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Search results for: ADMET
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Docking simulations, Molecular properties and ADMET studies of novel Chromane6,7diol analogues as potential inhibitors of Mushroom tyrosinase
PublicationResearch on inhibition of tyrosinase enzyme has attained significant value, because tyrosinase inhibitors have potential applications in medicine, cosmetics (as whitening agents) and in agriculture (as bioinsecticides). Determination and elucidation of new tyrosinase inhibitors are not only beneficial for medical purposes, but their promising applications in improving food quality and nutritional...
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Development of biocompatible iron oxide-silicon oxide core-shell nanoparticles as subcellular delivery platform for glucosamine-6-phosphate synthase inhibitors
PublicationIn order to develop the preparation of iron oxide-silica coreshell nanoparticles (CSNPs), thesis deeply explores the cetyltrimethylammonium (CTA+) directed silica coating methods of the oleic-acid capped iron oxide nanoparticles (OA-IONPs) initialized under near-neutral pH conditions. It is demonstrated that the initial alkaline hydrolysis of ethyl acetate in the presence of CTA+ and OA-IONPs induces an unusual ligand exchange...
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Assembly of 1D Granular Structures from Sulfonated Polystyrene Microparticles
PublicationBeing able to systematically modify the electric properties of nano- and microparticles opens up new possibilities for the bottom-up fabrication of advanced materials such as the fabrication of one-dimensional (1D) colloidal and granular materials. Fabricating 1D structures from individual particles offers plenty of applications ranging from electronic sensors and photovoltaics to artificial flagella for hydrodynamic propulsion....
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Development of Biocompatible Fe3O4@SiO2 Nanoparticles as Subcellular Delivery Platform for Glucosamine-6-phosphate Synthase Inhibitors
PublicationNumerous inhibitors of glucoseamine-6-phophate synthase (GlcN-6-P), the enzyme responsible from catalysis of the first step of metabolic pathway leading to metabolism 5’-diphospho-N-acetyl-D- glucosamine, were reported as effective agents for inhibiting the growth of various fungal pathogens. Among the reported inhibitors,...
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NO-BROADCASTING OF NON-SIGNALLING BOXES VIA OPERATIONS WHICH TRANSFORM LOCAL BOXES INTO LOCAL ONES
PublicationWe deal with families of probability distributions satisfying non-signalling condition, called non-signalling boxes and consider a class of operations that transform local boxes into local ones (the one that admit LHV model). We prove that any operation from this class cannot broadcast a bipartite non-local box with 2 binary inputs and outputs. We consider a function called anti-Robustness which can not decrease under these operations....
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Patentology of chitinous biomaterials. Part I: Chitin
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A graph coloring approach to scheduling of multiprocessor tasks on dedicated machines with availability constraints
PublicationWe address a generalization of the classical 1- and 2-processor unit execution time scheduling problem on dedicated machines. In our chromatic model of scheduling machines have non-simultaneous availability times and tasks have arbitrary release times and due dates. Also, the versatility of our approach makes it possible to generalize all known classical criteria of optimality. Under these stipulations we show that the problem...
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On the Existence of Homoclinic Type Solutions of a Class of Inhomogenous Second Order Hamiltonian Systems
PublicationWe show the existence of homoclinic type solutions of a class of inhomogenous second order Hamiltonian systems, where a C1-smooth potential satisfies a relaxed superquadratic growth condition, its gradient is bounded in the time variable, and a forcing term is sufficiently small in the space of square integrable functions. The idea of our proof is to approximate the original system by time-periodic ones, with larger and larger...
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Approximative sequences and almost homoclinic solutions for a class of second order perturbed Hamiltonian systems
PublicationIn this work we will consider a class of second order perturbed Hamiltonian systems with a superquadratic growth condition on a time periodic potential and a small aperiodic forcing term. To get an almost homoclinic solution we approximate the original system by time periodic ones with larger and larger time periods. These approximative systems admit periodic solutions, and an almost homoclinic solution for the original system...
