displaying 1000 best results Help
Search results for: STRUCTURE-BASED DRUG DESIGN
-
Praca z drewnem - Przestrzeń eksperymentu w tworzeniu architektury; Crafting Wood - Space of experiment in making architecture
PublicationW artykule przedstawiono eksperymenty z materiałem w tworzeniu architektury prowadzące do praktycznych rozwiązań w konstrukcji budynku. Takie podejście do tematyki zastosowania materiałów w architekturze nakreśla praktyczne aspekty tworzenia przestrzeni podczas pracy np. z drewnem. Podejście przedstawiono w kontekście dziedzictwa kulturowego podczas intensywnych warsztatów dotyczących tradycji i kultury budownictwa wybranych regionów...
-
NUMERYCZNE MODELOWANIE HYDRODYNAMIKI JAKO NARZĘDZIE WSPOMAGANIA PROJEKTOWANIA REKREACYJNYCH I SPORTOWYCH OBIEKTÓW WODNYCH
PublicationW artykule opisano zastosowanie obliczeń numerycznych w procesie projektowania, analizy działania oraz oceny bezpieczeństwa użytkowania wodnych obiektów rekreacyjnych i sportowych. Użytkownicy aquaparków, sportowcy, a szczególnie kibice, oczekują wyjątkowych doznań na obiektach wodnych z jednoczesną gwarancją bezpieczeństwa. Na te kwestie duży wpływ ma hydrodynamika przepływu. Aby właściwie dobrać parametry geometryczne i hydrauliczne...
-
Predicting Value of Binding Constants of Organic Ligands to Beta-Cyclodextrin: Application of MARSplines and Descriptors Encoded in SMILES String
PublicationThe quantitative structure–activity relationship (QSPR) model was formulated to quantify values of the binding constant (lnK) of a series of ligands to beta–cyclodextrin (β-CD). For this purpose, the multivariate adaptive regression splines (MARSplines) methodology was adopted with molecular descriptors derived from the simplified molecular input line entry specification (SMILES) strings. This approach allows discovery of regression...
-
Morphology Regulation Mechanism and Enhancement of Photocatalytic Performance of BiOX (X = Cl, Br, I) via Mannitol-Assisted Synthesis
PublicationBiOX (X = Cl, Br, I) photocatalysts with dominant (110) facets were synthesized via a mannitol-assisted solvothermal method. This is the first report on the exposed (110) facets-, size-, and defects-controlled synthesis of BiOX achieved by solvothermal synthesis with mannitol. This polyol alcohol acted simultaneously as a solvent, capping agent, and/or soft template. The mannitol concentration on the new photocatalysts morphology...
-
Palindromic carbazole derivatives: unveiling their antiproliferative effect via topoisomerase II catalytic inhibition and apoptosis induction
PublicationHuman DNA topoisomerases are essential for crucial cellular processes, including DNA replication, transcription, chromatin condensation, and maintenance of its structure. One of the significant strategies employed in cancer treatment involves the inhibition of a specific type of topoisomerase, known as topoisomerase II (Topo II). Carbazole derivatives, recognised for their varied biological activities, have recently become a significant...
-
Development and evaluation of RADA-PDGF2 self-assembling peptide hydrogel for enhanced skin wound healing
PublicationBackground: Wound healing complications affect numerous patients each year, creating significant economic and medical challenges. Currently, available methods are not fully effective in the treatment of chronic or complicated wounds; thus, new methods are constantly sought. Our previous studies showed that a peptide designated as PDGF2 derived from PDGF-BB could be a promising drug candidate for wound treatment and that RADA16-I...
-
New oryginal generic technologies: A Polish R&D strategic implementation programme
PublicationPolands's pharmaceutical industry is of great significance to the whole economy. According to Forbs (2 October 2012), the cost of launching a new drug varies from USD 1 to 11 bilion. There is little Chance of a Polish pharmaceutical company developing an original drug due to financial reason.Many research teams in Poland take up research projects aimed at new biologically active compounds. But such an objective has no broader perspective,...
