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Search results for: RATIONAL DRUG DESIGN
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Chemical Biology & Drug Design
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A review on computer‐aided chemogenomics and drug repositioning for rational COVID ‐19 drug discovery
PublicationApplication of materials capable of energy harvesting to increase the efficiency and environmental adaptability is sometimes reflected in the ability of discovery of some traces in an environment―either experimentally or computationally―to enlarge practical application window. The emergence of computational methods, particularly computer-aided drug discovery (CADD), provides ample opportunities for the rapid discovery and development...
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A novel degree-hour method for rational design loading
PublicationCooling degree-hours (CDH) received the broadest application in evaluation of the ambient air cooling efficiency in power engineering (engine intake air cooling systems) and air conditioning. The current CDH numbers are defined as a drop in air temperature multiplied by associated time duration of performance and their summarized annual number is used to estimate the annual effect achieved due to sucked air cooling in power plants...
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Towards Rational Biosurfactant Design—Predicting Solubilization in Rhamnolipid Solutions
PublicationThe efficiency of micellar solubilization is dictated inter alia by the properties of the solubilizate, the type of surfactant, and environmental conditions of the process. We, therefore, hypothesized that using the descriptors of the aforementioned features we can predict the solubilization efficiency, expressed as molar solubilization ratio (MSR). In other words, we aimed at creating a model to find the optimal surfactant and...
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Rational design, synthesis and biological evaluation of thiadiazinoacridines: a new class of antitumor agents.
PublicationZsyntetyzowano serię związków o potencjalnej zdolności do wiązania się z DNA z grupy tiadiazinoakrydyn poprzez cyklizację odpowiednich pochodnych 9-imino-4-nitro-9,10-dihydroakrydyny. Zbadano ich zdolność do wiązania się z DNA oraz cytotoksyczność względem kilku linii komórek nowotworwych. Badania aktywności przeciwnowotworowej wobec białaczki P388 wskazały na zgodność tych wyników z wynikami cytotoksyczności in vitro. Wykazano,...
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Letters in Drug Design & Discovery
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Current Computer-Aided Drug Design
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Function and Frustration of Multi-Drug ABC Exporter Protein and Design of Model Proteins for Drug Delivery Using Protein Hydration Thermodynamics
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ANTIOXIDANT POWER SERIES (APS) AS A TOOL FOR RATIONAL DESIGN AND ASSESSMENT OF HEALTH PROMOTING PROPERTIES OF FUNCTONAL FOODS BASED ON ANTIOXIDANT PHYTOCHEMICALS
PublicationOver past decades, plantborne antioxidants dominated so called "translational research" in the area of food, nutrition, and disease prevention. Among consumers and producers, such phytochemicals are synonyms of nutriceuticals. Popularity and commercial success of antioxidants stems from mechanistic studies suggesting the involvement of reactive oxygen species in etiology of chronic diseases. However, epidemiology failed to provide...
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Elastic-contractile model proteins: Physical chemistry, protein function and drug design and delivery
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Glucosamine-6-phosphate synthase,a novel target for antifungalagents.Molecular modelling studies in drug design
PublicationPraca dotyczy modelowania zarówno samych inhibitorów syntazy glukozamino-6-fosforanu jak i ich oddziaływania z obydwiema domenami tego enzymu. Enzym syntaza glukozamino-6-fosforanu został zaproponowany jako nowy cel molekularny w chemoterapii infekcji grzybowych. Zaprojektowano i zsyntezowano szereg inhibitorów tego enzymu - potencjalnych nowych leków przeciwgrzybowych. Dzięki modelowaniu molekularnemu udało się wyjaśnić mechanizm...
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International Journal of Computational Biology and Drug Design
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World Research Journal of Computer-Aided Drug Design
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Technology of an adhesive silicone film as drug carrier in transdermal therapy I. Analytical methods used for characterization and design of the universal elastomer layers
PublicationSilicone polymers possess unique properties, which make them suitable for many different applications, for example in the pharmaceutical and medical industry. To create an adhesive silicone film, the appropriate silicone components have to be chosen first. From these components two layers were made: an adhesive elastomer applied on the skin, and a non-adhesive elastomer on the other side of the film. The aim of this study was...
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Drug Design Development and Therapy
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Investigating the disease- modifying properties of sclerotiorin in Alzheimer's therapy using acetylcholinesterase inhibition
PublicationAlzheimer's disease (AD) is a progressive neurodegenerative disorder caused due to the damage and loss of neurons in specific brain regions. It is the most common form of dementia observed in older people. The symptoms start with memory loss and gradually cause the inability to speak and do day-to-day activities. The cost of caring for those affected individuals is huge and is probably beyond most developing countries capability....