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Novel fused pyran derivatives induce apoptosis and target cell cycle progression in anticancer efficacy against multiple cell lines.
PublicationNitrogen-based heterocycles such as pyrazole, imidazole, 1,2,4-triazole, benzimidazole, and benzotriazole substituted fused pyran derivatives (6a–e, 8a–e, 10a–e, 12a–e,&14a–e) have been synthesized and tested for their in vitro anticancer efficacies against MCF7, A549, and HCT116 cancer cell lines. Among the compounds, 6e, 14b, and 8c were identified as the most potent against MCF7, A549, and HCT116, with IC50 values of 12.46 2.72...
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Discrimination of workers aged 55+ in companies in Poland
PublicationThe problem of discrimination on the grounds of age in the workplace is particularly topical not only in Poland but also in Europe as a whole. The paper presents the essence of the discrimination and its most common manifestations. The results of own research on the youngPoles' perception of the discrimination on grounds of age in the workplace, intergenerational competition in the labour market and some of the factors shaping...
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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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Investigation of the magnetic hyperthermia effect in an aqueous dispersion of colloidosomal nanoparticle clusters
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Quinoline-based thiazolyl-hydrazones target cancer cells through autophagy inhibition
PublicationHeterocyclic pharmacophores such as thiazole and quinoline rings have a significant role in medicinal chemistry. They are considered privileged structures since they constitute several Food and Drug Administration (FDA)-approved drugs for cancer treatment. Herein, we report the synthesis, in silico evaluation of the ADMET profiles, and in vitro investigation of the anticancer activity of a series of novel thiazolyl-hydrazones based...
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Interval incidence coloring of bipartite graphs
PublicationIn this paper we study the problem of interval incidence coloring of bipartite graphs. We show the upper bound for interval incidence coloring number (χii) for bipartite graphs χii≤2Δ, and we prove that χii=2Δ holds for regular bipartite graphs. We solve this problem for subcubic bipartite graphs, i.e. we fully characterize the subcubic graphs that admit 4, 5 or 6 coloring, and we construct a linear time exact algorithm for subcubic...
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Generic invariant measures for iterated systems of interval homeomorphisms
PublicationIt is well known that iterated function systems generated by orientation preserving homeomorphisms of the unit interval with positive Lyapunov exponents at its ends admit a unique invariant measure on (0, 1) provided their action is minimal. With the additional requirement of continuous differentiability of maps on a fixed neighbourhood of {0,1} { 0 , 1 } , we present a metric in the space of such systems which renders it complete....
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Diffusion equations with spatially dependent coefficients and fractal Cauer-type networks
PublicationIn this article, we formulate and solve the representation problem for diffusion equations: giving a discretization of the Laplace transform of a diffusion equation under a space discretization over a space scale determined by an increment h > 0, can we construct a continuous in h family of Cauer ladder networks whose constitutive equations match for all h > 0 the discretization. It is proved that for a finite differences discretization...
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Azo and azoxythiacrown ethers: synthesis and properties
PublicationA series of 16- and 18-membered azo- and azoxythiacrown ethers have been synthesized by reductive macrocyclization of the respective bis(nitrophenoxy)oxaalkanes. The aromatic residues located in the polyether region of the molecule were introduced to macrocyclic skeletons and their affinities toward different groups of metal cations in ion-selective electrodes were described. X-ray structures for one dinitropodand and one azoxybenzothiacrown...
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Human serum interactions with phenolic and aroma substances of Kaffir(Citrus hystrix) and Key lime (Citrus aurantifolia) juices
PublicationTo understand the therapeutic application of polyphenols extracted from Kaffir (PolKaf) and Key (PolKey) limesdifferent analytical methods were applied. Based on quantitative analysis by two dimensional gas chromato-graphy (GC×GC) and time of flight mass spectrometry (TOFMS) it can be observed that the biggest differencesin the contents of selected terpenes of Kaffir and Key limes occur in chemical compounds such as limonene, citraland...
