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Wyniki wyszukiwania dla: ODORANT-BINDING PROTEINS
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On the Correlation of Lignocellulosic Filler Composition with the Performance Properties of Poly(ε-Caprolactone) Based Biocomposites
PublikacjaIn this work, three types of agricultural waste: olive stones (OS), date seed (DS) and wheat bran (WB) were applied as potential lignocellulosic fillers in poly(ε-caprolactone) (PCL) based biocomposites. Differences in composites’ performance were related to the higher content of proteins, noted for WB comparing to other fillers applied, which enhanced plasticization of PCL matrix. The mechanical properties of biocomposites were...
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Hydration of N-Hydroxyurea from Ab Initio Molecular Dynamics Simulations
PublikacjaN-Hydroxyurea (HU) is an important chemotherapeutic agent used as a first-line treatment in conditions such as sickle cell disease and β-thalassemia, among others. To date, its properties as a hydrated molecule in the blood plasma or cytoplasm are dramatically understudied, although they may be crucial to the binding of HU to the radical catalytic site of ribonucleotide reductase, its molecular target. The purpose of this work...
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Collagen Type II—Chitosan Interactions as Dependent on Hydroxylation and Acetylation Inferred from Molecular Dynamics Simulations
PublikacjaChitosan–collagen blends have been widely applied in tissue engineering, joints diseases treatment, and many other biomedical fields. Understanding the affinity between chitosan and collagen type II is particularly relevant in the context of mechanical properties modulation, which is closely associated with designing biomaterials suitable for cartilage and synovial fluid regeneration. However, many structural features influence...
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Bioactive compounds and the antioxidant capacity in new kiwi fruit cultivars
PublikacjaThe aim of this investigation was to find the best among seven different kiwi fruit cultivars (‘Hayward’, ‘Daheung’, ‘Haenam’, ‘Bidan’, ‘Hort16A’, ‘Hwamei’ and ‘SKK12’) for human consumption and to classify them as groups. Therefore, the contents of bioactive compounds and the level of antioxidant capacities of these cultivars were determined in four different extracts and compared. It was found that the contents of the bioactive...
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Synthesis and steroid sulfatase inhibitory activities of N-alkanoyl tyramine phosphates and thiophosphates
PublikacjaA series of phosphate and thiophosphate analogs based on the frameworks of N-alkanoyl tyramines have been synthesized and biologically evaluated. Their binding modes have been modeled using docking techniques. The inhibitory effects of the synthesized compounds were tested on STS isolated from the human placenta as well as the MCF-7, MDA-MB-231 and SkBr3 cancer cell lines. Most of the new STS inhibitors possessed potent activity...
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Synthesis of bicoumarin thiophosphate derivatives as steroid sulfatase inhibitors
PublikacjaBased on the frameworks of 7-hydroxy-2,3-dihydro-1H-cyclopenta[c]chromen-4-one, 3-hydroxy- 7,8,9,10-tetrahydro-6H-benzo[c]chromen-6-one and 3-hydroxy-8,9,10,11-tetrahydro-7H-cyclohepta[c] chromen-6-one, a series of bicoumarin thiophosphate analogs have been synthesized and biologically evaluated. Additionally, their binding modes have been modeled using docking techniques. The inhibitory properties of the synthesized compounds...
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Study of Icosahedral Clusters in Close-packed Simple Liquids
PublikacjaThe local structure of liquid copper was determined using Steinhardt order parameters, with particular attention paid to icosahedral clusters. The positions of atoms were obtained from three sets of molecular dynamics simulations, with the forces obtained from: the Sutton-Chen (SC) potential, the Naval Research Laboratory total energy tight-binding (NRL-TB) method and the divide-and-conquer learn-on-the-fly (DCLOTF) method, respectively....
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Aggregation of imidazoacridinones - spectroscopic and microcalorimetric approach
PublikacjaImidazoacridinones (IA) belong to a group of polycyclic heteroaromatic antitumor compounds. IA create the aggregated form in water solution. Self-association of substances is a very important phenomenon in many fields of applied chemistry. It is also fundamental model reaction of many kinds of molecular interactions such as the micelle formation of amphiphilic substances and the binding of small organic molecules to macromolecules....