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Synthesis and biological evaluation of N-acylated tyramine sulfamates containing C-F bonds as steroid sulfatase inhibitors
PublicationSteroid sulfatase (STS) is responsible for the hydrolysis of biologically inactive sulfated steroids into their active un-sulfated forms and promotes the growth of various hormone-dependent cancers (e.g., breast cancer). Therefore, the STS enzyme is a promising therapeutic target for the treatment of steroid-sensitive cancers. Herein, we report the synthesis and biological evaluation of sulfamate analogs as potential STS inhibitors...
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Influence of S-Oxidation on Cytotoxic Activity of Oxathiole-Fused Chalcones
PublicationSynthesis, in vitro cytotoxic activity, and interaction with tubulin of oxidized, isomeric 1-(5-alkoxybenzo[d] [1,3]oxathiol-6-yl)-3-phenylprop-2-en-1-ones and 1-(6- alkoxybenzo[d][1,3]oxathiol-5-yl)-3-phenylprop-2-en-1- ones are described. Most of the compounds demonstrated cytotoxic activity at submicromolar concentrations. It was found that oxidation of sulfur atom of the oxathiole-fused chalcones strongly influenced activity...
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Aryl- and heteroaryl-substituted phenylalanines as AMPA receptor ligands
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Investigating the disease‐modifying properties of sclerotiorin in Alzheimer's therapy using acetylcholinesterase inhibition
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Current state of a dual behaviour of antimicrobial peptides-Therapeutic agents and promising delivery vectors
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Structural Factors Affecting Cytotoxic Activity of (E)-1-(Benzo[d ][1,3]oxathiol-6-yl)-3-phenylprop-2-en-1-one Derivatives
PublicationDerivatives of (E)-1-(5-alkoxybenzo[d][1,3]oxathiol-6-yl)-3-phenylprop-2-en-1-one (1) demonstrated exceptionally high in vitro cytotoxic activity, with IC50 values of the most active derivatives in the nanomolar range. To identify structural fragments necessary for the activity, several analogs deprived of selected fragments were prepared, and their cytotoxic activity was tested. It was found that the activity depends on combined effects...
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Synthesis and biological evaluation of fluorinated 3-phenylcoumarin-7-O-sulfamate derivatives as steroid sulfatase inhibitors
PublicationIn the present work, we report the initial results of our study on a series of 3-phenylcoumarin sulfamate-based compounds containing C-F bonds as a novel inhibitors of steroid sulfatase (STS). The new compounds are potent STS inhibitors, possessing more than 10 times higher inhibitory potency than coumarin-7-O-sulfamate. In the course of our investigation, compounds 2b and 2c demonstrated the highest inhibitory effect in the enzymatic...
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Conformational Preferences of Proline Derivatives Incorporated into Vasopressin Analogues: NMR and Molecular Modelling Studies
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Highly Potent Antidiuretic Antagonists: Conformational Studies of Vasopressin Analogues Modified with 1-Naphthylalanine Enantiomers at Position 2
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Structure–activity relationships study on biological activity of peptides as dipeptidyl peptidase IV inhibitors by chemometric modeling
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Preliminary antifungal activity assay of selected chlorine-containing derivatives of xanthone and phenoxyethyl amines
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Simplified, serine‐rich theta‐defensin analogues as antitumour peptides
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Effects of an immunosuppressive treatment on the rat prostate
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Synthetic strategies in construction of organic low molecular-weight carrier-drug conjugates
PublicationInefficient transportation of polar metabolic inhibitors through cell membranes of eukaryotic and prokaryotic cells precludes their direct use as drug candidates in chemotherapy. One of the possible solutions to this problem is application of the ‘Trojan horse’ strategy, i.e. conjugation of an active substance with a molecular carrier of organic or inorganic nature, facilitating membrane penetration. In this work, the synthetic...
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Synthetic strategies in construction of organic macromolecular carrier–drug conjugates
PublicationMany metabolic inhibitors, considered potential antimicrobial or anticancer drug candidates, exhibit verylimited ability to cross the biological membranes of target cells. The restricted cellular penetration ofthose molecules is often due to their highhydrophilicity. One of the possible solutions to this problem is aconjugation of an inhibitor with a molecular organic nanocarrier. The conjugate thus formed should beable to penetrate...
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Thermodynamics aspects of interactions between acridine derivatives and DNA
PublicationDNA is a molecular target for many anticancer and antiviral drugs. Therefore, a clear understanding of the interaction of small molecules with DNA is important in the rational design of ligands that can bind to DNA with high affinity and selectivity. There are several methods to investigate interactions between drug and DNA. Some of them measure changing into DNA structures, such as lengthening and untwisting of helix of DNA. Other...