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Novel and Efficient Methods for the Synthesis of Symmetrical Trisulfides
PublicationWe have developed a convenient methods for the synthesis of symmetrical trisulfides under mild conditions in very good yields. The described methods are based on the straightforward preparation of 5,5-dimethyl-2-thioxo-1,3,2-dioxaphosphorinane-2-disulfanyl derivatives from readily available 5,5-dimethyl-2-sulfanyl-2-thioxo-1,3,2-dioxaphosphorinane or bis(5,5-dimethyl-2-thioxo-1,3,2-dioxaphosphorinan-2-yl) disulfide. The symmetrical...
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ChemInform Abstract: Novel and Efficient Methods for the Synthesis of Symmetrical Trisulfides.
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Novel and Efficient Methods for the Synthesis of Symmetrical Trisulfides
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Acetate-Induced Disassembly of Spherical Iron Oxide Nanoparticle Clusters into Monodispersed Core−Shell Structures upon Nanoemulsion Fusion
PublicationIt has been long known that the physical encapsulation of oleic acid-capped iron oxide nanoparticles (OA−IONPs) with the etyltrimethylammonium (CTA+) surfactant induces the formation of spherical iron oxide nanoparticle clusters (IONPCs). However, the behavior and functional properties of IONPCs in chemical reactions have been largely neglected and are still not well-understood. Herein, we report an unconventional ligand-exchange...
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Spectroscopic and magnetic studies of highly dispersible superparamagnetic silica coated magnetite nanoparticles
PublicationSuperparamagnetic behavior in aqueously well dispersible magnetite core-shell Fe3O4@SiO2 nanoparticles is presented. The magnetic properties of core-shell nanoparticles were measured with use of the DC, AC magnetometry and EPR spectroscopy. Particles were characterized by HR-TEM and Raman spectroscopy, showing a crystalline magnetic core of 11.5 ± 0.12 nm and an amorphous silica shell of 22 ± 1.5 nm in thickness. The DC, AC magnetic...
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Emerging anticancer activity of candidal glucoseamine-6-phosphate synthase inhibitors upon nanoparticle-mediated delivery
PublicationNumerous glutamine analogues have been reported as irreversible inhibitors of the glucosamine-6-phosphate (GlcN-6-P) synthase in pathogenic Candida albicans in the last 3.5 decades. Among the reported inhibitors, the most effective N3-(4-methoxyfumaroyl)-L-2,3- diaminopropanoic acid (FMDP) has been extensively studied in order to develop its more active analogues. Several peptide−FMDP conjugates were tested to deliver FMDP to its...
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A general isogeometric finite element formulation for rotation‐free shells with in‐plane bending of embedded fibers
PublicationThis article presents a general, nonlinear isogeometric finite element formulation for rotation-free shells with embedded fibers that captures anisotropy in stretching, shearing, twisting, and bending - both in-plane and out-of-plane. These capabilities allow for the simulation of large sheets of heterogeneous and fibrous materials either with or without matrix, such as textiles, composites, and pantographic structures. The work...
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Buried Object Characterization Using Ground Penetrating Radar Assisted by Data-Driven Surrogate-Models
PublicationThis work addresses artificial-intelligence-based buried object characterization using 3-D full-wave electromagnetic simulations of a ground penetrating radar (GPR). The task is to characterize cylindrical shape, perfectly electric conductor (PEC) object buried in various dispersive soil media, and in different positions. The main contributions of this work are (i) development of a fast and accurate data driven surrogate modeling...
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In silico assessment and sonochemical synthesis of 2-alkynyl 3-chloropyrazines as prospective ligands for SARS-CoV-2
PublicationThe recent global pandemic caused by COVID-19 has triggered an intense effort worldwide towards the development of an effective cure for this disease. In our effort we have explored the 2-alkynyl substituted 3-chloropyrazine framework as a potential template for the design of molecules for this purpose. Our strategy was supported by the in silico studies of representative compounds to assess their binding affinities via docking...