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Microwave-assisted synthesis of zinc derivatives of potato starch
PublikacjaZincatated potato starch was prepared in a solid-state, microwave-assisted reaction using generated in situ sodium tetrahydroxozincate [Na2Zn(OH)4]. For comparison, zincatation of starch was also carriedout on convectional heating. Depending on the irradiation conditions, the products of either mono- or crosslinking esterification were formed. Higher power applied at shorter exposition offered products ofmonoesterification, and...
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A magnetic imprinted polymer nano-adsorbent with embedded quantum dots and mesoporous carbon for the microextraction of triazine herbicides
PublikacjaA magnetic molecularly imprinted polymer (MMIP) adsorbent incorporating amino-functionalized magnetite nanoparticles, nitrogen-doped graphene quantum dots and mesoporous carbon (MIP@MPC@NGQDs@ Fe3O4–NH2) was fabricated to extract triazine herbicides from fruit juice. The embedded magnetite nanoparticles simplified the isolation of the adsorbent from the sample solution. The N-GQDs and MPC enhanced adsorption by affinity binding...
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Quantum and carbon dots conjugated molecularly imprinted polymers as advanced nanomaterials for selective recognition of analytes in environmental, food and biomedical applications
PublikacjaSamples with complex matrix analyzed during explanation of pathogenesis of various diseases and food or environmental monitoring request advanced analytical and instrumental devices. Among the materials used for described purposes, quantum (QDs) or carbon dots (CDs) layered by molecularly imprinted polymer (MIP) shells have gained widespread attention. Unique optical and physicochemical properties of QDs/CDs together with high...
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New uranium(vi) and isothiouronium complexes: synthesis, crystal structure, spectroscopic characterization and a DFT study
PublikacjaThe crystal structures of S,S′-2,5-dimethylbenzene-1,4-diylbis(methylisothiouronium) diacetate (1_ac), S,S′-2,5-dimethylbenzene-1,4-diylbis(methylisothiouronium) dichloride (1_Cl), 1_U complex, S,S′-naphthalene-1,4-diylbis(methylisothiouronium) dichloride (2_Cl), and 2_U complex were determined for the first time. The supramolecular structures of the compounds obtained are mainly based on hydrogen bonding and ionic interactions...
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Effect of chemical structure on complexation efficiency of aromatic drugs with cyclodextrins: The example of dibenzazepine derivatives
PublikacjaIt is widely believed that the hydrophobic effect governs the binding of guest molecules to cyclodextrins (CDs). However, it is also known that high hydrophobicity of guest molecules does not always translate to the formation of stable inclusion complexes with CDs. Indeed, a plethora of other factors can play a role in the efficiency of guest–CD interactions, rendering structure-based prediction of the complexation efficiency with...
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Synthesis and steroid sulfatase inhibitory activities of N-phosphorylated 3-(4-aminophenyl)-coumarin-7-O-sulfamates
PublikacjaIn the present work, we report convenient methods for the synthesis and biological evaluation of N-phosphorylated derivatives of 3-(4-aminophenyl)-coumarin-7-O-sulfamate as potential steroid sulfatase (STS) inhibitors. Their binding modes were modeled using docking techniques. The inhibitory effects of the synthesized compounds were tested on STS isolated from human placenta. All of the newly synthesised coumarin derivatives were...
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Influence of S-Oxidation on Cytotoxic Activity of Oxathiole-Fused Chalcones
PublikacjaSynthesis, 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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Application of human bile salts for in vitro digestion models
PublikacjaIn this study, experimental in vitro models simulating the environment of the human gastrointestinal tract were used to assess the impact of physiological surfactants, such as bile salts, on the kinetics of digestion. Bile salts are biosurfactants synthesised in the liver and secreted together with bile into the small intestine. There are many reports on the role of bile salts in lipolysis, but the knowledge of their influence...