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Utilizing Genome-Wide mRNA Profiling to Identify the Cytotoxic Chemotherapeutic Mechanism of Triazoloacridone C-1305 as Direct Microtubule Stabilization
PublicationRational drug design and in vitro pharmacology profiling constitute the gold standard in drug development pipelines. Problems arise, however, because this process is often dicult due to limited information regarding the complete identification of a molecule’s biological activities. The increasing aordability of genome-wide next-generation technologies now provides an excellent opportunity to understand a compound’s diverse eects...
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Low-Barrier Hydrogen Bond Determines Target-Binding Affinity and Specificity of the Antitubercular Drug Bedaquiline
PublicationThe role of short strong hydrogen bonds (SSHB) in ligand-target binding remains largely unexplored, thereby hin- dering a potentially important avenue in the rational drug de- sign. Here, we investigate the interaction between bedaquiline (Bq), a potent anti-tuberculosis drug, and the mycobacterial ATP synthase, to unravel the role of a specific hydrogen bond to a conserved acidic residue in the target affinity and specificity....
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Sławomir Milewski prof. dr hab. inż.
PeopleSławomir Milewski, born in 1955 in Puck, Poland, graduated in 1979 in Chemistry from the Faculty of Chemistry, Gdańsk University of Technology (GUT). In 1984 was employed at the Department of Pharmaceutical Technology and Biochemistry. In 1985 he got his PhD, in 1994 became a DSc (habilitation) and in 2002 got the professorship in chemical sciences. Currently he is a full professor and Head of the Department of Pharmaceutical Technology...
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Karolina Zielińska-Dąbkowska dr inż. arch.
PeopleKarolina M. Zielinska-Dabkowska, Ph.D., Eng. Arch., M. Arch., is an Assistant Professor at the Faculty of Architecture of Gdańsk University of Technology (GUT). In 2002, she completed her studies of Architecture and Urban Planning at Gdańsk University of Technology (Gdańsk Tech) and in 2004, Architectural Engineering at the University of Applied Sciences and Arts (HAWK) in Hildesheim, Germany. After graduation, she worked for several...
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Połączenie G3 dwóch kierunków prostych z użyciem krzywej NURBS
PublicationW artykule przedstawiono nową metodę projektowania układu geometrycznego toru kolejowego opartą na zastosowaniu krzywych NURBS (Non-Uniform Rational B-Spline) do opisu krzywizny. Punkty kontrolne krzywej NURBS wyznaczane są w procesie optymalizacji za pomocą algorytmu genetycznego. Jako kryterium optymalizacji przyjęto minimalizację oddziaływań dynamicznych występujących w układzie tor-pojazd przy spełnieniu warunków geometrycznych...
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Damian Rosiak dr inż.
PeopleEducation 2010–2014: Gdansk University of Technology, Chemical Faculty (Eng.) field of study: biotechnology specialty: drug biotechnology 2014–2015: Gdansk University of Technology, Chemical Faculty (M.Sc.) field of study: biotechnology specialty: drug biotechnology 2015–2020: Gdansk University of Technology, Department of Inorganic Chemistry (Ph.D.) discipline: chemical sciences specialty: inorganic chemistry Scientific...
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Aggregation properties of some zirconium phosphate loaded with dirhenium(III) complexes
PublicationOne of the important areas of modern science is the selection of the right forms of drug delivery. Layered inorganic nanoparticles, such as zirconium phosphate, have proven themselves well in this area. The study of the properties of these systems and methods of their preparation makes it possible to determine a rational technology of their manufacture, storage conditions as well as suggest a possible mechanism of therapeutic action....
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Reputacja i zaufanie w systemach teleinformatycznych z podmiotami anonimowymi podejście dynamiczne
PublicationAbstrakcją współczesnego systemu teleinformatycznego jest system wieloagentowy z autonomicznymi, racjonalnymi i wirtualnie anonimowymi agentami wchodzącymi we wzajemne interakcje dla wymiany usług. W referacie uzasadniono konieczność projektowania dla niego podsystemu budowy reputacji i zaufania oraz odpowiednich analiz w ujęciu dynamicznym. Dokonano przeglądu motywacyjnie zgodnych mechanizmów uczciwego raportowania usług oraz...