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Polyamidoamine Dendrimers Decorated Multifunctional Polydopamine Nanoparticles for Targeted Chemo- and Photothermal Therapy of Liver Cancer Model
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Investigation of use of hydrophilic/hydrophobic NADESs for selective extraction of As(III) and Sb(III) ions in vegetable samples: Air assisted liquid phase microextraction and chemometric optimization
PublicationIn this paper, a green, cost-effective sample preparation method based on air assisted liquid phase microextraction (AA-LPME) was developed for the simultaneous extraction of As(III) and Sb(III) ions from vegetable samples using hydrophilic/hydrophobic natural deep eutectic solvents (NADESs). Central composite design was used for the optimization of extraction factors including NADES volume, extraction cycle, pH, and curcumin concentration....
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Trade-offs in multiparty Bell-inequality violations in qubit networks
PublicationTwo overlapping bipartite binary input Bell inequalities cannot be simultaneously violated as this would contradict the usual no-signalling principle. This property is known as monogamy of Bell inequality violations and generally Bell monogamy relations refer to trade-offs between simultaneous violations of multiple inequalities. It turns out that multipartite Bell inequalities admit weaker forms of monogamies that allow for violations...
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Hybrid no-signaling-quantum correlations
PublicationFundamental investigations in non-locality have shown that while the no-signaling principle alone is not sufficient to single out the set of quantum non-local correlations, local quantum mechanics and no-signaling together exactly reproduce the set of quantum correlations in the two-party Bell scenario. Here, we introduce and study an intermediate hybrid no-signaling quantum set of non-local correlations that we term HNSQ in the...
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Taking advantage of symmetries: Gathering of many asynchronous oblivious robots on a ring
PublicationOne of the recently considered models of robot-based computing makes use of identical, memoryless mobile units placed in nodes of an anonymous graph. The robots operate in Look-Compute-Move cycles; in one cycle, a robot takes a snapshot of the current configuration (Look), takes a decision whether to stay idle or to move to one of the nodes adjacent to its current position (Compute), and in the latter case makes an instantaneous...
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Buried Object Characterization by Data-Driven Surrogates and Regression-Enabled Hyperbolic Signature Extraction
PublicationThis work addresses artificial-intelligence-based buried object characterization using FDTD-based electromagnetic simulation toolbox of a Ground Penetrating Radar (GPR) to generate B-scan data. In data collection, FDTD-based simulation tool, gprMax is used. The task is to estimate geophysical parameters of a cylindrical shape object of various radii, buried at different positions in the dry soil medium simultaneously and independently...
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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...
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Correction to “Emerging Anticancer Activity of Candidal Glucosamine-6-Phosphate Synthase Inhibitors upon Nanoparticle-Mediated Delivery”
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Influence of Rock Dust Additives as Fine Aggregate Replacement on Properties of Cement Composites—A Review
PublicationConcrete production consumes enormous amounts of fossil fuels, raw materials, and is energy intensive. Therefore, scientific research is being conducted worldwide regarding the possibility of using by-products in the production of concrete. The objective is not only to identify substitutes for cement clinker, but also to identify materials that can be used as aggregate in mortar and concrete productions. Among the potential alternative...
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Electric Field-Driven Assembly of Sulfonated Polystyrene Microspheres
PublicationA designed assembly of particles at liquid interfaces offers many advantages for development of materials, and can be performed by various means. Electric fields provide a flexible method for structuring particles on drops, utilizing electrohydrodynamic circulation flows, and dielectrophoretic and electrophoretic interactions. In addition to the properties of the applied electric field, the manipulation of particles often depends...
