sąsiada i sztuczne sieci neuronowe. System został przetestowany jako klasyfikator decyzyjny w projektowaniu filtrów elektronicznych. W budowie systemu został wykorzystany obiektowy system CLIPS, rozszerzony o wiele dodatkowych funkcji...
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Design of an Autonomous IoT Node Powered by a Perovskite-Based Wave Energy Converter
PublikacjaThis paper presents the results of experimental research focused on wave energy harvesting and its conversion to power Internet of Things (IoT) devices. The harvesting and conversion process was performed using a wave energy converter (WEC) consisting of a lead zirconate titanate piezoelectric ceramic perovskite material and a prototype power electronic circuit. The designed WEC was considered as a power supply for an end node...
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Emulsifying blends based on natural fats for eco-design of O/W emulsions
PublikacjaEmulsifier blends are most often used to stabilize and modulate the properties of cosmetic and pharmaceutical emulsions, such as skin care or application-related consistency. However, the rational design of such emulsifier blends is often not well understood, especially when their ingredients are natural raw materials. This study aimed to analyze the influence of natural fatty ingredients selected as emulsifiers on the emulsion...
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Design Considerations of GaN Transistor Based Capacitive Wireless Power Transfer System
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Design of a complex multiplier based on the convolution with the use of the polynomial residue number system
Publikacjazaproponowano realizację mnożnika zespolonego opartego na algorytmie dekompozycyjnym skavantzosa i stouraitisa. mnożenie zespolone jest wykonywane jako splot 8-punktowy. przedstawiono przykład obliczeniowy i architekturę mnożnika dla małych liczb.
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The effect of high molecular weight bio-based diamine derivative of dimerized fatty acids obtained from vegetable oils on the structure, morphology and selected properties of poly(ether-urethane-urea)s
PublikacjaIn this work, the effect of the high molecular weight bio-based diamine on the chemical structure and selected properties of poly(ether-urethane-urea)s has been investigated. The ether-urethane prepolymer was cured using 1,4-butanediol and/or bio-based diamine. Mentioned chain extenders were used separately or in the mixture, and their different molecular weight and chemical structure resulted in obtaining materials with diversified...
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Design and Optimization of Metamaterial-based Highly-isolated MIMO Antenna with High Gain and Beam Tilting Ability for 5G Millimeter Wave Applications
PublikacjaThis paper presents a wideband multiple-input multiple-output (MIMO) antenna with high gain and isolation, as well as beam tilting capability, for 5G millimeter wave (MMW) applications. A single bow-tie antenna fed by a substrate-integrated waveguide (SIW) is proposed to cover the 28 GHz band (26.5–29.5 GHz) with a maximum gain of 6.35 dB. To enhance the gain, H-shaped metamaterial (MM)-based components are incorporated into the...
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Novel Coplanar-Strip-Based Excitation Technique for Design of Broadband Circularly Polarization Antennas with Wide 3-dB Axial Ratio Beamwidth
PublikacjaIn this paper, a novel excitation technique for design of a single-point-fed compact low-profile wide-slot antennas with broadband circular polarization (CP) and wide 3 dB axial ratio (AR) beamwidth is presented. Two inverted L-shape parasitic strips placed coplanar to the microstrip line of an asymmetric CPW, and a horizontal strip that protrudes from the vertical edge of the backside ground plane of the substrate are used for...
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Influence of the addition of citric acid on the physico-chemical properties of poly(sorbitol sebacate-co- butylene sebacate)
PublikacjaThe article presents the results of the physicochemical properties of poly(sorbitol sebacate- co-butylene sebacate) (PSBS) obtained with 0.25; 0.5; 0.75; 1 mol of citric acid (KC). It was shown that PSBS obtained with 0.25 and 0.5 mol KC is characterized by the most optimal mechanical and thermal properties. As a result of the study, it was found that the use of sorbitol and citric acid allows obtaining ester materials with...
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Novel 1,2,3-Triazole Derivatives as Mimics of Steroidal System—Synthesis, Crystal Structures Determination, Hirshfeld Surfaces Analysis and Molecular Docking
PublikacjaHerein, we present the synthesis and crystal structures determination of five 4-(1-phenyl-1H-1,2,3-triazol-4-yl)phenol derivatives containing halogen atoms, 6a–e, which may be used as an excellent mimic of steroids in the drug development process. Good quality crystals obtained for all of the synthesized compounds allowed the analysis of their molecular structures. Subsequently, the determined crystal structures were used to calculate...
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Novel insights into conjugation of antitumor-active unsymmetrical bisacridine C-2028 with glutathione: characteristics of non-enzymatic and glutathione S-transferase-mediated reactions
PublikacjaUnsymmetrical bisacridines (UAs) are a novel potent class of antitumor-active therapeutics. A significant route of phase II drug metabolism is conjugation with glutathione (GSH), which can be non-enzymatic and/or catalyzed by GSH-dependent enzymes. The aim of this work was to investigate the GSH-mediated metabolic pathway of a representative UA, C 2028. GSH supplemented incubations of C-2028 with rat, but not with human, liver...
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Diminshed toxicity of C-1748, 4-methyl-9-hydroxyethylamino-1-nitroacridine, compared with its demethyl analog, C-857, corresponds to its resistance to metabolism in HepG2 cells
PublikacjaThe narrow "therapeutic window" of anti-tumour therapy may be the result of drug metabolism leading to the activation or detoxification of antitumour agents. The aim of this work is to examine (i) whether the diminished toxicity of a potent antitumour drug, C-1748, 9-(2'-hydroxyethylamino)-4-methyl-1-nitroacridine, compared with its 4-demethyl analogue, C-857, results from the differences between the metabolic pathways for the...