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Analiza techniczno-ekonomiczna rozwiązań rewitalizacyjnych zabytkowego mostu w Tczewie
PublicationPrzykłady koncepcji odbudowy przyczółka zachodniego zabytkowego mostu przez rzekę Wisłę w Tczewie wraz z zespołem bramnym. Ocena propozycji trzech rozwiązań rewitalizacyjnych mostu i wybór optymalnego pod względem finansowym i technologicznym. Czas i koszty budowy oraz wierność odbudowy zespołu bramnego mostu jako kryteria optymalizacji. Analiza w celu pozyskania środków finansowych potrzebnych na odbudowę, ale także adaptację...
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Novel anticancer strategy aimed at targeting shelterin complexes by the induction of structural changes in telomeric DNA: hitting two birds with one stone.
PublicationThe ends of chromosomes in mammals are composed of telomeric DNA containing TTAGGG repeats, which bind specific proteins called shelterins. This telomeric DNA together with shelterins form a cap that protects the ends of chromosomes from being recognized as sites of DNA damage and from chromosomal fusions. Many very successful antitumor drugs used in the treatment of cancer patients bind to DNA, some of them with a prominent sequence...
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Convergence of rational multistep methods of of Adams-Padé type
PublicationRational generalizations of multistep schemes, where the linear stiff part of a given problem is treated by an A-stable rational approximation, have been proposed by several authors, but a reasonable convergence analysis for stiff problems has not been provided so far. In this paper we directly relate this approach to exponential multistep methods, a subclass of the increasingly popular class of exponential integrators. This natural,...
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Innovative Turbine Intake Air Cooling Systems and Their Rational Designing
PublicationThe improved methodology of the engine intake air cooling system designing based on the annual effect due to cooling was developed. It involves determining the optimal value of cooling capacity, providing the minimum system sizes at maximum rate of annual effect increment, and its rational value, providing a close to maximum annual effect without system oversizing at the second maximum rate of annual effect increment within the...
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The role of glucuronidation in drug resistance
PublicationThe final therapeutic effect of a drug candidate, which is directed to a specific molecular target strongly depends on its absorption, distribution, metabolism and excretion (ADME). The disruption of at least one element of ADME may result in serious drug resistance. In this work we described the role of one element of this resistance: phase II metabolism with UDP-glucuronosyltransferases (UGTs). UGT function is the transformation...
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Methods for Elucidation of DNA-Anticancer Drug Interactions and Their Applications in the Development of New Drugs
PublicationDNA damaging agents including anthracyclines, camptothecins and platinum drugs are among most frequently used drugs in the chemotherapeutic routine. Due to their relatively low selectivity for cancer cells, administration is associated with adverse side effects, whereas the inherent genotoxicity of these drugs is associated with risk of developing secondary cancers. Development of new drugs, which could be spared of these drawbacks...
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In silico design of telomerase inhibitors.
PublicationTelomerase is a reverse transcriptase enzyme involved in DNA synthesis at the end of linear chromosomes. Unlike in most other cells, telomerase is reactivated most cancerous cells and, therefore, has become a promising new anticancer target. Despite extensive research, direct telomerase inhibitors have yet not been introduced to the clinics because of the complexity of this enzyme. Structures of this protein from simple organisms...
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Rational portfolio manager - środowisko do wspomagania zarządzania przedsięwzięciami informatycznymi
PublicationW rozdziale omówiono zastosowanie aplikacji Rational Portfolio Manager, oferowanej przez firmę IBM, do zarządzania grupą przedsięwzięć informatycznych. Rozdział obejmuje 5 głównych części: w pierwszej przedstawiono charakterystykę aplikacji a w następnej omówiono szkolenia, jakim poddany był autor. W kolejnych częściach przedstawiono zastosowanie RPM w zarządzaniu pięcioma rzeczywistymi projektami, ocenę jego przydatności do zarządzania...
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Usprawnienie procesu zarządzania wymaganiami w projekcie produkcyjnym na bazie metodyki Rational Unified Process
PublicationArtykuł opisuje koncepcję usprawnienia procesu zarządzania wymaganiami w informatycznym przedsięwzięciu produkcyjnym z wykorzystaniem metodyki Rational Unified Process (RUP). Jest również próbą przedstawienia doświadczeń z przedsięwzięcia wdrożeniowego obejmującego automatyzację tej koncepcji z wykorzystaniem technologii IBM Rational Software i Oracle. Artykuł podkreśla krytyczną rolę mentoringu oraz efektywnego transferu wiedzy...
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Biopolymers and Their Composites for Drug Delivery: A Brief Review
PublicationIn recent years, excipient development has become a core area of research in pharmaceutical drug delivery because it influences the formulation development and drug delivery process in various ways. Polymeric drug delivery systems have been of great interest for controlled delivery as they show the great advantage in drug delivery systems because of optimized drug loading and releasing property. Then, the side effects of synthetic...