-
TR-Based Antenna Design with Forward FD: The Effects of Step Size on the Optimization Performance
PublicationNumerical methods are important tools for design of modern antennas. Trust-region (TR) methods coupled with data-efficient surrogates based on finite differentiation (FD) represent a popular class of antenna design algorithms. However, TR performance is subject to FD setup, which is normally determined a priori based on rules-of-thumb. In this work, the effect of FD perturbations on the performance of TR-based design is evaluated...
-
A structure and design optimization of novel compact microscrip dual-band rat-race coupler with enhanced bandwidth
PublicationIn the letter, a topology of a novel compact wideband dual-band rat-race coupler has been presented along with its computationally efficient design optimization procedure. Reduction of the circuit size has been achieved by meandering transmission lines of the conventional circuit. At the same time, the number of independent geometry parameters has been increased so as to secure sufficient flexibility of the circuit, necessary in...
-
Fabrication methods of smart composite coatings - review
PublicationPostoperative bacterial infections are one of the main reasons for unsuccessful implantation of long-term implants. The development of bacterial infection requires antibiotic therapy, in extreme cases a reimplantation procedure is necessary. In order to provide materials for implants with antibacterial properties, they are subjected to modifications to create a coating that will release the drug substance, when the inflammation...
-
Design, synthesis, and biological evaluation of tetrahydroquinolinones and tetrahydroquinolines with anticancer activity
PublicationColorectal cancer (CRC) is the most commonly diagnosed cancer in Europe and the United States and the second leading cause of cancer related mortality. A therapeutic strategy used for the treatment of CRC involves targeting the intracellular levels of reactive oxygen species (ROS). In this study, we synthesized a series of novel tetrahydroquinolinones and assessed their ability to inhibit CRC growth and proliferation by evoking...
-
A novel hierarchically-porous diamondized polyacrylonitrile sponge-like electrodes for acetaminophen electrochemical detection
PublicationA novel composite electrode material consisting of tangled fibrous polyacrylonitrile-based hierarchically-struc- tured nanocomposites has been produced by wet-spinning, carbonized and decorated with a carbon nano- architecture by microwave plasma-enhanced chemical vapor deposition and investigated as a metal-free electrode for the enhanced electrochemical detection of acetaminophen. Surprisingly, the hierarchical fiber ar- chitecture...
-
Experimental Tests Of Sandwich Beams In The Design Process Of GFRP Shell Footbridge Structure
PublicationThe paper includes selected aspects of the study to elaborate architectural, material and construction design of pedestrian footbridge spans made of composite materials. The considered footbridge is a sandwich-type shell structure. The cooperation of PET foam core with outer lining surfaces is crucial for its load bearing capacity. The paper is aimed to experimental investigation of sandwich beams subjected to bending loading....
-
Analysis of Validation and Simplification of Timber-Frame Structure Design Stage with PU-Foam Insulation
PublicationThe transition from experimental studies to the realm of numerical simulations is often necessary for further studies, but very difficult at the same time. This is especially the case for extended seismic analysis and earthquake-resistant design. This paper describes an approach to moving from the experimental testing of an elementary part of a wood-frame building structure to a numerical model, with the use of a commercial engineering...
-
Smart experience engineering to support collaborative design problems based on constraints modelling
PublicationEngineering design is a knowledge intensive process. Experts' experiences from different product life-cycle stages play a key role in problem solving during design decision making by linking up knowledge to find better solutions for a specific design problem. Different approaches have been used to support Collaborative and Concurrent Product Design, such as Constraint Satisfaction Problem (CSP) modelling. Additionally, due to the...
-
RANS-based design optimization of dual-rotor wind turbines
PublicationPurpose An improvement in the energy efficiency of wind turbines can be achieved using dual rotors. Because of complex flow physics, the design of dual-rotor wind turbines (DRWTs) requires repetitive evaluations of computationally expensive partial differential equation (PDE) simulation models. Approaches for solving design optimization of DRWTs constrained by PDE simulations are investigated. The purpose of this study is to determine...