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Suppressors of lapC mutation identify new regulators of LpxC, which mediates the first committed step in lipopolysaccharide biosynthesis
PublikacjaGram-negative bacteria, such as Escherichia coli, are characterized by an asymmetric outer membrane (OM) with lipopolysaccharide (LPS) located in the outer leaflet and phospholipids facing the inner leaflet. E. coli recruits LPS assembly proteins LapB, LapC and LapD in concert with FtsH protease to ensure a balanced biosynthesis of LPS and phospholipids. We recently reported that bacteria either lacking the periplasmic domain of...
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Application of safirinium N-hydroxysuccinimide esters to derivatization of peptides for high-resolution mass spectrometry, tandem mass spectrometry, and fluorescent labeling of bacterial cells
PublikacjaMass spectrometry methods are commonly used in the identification of peptides and biomarkers. Due to a relatively low abundance of proteins in biological samples, there is a need for the development of novel derivatization methods that would improve MS detection limits. Hence, novel fluorescent N-hydroxysuccinimide esters of dihydro-[1,2,4]triazolo[4,3-a]pyridin-2-ium carboxylates (Safirinium P dyes) have been synthesized. The...
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Biopolymer based nanomaterials in drug delivery systems: A review
PublikacjaDrug delivery systems (DDS) are used to achieve a higher therapeutic effects of a pharmaceutical drug or natural compound in a specific diseased site with minimal toxicological effect and these systems consists of liposomes, microspheres, gels, prodrugs and many. Nanotechnology is a rapidly developing multi-disciplinary science that ensures the fabrication of the polymers to nanometer scale for various medical applications. Uses...
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Geometric analogue of holographic reduced representation
PublikacjaHolographic reduced representations (HRRs) are distributed representations of cognitive structuresbased on superpositions of convolution-bound n-tuples. Restricting HRRs to n-tuples consisting of 1,one reinterprets the variable binding as a representation of the additive group of binary n-tupleswith addition modulo 2. Since convolutions are not defined for vectors, the HRRs cannot be directlyassociated with geometric structures....
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Molecular dynamics simulations of the affinity of chitin and chitosan for collagen: the effect of pH and the presence of sodium and calcium cations
PublikacjaChitosan and chitin are promising biopolymers used in many areas including biomedical applications, such as tissue engineering and viscosupplementation. Chitosan shares similar properties with hyaluronan, a natural component of synovial fluid, making it a good candidate for joint disease treatment. The structural and energetic consequences of intermolecular interactions are crucial for understanding the biolubrication phenomenon...
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Old-timer Vehicle - Braking Efficiency Measurement at Vehicle Inspection Stations and Roadworthiness Validity Certificate.
PublikacjaObtaining the Roadworthiness Validity Certificate for an old-timer vehicle involves an appropriate test performance, namely, "Old-timer Vehicle Technical Specification Compliance Test". It seems obvious that this kind of test should include a considerable checklist, however, the current legal regulations connected with this test are not specific enough. One of the certificates issued on this test results is "Old-timer Vehicle Technical...
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Hybrid quantum-classical approach for atomistic simulation of metallic systems
PublikacjaThe learn-on-the-fly (LOTF) method [G. Csanyi et al., Phys. Rev. Lett. 93, 175503 (2004)] serves to seamlessly embed quantum-mechanical computations within a molecular-dynamics framework by continual local retuning of the potential's parameters so that it reproduces the quantum-mechanical forces. In its current formulation, it is suitable for systems where the interaction is short-ranged, such as covalently bonded semiconductors....
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Novel chalcone-derived pyrazoles as potential therapeutic agents for the treatment of non-small cell lung cancer
PublikacjaLung cancer is considered to account for approximately one-fifth of all malignant tumor-related deaths worldwide and is therefore one of the most lethal malignancies. Pyrazole scaffold possesses a wide range of biological and pharmacological activities, which play important roles in medicinal chemistry. The present study reports the synthesis and in vitro biological characterization of nine pyrazoles derived from chalcones as potential...
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Modification of gradient HPLC method for determination of small molecules' affinity to human serum albumin under column safety conditions: Robustness and chemometrics study
PublikacjaIn the early stages of drug discovery, beyond the biological activity screening, determining the physicochemical properties that affect the distribution of molecules in the human body is an essential step. Plasma protein binding (PPB) is one of the most important investigated endpoints. Nevertheless, the methodology for measuring %PPB is significantly less popular and standardized than other physicochemical properties, like lipophilicity....