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LC–MS/MS analysis, antioxidant and anticholinergic properties of galanga (Alpinia officinarum Hance) rhizomes
PublicationGalanga (Alpinia officinarum Hance) is a pungent and aromatic rhizome, which is a member of the ginger family (Zingiberaceae). The rhizomes of this plant have been used as a traditional medicine in far east countries for relieving stomach ache, invigorating the circulatory system, treating colds, and reducing swelling. The aim of this study was to investigate antioxidant and anticholinergic properties of galanga. For this purpose,...
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Application of chemometric modeling for ionic liquid-based ultrasonic-assisted dispersive liquid-liquid microextraction: Analysis of fosetyl-aluminum in fruit and vegetable samples
PublicationThis manuscript presents a new method for selective extraction and determination of fosetyl-aluminum in fruits and vegetable samples based on ultrasonic-assisted dispersive liquid-liquid microextraction method using ionic liquids (IL-UA-DLLME). A UV-Visible spectrophotometer was used for detection and quantification. Plants used for sample collection were grown under controlled conditions in a greenhouse. Central composite design...
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Total Completion Time Minimization for Scheduling with Incompatibility Cliques
PublicationThis paper considers parallel machine scheduling with incompatibilities between jobs. The jobs form a graph equivalent to a collection of disjoint cliques. No two jobs in a clique are allowed to be assigned to the same machine. Scheduling with incompatibilities between jobs represents a well-established line of research in scheduling theory and the case of disjoint cliques has received increasing attention in recent...
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Indole-Acrylonitrile Derivatives as Potential Antitumor and Antimicrobial Agents—Synthesis, In Vitro and In Silico Studies
PublicationA series of 2-(1H-indol-2-yl)-3-acrylonitrile derivatives, 2a–x, 3, 4a–b, 5a–d, 6a–b, and 7, were synthesized as potential antitumor and antimicrobial agents. The structures of the prepared compounds were evaluated based on elemental analysis, IR, 1H- and 13NMR, as well as MS spectra. X-ray crystal analysis of the representative 2-(1H-indol-2-yl)-3-acrylonitrile 2l showed that the acrylonitrile double bond was Z-configured. All...
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Calcite Nanotuned Chitinous Skeletons of Giant Ianthella basta Marine Demosponge
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Photoelectrochemically Active N‐Adsorbing Ultrathin TiO2 Layers for Water‐Splitting Applications Prepared by Pyrolysis of Oleic Acid on Iron Oxide Nanoparticle Surfaces under Nitrogen Environment
PublicationHighly performing photocatalytic surfaces are nowadays highly desirable in energy fields, mainly due to their applicability as photo water‐splitting electrodes. One of the current challenges in this field is the production of highly controllable and efficient photoactive surfaces on many substrates. Atomic layer deposition has allowed the deposition of photoactive TiO2 layers over wide range of materials and surfaces. However,...
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Fundamental Characterization, Photophysics and Photocatalysis of a Base Metal Iron(II)‐Cobalt(III) Dyad
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COVID-19 Vaccine Boosters: The Good, the Bad, and the Ugly
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Intramolecular Proton Transfer in the Radical Anion of Cytidine Monophosphate Sheds Light on the Sensitivities of Dry vs Wet DNA to Electron Attachment-Induced Damage
PublicationSingle-strand breaks (SSBs) induced via electron attachment were previously observed in dry DNA under ultrahigh vacuum (UHV), while hydrated electrons were found not able to induce this DNA damage in an aqueous solution. To explain these findings, crossed electron-molecular beam (CEMB) and anion photoelectron spectroscopy (aPES) experiments coupled to density functional theory (DFT) modeling were used to demonstrate the fundamental...
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Safety of Bariatric Surgery in ≥ 65-Year-Old Patients During the COVID-19 Pandemic
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30-Day Morbidity and Mortality of Bariatric Surgery During the COVID-19 Pandemic: a Multinational Cohort Study of 7704 Patients from 42 Countries
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Effect of BMI on safety of bariatric surgery during the COVID-19 pandemic, procedure choice, and safety protocols – An analysis from the GENEVA Study
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