-
Novel structure and size-reduction-oriented design of microstrip compact rat-race coupler
PublicationIn this paper, a novel structure of a miniaturized microstrip rat-race coupler has been proposed. Surrogate-based optimization procedures are applied to explicitly reduce the coupler size while maintaining equal power split at the operating frequency of 1 GHz and sufficient bandwidth for return loss and isolation characteristics. The optimization is performed using the objective function with four penalty components. The footprint...
-
bio-based polyester polyols - chemical structure of Miniatura 4 proper samples
Open Research DataPresented results are related with project MINIATURA 4 realization. At the document, the chemical structure of bio-based polyester polyols (poly(propylene-co-propan-1,2,3-triol succinate)s) are presented as analysis of FTIR and H NMR spectroscopy.
-
Glucosinolates from lepidium peruvianum as potential antiamnestic drugs
PublicationLepidium peruvianum (maca) (Brassicaceae) is a naturally occurring plant mainly in the high Andes of Peru. In recent years, it has been intensively researched in terms of its influence on various diseases and towards health improvement. Alzheimer’s disease is an incurable disease that most often affects adults over the age of 60. As since 2003 the US Food and Drug Administration (FDA) did not approve any new drug for Alzheimer’s...
-
Application of gas chromatography–tandem mass spectrometry for the determination of amphetamine-type stimulants in blood and urine
PublicationAmphetamine, methamphetamine, phentermine, 3,4-methylenedioxyamphetamine (MDA), 3,4-methylenedioxymethamphetamine (MDMA), and 3,4-methylenedioxy-N-ethylamphetamine (MDEA) are the most popular amphetamine-type stimulants. The use of these substances is a serious societal problem worldwide. In this study, a method based on gas chromatography-tandem mass spectrometry (GC-MS/MS) with simple and rapid liquid-liquid extraction (LLE)...
-
Expedited Multi-Objective Design Optimization of Miniaturized Microwave Structures Using Physics-Based Surrogates
PublicationIn this paper, a methodology for fast multi-objective design optimization of compact microwave circuits is presented. Our approach exploits an equivalent circuit model of the structure under consideration, corrected through implicit and frequency space mapping, then optimized by a multi-objective evolutionary algorithm. The correction/optimization of the surrogate is iterated by design space confinement and segmentation based on...
-
Effect of choline chloride based natural deep eutectic solvents on aqueous solubility and thermodynamic properties of acetaminophen
PublicationIn this work, natural deep eutectic solvents (NADESs) containing choline chloride as hydrogen bond acceptor and 1,2-propanediol, malic acid and tartaric acid as hydrogen bond donors have been synthesized and applied to enhance the aqueous solubility of model sparingly water-soluble drug – acetaminophen. The results indicate that the greatest impact on the solubility of acetaminophen have deep eutectic solvents based on 1,2-propanediol...
-
Phage Therapy—Challenges, Opportunities and Future Prospects
PublicationThe increasing drug resistance of bacteria to commonly used antibiotics creates the need to search for and develop alternative forms of treatment. Phage therapy fits this trend perfectly. Phages that selectively infect and kill bacteria are often the only life-saving therapeutic option. Full legalization of this treatment method could help solve the problem of multidrug-resistant infectious diseases on a global scale. The aim of...
-
Hybrid design approach in education using a progressive rule-based digital design development. Sopot College experiences.
PublicationBudynek sam w sobie może być uznany za hybrydę inżynierii i Beaux-Arts. Obecnie istnieje wiele narzędzi, które mogą pomóc architektom w opracowaniu i optymalizowu ich innowacyjnych koncepcje. Artykuł opisuje projekt hybrydowego podejścia opartego na połączeniu tradycyjnej architekturze i Komputerowego projektowania na podstawie programu studiów w Sopocie College, Wydział Architektury. Artykuł bada dziedzinie współpracy i interakcji...