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BINDER COURSES USING COLD RECYCLED MIXTURES – A NOVEL CONCEPT IN COLD RECYCLING
PublikacjaCold recycling with cement and bituminous emulsion is one of the most environmentally friendly techniques to maximize the reuse of reclaimed asphalt (RA) collected during demolition of roads. Cold recycled mixtures are commonly used for base courses in construction or rehabilitation of flexible and semi-rigid pavements. Current experiences demonstrated that cold recycling with appropriate requirements and technical recommendations...
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Mechanism of reaction of RNA-dependent RNA polymerase from SARS-CoV-2
PublikacjaWe combine molecular dynamics, statistical mechanics, and hybrid quantum mechanics/molecular mechanics simulations to describe mechanistically the severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) RNA-dependent RNA polymerase (RdRp). Our study analyzes the binding mode of both natural triphosphate substrates as well as remdesivir triphosphate (the active form of drug), which is bound preferentially over ATP by RdRp while...
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Plasma-Based Deposition and Processing Techniques for Optical Fiber Sensing
PublikacjaPlasma-based techniques are widely applied for well-controlled deposition, etching or surface functionalization of a number of materials. It is difficult to imagine fabrication of novel microelectronic and optoelectronic devices without using plasma-enhanced deposition of thin films, their selective etching or functionalization of their surfaces for subsequent selective binding of chemical or biological molecules. Depending on...
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Optoelectronic properties of curved carbon systems
PublikacjaSystematic investigation of optoelectronic properties of curved carbon systems has been performed and the results have been compared with the representatives of flat carbon systems. Moreover, the application of third order dispersion corrected density functional tight binding method (with third order corrections of self-consistent charges) including Becke-Johnson dumping (DFTB3-D3(BJ)) has been validated in order to obtain reliable...
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Distributed Representations Based on Geometric Algebra: the Continuous Model
PublikacjaAuthors revise the concept of a distributed representation of data as well as two previously developed models: Holographic Reduced Representation (HRR) and Binary Spatter Codes (BSC). A Geometric Analogue (GAc - ''c'' stands for continuous as opposed to its discrete version) of HRR is introduced - it employs role-filler binding based on geometric products. Atomic objects are real-valued vectors in n-dimensional Euclidean space...
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Nitric Oxide-Dependent Pathways as Critical Factors in the Consequences and Recovery after Brain Ischemic Hypoxia
PublikacjaBrain ischemia is one of the leading causes of disability and mortality worldwide. Nitric oxide (NO), a molecule that is involved in the regulation of proper blood flow, vasodilation, neuronal and glial activity constitutes the crucial factor that contributes to the development of pathological changes after stroke. One of the early consequences of a sudden interruption in the cerebral blood flow is the massive production of reactive...
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Xanthone synthetic derivatives with high anticandidal activity and positive mycostatic selectivity index values
PublikacjaWith the current massive increases in drug-resistant microbial infection as well as the significant role of fungal infections in the death toll of COVID-19, discovering new antifungals is extremely important. Natural and synthetic xanthones are promising derivatives, although only few reports have demonstrated their antifungal mechanism of action in detail. Newly synthetized by us xanthone derivative 44 exhibited strong antifungal...
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Prediction of Bioactive Peptides From Chicken Feather and Pig Hair Keratins Using In Silico Analysis Based on Fragmentomic Approach
PublikacjaBackground: Keratin is among the most abundant structural proteins of animal origin, however it remains broadly underutilized. Objective: Bioinformatic investigation was performed to evaluate selected keratins originating from mass-produced waste products, i.e., chicken feathers and pig hair, as potential sources of bioactive peptides. Methods: Pepsin, trypsin, chymotrypsin, papain, and subtilisin were used for in silico keratinolysis...
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Cabbage Juices and Indoles Modulate the Expression Profile of AhR, ERα, and Nrf2 in Human Breast Cell Lines
PublikacjaOur previous studies showed the diversified effect of cabbage juices and indoles on the estrogen metabolism key enzymes (CYP1A1, CYP1A2, CYP1B1) in breast epithelial cells differing in ER status, i.e., in tumorigenic—MCF7, MDA-MB-231 and non-tumorigenic—MCF10A cells. The aim of the present study was to further investigate the mechanism of chemopreventive action of cabbage juice and its active components by evaluating their effect...