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Crystal structure and physical properties of NpRh,Sn, a new Np-based ternary compound
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Vanadium complexes with salicylaldehyde-based Schiff base ligands—structure, properties and biological activity
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New Content Based Image Retrieval database structure using Query by Approximate Shapes
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Amide/Amino-Based Functional Additives for Lubricants: Structure, Antimicrobial Activity and Wear Resistance
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Influence of Phase Composition on Dielectric Properties of Bismuth-Based Ceramics with Scheelite-Type Structure
PublikacjaGoal of the present research was to study dielectric properties of BiNbO4 ceramics fabricated by solid state reaction route followed with pressureless sintering. The samples were fabricated from the mixture of oxides, viz. Nb2O5 and Bi2O3. Apart from stoichiometric amount an excess of 3%, 5% and 10% by mole of Bi2O3 was used. It was found that an excess amount of Bi2O3 oxide caused formation of Bi5Nb3O15 minor phase in amount of...
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Physics-based protein-structure prediction using a hierarchical protocol based on the UNRES force field: Assessment in two blind tests
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Rapid and simple multi-analyte LC–MS/MS method for the determination of benzodiazepines and Z-hypnotic drugs in blood samples: Development, validation and application based on three years of toxicological analyses
PublikacjaBenzodiazepines (BZDs) and Z-drugs have been particularly important treatments for sleeping and anxiety disorders for many years. However, recently, a number of new benzodiazepines (named designer benzodiazepines, DBZDs) were synthesised, but some of them have never been used in the clinic; they reached the black drug market as new psychoactive substances and are used for recreational purposes. The abuse of these substances has...
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Electrophoretic Deposition of Chitosan/Eudragit E 100/AgNPs Coatings for Controlled Release of Antibacterial Substance
PublikacjaThe development of bacterial infection of the tissues surrounding an implant is one of the leading causes of implant surgery failure. In order to prevent the deposition of bacteria on the implant surface and the formation of biofilm, coatings that exhibit antibacterial properties are manufactured. However, the problem is the controlled release of the therapeutic substance from the coating over the extended life of the implant [1],...
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Determination of impurities in pharmaceutical products using LC-MS
PublikacjaPharmaceutical products can be contaminated by residues of solvents, reagents (used for the synthesis) or degradation products. Impurities in drug may pose a risk to human health and life, therefore analysis and identification of impurities in pharmaceutical products is veryimportant and inevitable.High performance liquid chromatography coupled with mass spectrometry (MS) is very useful technique for identification impurities in...
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Optoelectronic investigation of nanodiamond interactions with human blood
PublikacjaWe present optoelectronic investigation of in vitro interactions of whole human blood with different nanodiamond biomarkers. Plasmo-chemical modifications of detonation nanodiamond particles gives the possibility for controlling their surface for biological applications. Optical investigations reveal the biological activity of nanodiamonds in blood dependent on its surface termination. We compare different types of nanodiamonds:...
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Selected Methods for the Chemical Phosphorylation and Thiophosphorylation of Phenols
PublikacjaThis Focus Review gathers together a selection of methods for the chemical phosphorylation of phenols that employ three‐ and four‐coordinate phosphorus compounds. Phosphorylated scaffolds can exhibit enhanced properties compared to their non‐phosphorylated analogues, such as increased biological activity and increased/decreased solubility; as such, phosphorus compounds have gained more and more interest in organic and medicinal...
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Design and Characterization of a Planar Structure Wideband Millimeter-Wave Antenna with Wide Beamwidth for Wearable off-body Communication Applications
PublikacjaThis letter presents the design of a planar single-layer wideband antenna featuring wide beamwidth has well as high and stable in-band gain. The proposed antenna is a planar monopole fed by a bottom-grounded coplanar waveguide to realize wide beamwidth in both the xz- and yz-planes. Simultaneous optimization of all adjustable antenna parameters, carried out at the full-wave electromagnetic simulation level. The constructive interference...
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On a risk-based method for safety assessment of a ship in critical conditions at the preliminary design stage.
PublikacjaW pracy przedstawiono wybrane rezultaty badań na temat metody oceny bezpieczeństwa statków w warunkach krytycznych, na etapie projektu wstępnego. Podano główne założenia nowoczesnego podejścia do oceny bezpieczeństwa statków. Przedstawiono opis metody do projektowania statków dla bezpieczeństwa, w warunkach krytycznych. Opisano główne elementy modelu obliczeniowego. Podano wybrane wyniki obliczeń. Opisano propozycje dalszych badań.
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Rapid communication: Computational simulation and analysis of a candidate for the design of a novel silk-based biopolymer
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An Automated Design of Substrate Integrated Waveguide Filters Based on Implicit Space Mapping Optimization
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Design of a Shape-Memory-Alloy-Based Carangiform Robotic Fishtail with Improved Forward Thrust
PublikacjaShape memory alloys (SMAs) have become the most common choice for the development of mini- and micro-type soft bio-inspired robots due to their high power-to-weight ratio, ability to be installed and operated in limited space, silent and vibration-free operation, biocompatibility, and corrosion resistance properties. Moreover, SMA spring-type actuators are used for developing different continuum robots, exhibiting high degrees...