-
Polymer biodegradable coatings as active substance release systems for urological applications
PublicationCatheter-associated urinary tract infections are the result of catheterization of the bladder. The risk of infection is directly proportional to the length of the bladder catheterization. Bacteria cells have the ability to adhere and create the biofilm on the surface of catheter materials. Bacteria’s biofilm is an extremely beneficial environment of existence for microorganisms. Microorganisms that are an integral part of the biofilm...
-
Improvement of opipramol base solubility by complexation with β-cyclodextrin
PublicationOpipramol (OPI), a tricyclic antidepressant and anxiolytic compound, is administered orally in the form of a dihydrochloride. Salt form of the drug has a higher solubility in water and hence bioavailability and stability. A similar effect can be achieved by closing the hydrophobic part of the drug molecule in the cyclodextrin cavity. The paper presents opipramol inclusion complexes with beta-cyclodextrin (β-CD) in 1:1 molar ratio....
-
Ladder-Based Synthesis and Design of Low-Frequency Buffer-Based CMOS Filters
PublicationBuffer-based CMOS filters are maximally simplified circuits containing as few transistors as possible. Their applications, among others, include nano to micro watt biomedical sensors that process physiological signals of frequencies from 0.01 Hz to about 3 kHz. The order of a buffer-based filter is not greater than two. Hence, to obtain higher-order filters, a cascade of second-order filters is constructed. In this paper, a more...
-
Low-cost EM-Simulation-based Multi-objective Design Optimization of Miniaturized Microwave Structures
PublicationIn this work, a simple yet reliable technique for fast multi-objective design optimization of miniaturized microwave structures is discussed. The proposed methodology is based on point-by-point identification of a Pareto-optimal set of designs representing the best possible trade-offs between conflicting objectives such as electrical performance parameters as well as the size of the structure of interest. For the sake of computational...
-
Novel molecules containing structural features of NSAIDs and 1,2,3-triazole ring: Design, synthesis and evaluation as potential cytotoxic agents
PublicationFor the first time the template containing structural features of more than one NSAIDs and the 1,2,3-triazole ring was explored for the identification of potential cytotoxic agents. These new and complex molecules were predicted to be effective inhibitors of PDE4B by molecular modelling studies in silico. The multi-step synthesis of these compounds were carried out starting from the well-known drug nimesulide and involved the use...
-
Advanced Oxidation Processes for Degradation of Water Pollutants—Ambivalent Impact of Carbonate Species: A Review
PublicationAdvanced oxidation processes (AOPs) hold great promise in the removal of organic contaminants. Reactive oxygen species (ROS) produced in AOPs react with target pollutants to initially form several intermediate compounds that finally undergo complete mineralization. Such observations are reported, especially for laboratory-scale experiments performed in pure water. On the other hand, while considering real contaminated wastewater...
-
PROBLEMY ZWIĄZANE Z ZASTOSOWANIEM NANOTECHNOLOGII W TERMOIZOLACJI BUDYNKÓW
PublicationBudownictwo i architektura były zawsze ściśle związane z rozwojem technologicznym a ciągły postęp w badaniach nad inżynierią materiałową pozwalał na uzyskiwanie bardziej wydajnych i wytrzymałych materiałów. Dotyczy to nie tylko elementów konstrukcyjnych budynku ale także technologii związanych z jego wykończeniem. Obecnie coraz większą rolę w budownictwie i architekturze odgrywa pojęcie nanotechnologii. Dziedzina nauki, zdawałoby...
-
Rapid multi-objective design optimisation of compact microwave couplers by means of physics-based surrogates
PublicationThe authors introduce a methodology for fast multi-objective design optimisation of miniaturised microwave couplers. The approach exploits the surrogate-based optimisation paradigm with an underlying low-fidelity model constructed from an equivalent circuit of the structure under consideration, corrected through implicit and frequency space mapping. A fast prediction tool obtained this way is subsequently optimised by a multi-objective...