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Mussel‐inspired biomaterials: From chemistry to clinic
PublikacjaAfter several billions of years, nature still makes decisions on its own to identify, develop, and direct the most effective material for phenomena/challenges faced. Likewise, and inspired by the nature, we learned how to take steps in developing new technologies and materials innovations. Wet and strong adhesion by Mytilidae mussels (among which Mytilus edulis—blue mussel and Mytilus californianus—California mussel are the most...
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Self-healing mechanism of metallopolymers investigated by QM/MM simulations and Raman spectroscopy
PublikacjaThe thermally induced self-healing mechanisms in metallopolymers based on bisterpyridine complexes of iron(II) sulfate and cadmium(II) bromide, respectively, were studied by means of combined quantum mechanical/molecular mechanical (QM/MM) simulations and Raman spectroscopy. Two possible healing schemes, one based on a decomplexation of the cross-linking complexes and a second one relying on the dissociation of ionic clusters,...
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Speciation of heavy metals in bottom sediments of drinking water reservoir for Gdansk, Poland – changes over the 14 years
PublikacjaThere was conducted a comparative study of the concentrations of heavy metals (Zn, Cu, Pb, and Cd) in the surface layer of sediments collected in two investigation periods: 1999–2000 and 2013. Theresults demonstrated that the degree of metals pollution decreased over time. The contamina-tion factors (Cf) calculated for Zn, Cu, Pb, and Cd were respectively 3.63, 3.86, 3.23, and 3.25 in the first period of research and 1.35, 3.42,...
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Structural, functional, and stability change predictions in human telomerase upon specific point mutations,
PublikacjaOverexpression of telomerase is one of the hallmarks of human cancer. Telomerase is important for maintaining the integrity of the ends of chromosomes, which are called telomeres. A growing number of human disease syndromes are associated with organ failure caused by mutations in telomerase (hTERT or hTR). Mutations in telomerase lead to telomere shortening by decreasing the stability of the telomerase complex, reducing its accumulation,...
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Receptor for advanced glycation end‐products: Biological significance and imaging applications
PublikacjaThe receptor for advanced glycation end-products (RAGE or AGER) is a transmembrane, immunoglobulin-like receptor that, due to its multiple isoform structures, binds to a diverse range of endo- and exogenous ligands. RAGE activation caused by the ligand binding initiates a cascade of complex pathways associated with producing free radicals, such as reactive nitric oxide and oxygen species, cell proliferation, and immunoinflammatory...
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Use of a Least Squares with Conditional Equations Method in Positioning a Tramway Track in the Gdansk Agglomeration
PublikacjaSatellite measurement techniques have been used for many years in different types of human activity, including work related to staking out and making use of rail infrastructure. First and foremost, satellite techniques are applied to determine the tramway track course and to analyse the changes of its position during its operation. This paper proposes using the least squares with conditional equations method, known in geodesy (LSce)....
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The influence of cultivation conditions on the myrosinase activity and glucosinolate content in white cabbage
PublikacjaIn the process of biofumigation typically natural compounds present in Brassicaceae family are used to combat pests and protect crops. Glucosinolates, sulfur-containing secondary metabolites found in Brassica plants, are hydrolized by the enzyme myrosinase (β-thioglucosidase, EC 3.2.3.1) with the liberation of degradation products such as isothiocyanates, nitriles, thiocyanates and epithionitriles. Isothiocyanates are the most...
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Toxoplasma gondii Recombinant antigen AMA1: Diagnostic Utility of Protein Fragments for the Detection of IgG and IgM Antibodies
PublikacjaToxoplasma gondii is an important zoonotic protozoan that infects a wide variety of vertebrates as intermediate hosts. For this reason, the diagnosis of this disease is very important and requires continuous improvement. One possibility is to use recombinant antigens in serological tests. Apical membrane antigen 1 (AMA1), a protein located in specific secretory organelles (micronemes) of T. gondii, is very interesting in regard...