-
Letters in Drug Design & Discovery
Journals -
Design of High-Performance Scattering Metasurfaces through Optimization-Based Explicit RCS Reduction
PublicationThe recent advances in the development of coding metasurfaces created new opportunities in realization of radar cross section (RCS) reduction. Metasurfaces, composed of optimized geometries of meta-atoms arranged as periodic lattices, are devised to obtain desired electromagnetic (EM) scattering characteristics. Despite potential benefits, their rigorous design methodologies are still lacking, especially in the context of controlling...
-
Light4Health eLearning Course: health research for interior lighting design. Re-thinking design approaches based on science
PublicationThis paper presents the results of 'Light4Health' (L4H), a three-year EU Erasmus+ Strategic Partnership grant project (2019-2021), which investigated, systematized and taught health-related research on the impact of natural and artificial light on human health and well-being relevant to indoor lighting design. The objective was to re-think evidence-based lighting design approaches for residential, working/educational, and healthcare...
-
Architektura przyjazna seniorom w Polsce XXI wieku. Kształtowanie przestrzeni zamieszkania, pracy i rozrywki
PublicationPolska, podobnie jak wiele innych krajów, zmaga się obecnie z procesem starzenia społeczeństwa, który w najbliższych latach będzie przybierał na sile. Dlatego bardzo istotne jest, aby już teraz rozpocząć proces przystosowywania miast do zmieniającej się struktury społecznej, tak aby w przyszłości mogły być one miejscem, w którym ludzie starsi będą mogli swobodnie i bezpiecznie mieszkać oraz funkcjonować. W realiach polskich można...
-
WERYFIKACJA KONCEPCJI PRZEGUBÓW PLASTYCZNYCH PROJEKTOWANYCH NA ODZIAŁYWANIA SEJSMICZNE WIADUKTU V6 OBWODNICY ISTAMBUŁU
PublicationW pracy zawarto wyniki analiz betonowego wiaduktu V6 budowanego w ciągu obwodnicy Istambułu w Turcji realizowanego w ramach projektu Northern Marmara Highway. Przeprawę stanowią dwie niezależne nitki o skrzynkowym przekroju poprzecznym i szerokości 22,00 m. Schemat statyczny obiektu to belka dziewięcioprzęsłowa o długości całkowitej 446,86 m oparta na podporach słupowych o zmiennej sztywności (rys.1) i wysokościach zmieniających...
-
Polyurethanes as a carrier of drugs for gentamicin
PublicationGentamicin is one of the most popular drug and is widely used due to its antibiotic properties. 3% of world production of polyurethanes (PU) is dedicated to biomedical applications, where they can serve are parts of orthopedic prosthesis or artificial organs, disposable medical devices, wound and burn dressing, contact lenses among others. In the study, to obtain drug carriers, a combination of these two materials were prepared...
-
Application of Multivariate Adaptive Regression Splines (MARSplines) for Predicting Hansen Solubility Parameters Based on 1D and 2D Molecular Descriptors Computed from SMILES String
PublicationA new method of Hansen solubility parameters (HSPs) prediction was developed by combining the multivariate adaptive regression splines (MARSplines) methodology with a simple multivariable regression involving 1D and 2D PaDEL molecular descriptors. In order to adopt the MARSplines approach to QSPR/QSAR problems, several optimization procedures were proposed and tested. The effectiveness of the obtained models was checked via standard...
-
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...
-
Design and Optimization of Metamaterial-Based 5G Millimeter Wave Antenna for Gain Enhancement
PublicationIn this brief, a low profile, broadband, high-gain antenna array based on optimized metamaterials (MMs) with dual-beam radiation is reported for 5G millimeters wave (mm-wave) applications. The design is a simple bow tie operating at a 5G band of 28 GHz. It consists of two bow ties with substrate integrated waveguide (SIW)-based power splitter. A broad impedance bandwidth of 26.3−29.8 GHz is obtained by appropriately combining the...
-
Accelerated Re-Design of Antenna Structures Using Sensitivity-Based Inverse Surrogates
PublicationThe paper proposes a novel framework for accelerated re-design (dimension scaling) of antenna structures using inverse surrogates. The major contribution of the work is a sensitivity-based model identification procedure, which permits a significant reduction of the number of reference designs required to render the surrogate. Rigorous formulation of the approach is supplemented by its comprehensive numerical validation using a...
-
Structure-rheology relationship of fully bio-based linear polyester polyols for polyurethanes - Synthesis and investigation
PublicationThe synthesis of polyols from renewable substances as an alternative for petrochemical-based polyols play important matter in the polyurethane industry. In this work, the fully bio-based linear polyester polyols with different catalyst amounts were synthesized via two-step polycondensation method. The effect of various catalyst content on the structure and rheological behavior were established. Fourier Transform Infrared Spectroscopy,...
-
Influence of the electrosynthesis conditions on the spontaneous release of anti-inflammatory salicylate during degradation of polypyrrole coated iron for biodegradable cardiovascular stent
PublicationIn this work, the spontaneous release of anti-inflammatory salicylate from polypyrrole (PPy) coated iron has been studied during degradation of the material in phosphate buffer saline at 37 C. The sodium salicylate was incorporated into PPy in a one-step electropolymerization process. The influence of the synthesis conditions such as sodium salicylate concentration, pyrrole concentration and deposition charge on drug release profile...
-
Integration of protein tethering in a rapid and label-free SERS screening platform for drugs of abuse
PublicationSurface enhanced Raman spectroscopy (SERS) has emerged as a promising technique for the rapid and ultrasensitive detection of molecular species such as drugs of abuse in biofluids. Yet, it remains a significant challenge to create a viable screening tool for multiple drug classes, owing to the lack of affinity of certain species for the SERS substrate and to the matrix interference in complex media. Here we report a protein tethering...
-
Expedited design of microstrip antenna subarrays using surrogate-based optimization
PublicationComputationally efficient simulation-driven design of microstrip antenna subarrays is presented. The proposed design approach aims at simultaneous adjustment of all relevant geometry parameters of the subarray, which allows us to take into account the effect of the feeding network on the subarray radiation pattern (in particular, the side lobe level, SLL). In order to handle a large number of variables involved in the design process,...
-
An Analysis of the Relationship between the Architecture and the Structure of a Vessel on the Example of the Reconstruction Design Process of the Historical Sailing Yacht "General Zaruski" Carried Out between 2009 and 2012
PublicationThe article analyzes the relation between architecture and structure of a vessel on the example of the reconstruction design of a wooden sailing yacht "General Zaruski" built in Ekanӓs, Sweden in 1939. Based on the documentation of "Kaparen" (sister yacht), "Mloda Gwardia" (ex "General Zaruski") and the reconstruction classification project made by the authors, the impact of functional, spatial and aesthetic design objectives (e.g....
-
A bisection‐based heuristic for rapid EM‐driven multiobjective design of compact impedance transformers
PublicationDesign of microwave structures is a multiobjective task where several conflicting requirements have to be considered at the same time. For contemporary circuits characterized by complex geometries, multiobjective optimization cannot be performed using standard population‐based algorithms due to high cost of electromagnetic (EM) evaluations. In this work, we propose a deterministic approach for fast EM‐driven multiobjective design...
-
MECHANICS BASED DESIGN OF STRUCTURES AND MACHINES
Journals -
Computationally-Efficient Statistical Design and Yield Optimization of Resonator-Based Notch Filters Using Feature-Based Surrogates
PublicationModern microwave devices are designed to fulfill stringent requirements pertaining to electrical performance, which requires, among others, a meticulous tuning of their geometry parameters. When moving up in frequency, physical dimensions of passive microwave circuits become smaller, making the system performance increasingly susceptible to manufacturing tolerances. In particular, inherent inaccuracy of fabrication processes affect...