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Long-Period Gratings and Microcavity In-Line Mach Zehnder Interferometers as Highly Sensitive Optical Fiber Platforms for Bacteria Sensing
PublikacjaSelected optical fiber sensors offer extraordinary sensitivity to changes in external refractive (RI), which make them promising for label-free biosensing. In this work the most sensitive ones, namely long-period gratings working at (DTP-LPG) and micro-cavity in-line Mach-Zehnder interferometers (µIMZI) are discussed for application in bacteria sensing. We describe their working principles and RI sensitivity when operating in water...
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In Silico Safety Assessment of Bacillus Isolated from Polish Bee Pollen and Bee Bread as Novel Probiotic Candidates
PublikacjaBacillus species isolated from Polish bee pollen (BP) and bee bread (BB) were characterized for in silico probiotic and safety attributes. A probiogenomics approach was used, and in-depth genomic analysis was performed using a wide array of bioinformatics tools to investigate the presence of virulence and antibiotic resistance properties, mobile genetic elements, and secondary metabolites. Functional annotation and Carbohydrate-Active...
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Effective assessment of biopolymer-based multifunctional sorbents for the remediation of environmentally hazardous contaminants from aqueous solutions
PublikacjaPersistent contaminants in wastewater effluent pose a significant threat to aquatic life and are one of the most significant environmental concerns of our time. Although there are a variety of traditional methods available in wastewater treatment, including adsorption, coagulation, flocculation, ion exchange, membrane filtration, co-precipitation and solvent extraction, none of these have been found to be significantly cost-effective...
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Bioavailability of Tannins and Other Oligomeric Polyphenols: a Still to Be Studied Phenomenon
PublikacjaPurpose of Review Polyphenols are a group of plant secondary metabolites characterized with the presence ofmultiples of phenol structural units. Tannins are plant originated phenolic substances, which play an important role in plant defense system as well as have found applications in medicine, industry, and other fields of human activity. Despite these, the mechanisms of bioavailability of these substances are poorly studied and...
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The Toolbox of Methods for Multidirectional Characterization of Dietary Nucleic Acids; Verification for Raw and Processed Food Products
PublikacjaCurrently, the nutritional value of food is associated mainly with components such as proteins, carbohydrates, and lipids. However, another important macromolecules present in many foods are dietary nucleic acids (dietNA), i.e., DNA as well as both coding and non-coding RNAs. In the context of food chemistry and nutrition, dietNA are nowadays vastly neglected. In consequence, there are no dedicated methodologies to characterize...
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Two-step mechanism of J-domain action in driving Hsp70 function
PublikacjaJ-domain proteins (JDPs), obligatory Hsp70 cochaperones, play critical roles in protein homeostasis. They promote key allosteric transitions that stabilize Hsp70 interaction with substrate polypeptides upon hydrolysis of its bound ATP. Although a recent crystal structure revealed the physical mode of interaction between a J-domain and an Hsp70, the structural and dynamic consequences of J-domain action once bound and how Hsp70s...
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Identification of Substrates of Cytoplasmic Peptidyl-Prolyl Cis/Trans Isomerases and Their Collective Essentiality in Escherichia Coli
PublikacjaProtein folding often requires molecular chaperones and folding catalysts, such as peptidyl-prolyl cis/trans isomerases (PPIs). The Escherichia coli cytoplasm contains six well-known PPIs, although a requirement of their PPIase activity, the identity of their substrates and relative enzymatic contribution is unknown. Thus, strains lacking all periplasmic and one of the cytoplasmic PPIs were constructed. Measurement of their PPIase...
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Improved cytotoxicity and preserved level of cell death induced in colon cancer cells by doxorubicin after its conjugation with iron-oxide magnetic nanoparticles
PublikacjaA promising strategy for overcoming the problem of limited efficacy in antitumor drug delivery and in drug release is the use of a nanoparticle-conjugated drug. Doxorubicin (Dox) anticancer chemotherapeutics has been widely studied in this respect, because of severe cardiotoxic side effects. Here, we investigated the cytotoxic effects, the uptake process, the changes in cell cycle progression and the cell death processes in the...