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Search results for: SUSPECT AND NON-TARGET SCREENING
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Identification of novel halogenated naturally occurring compounds in marine biota by high-resolution mass spectrometry and combined screening approaches
PublicationMarine animals, plants or bacteria are a source of bioactive naturally-occurring halogenated compounds (NHCs) such as bromophenols (BPs), bromoanisoles (BAs) and hydroxylated or methoxylated analogues of polybrominated diphenyl ethers (HO-PBDEs, MeO-PBDEs) and bromobiphenyls (HO-BBs, MeO-BBs). This study applied a comprehensive screening approach using liquid chromatography high-resolution mass spectrometry and combining target,...
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Screening of predicted synergistic multi-target therapies in glioblastoma identifies new treatment strategies
PublicationAbstract Background IDH-wildtype glioblastoma (GBM) is a highly malignant primary brain tumor with a median survival of 15 months after standard of care, which highlights the need for improved therapy. Personalized combination therapy has shown to be successful in many other tumor types and could be beneficial for GBM patients. Methods We performed the largest drug combination screen to date in GBM, using a high-throughput effort...
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Recent advancements in LC‐MS based analysis of biotoxins: Present and future challenges
PublicationThere has been a rising concern regarding the harmful impact of biotoxins, source of origin, and the determination of the specific type of toxin. With numerous reports on their extensive spread, biotoxins pose a critical challenge to figure out their parent groups, metabolites, and concentration. In that aspect, liquid chromatography‐mass spectrometry (LC‐MS) based analysis paves the way for its accurate identification and quantification....
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Current trends in analytical strategies for the determination of polybrominated diphenyl ethers (PBDEs) in samples with different matrix compositions – Part 2: New approaches to PBDEs determination
PublicationHerein, we review the latest technical solutions for polybrominated diphenyl ethers (PBDEs) determination in samples with different matrix compositions, largely focusing on gas chromatography but also presenting some liquid chromatography–based solutions. Moreover, we discuss the use of diverse sample injection techniques while considering the advantages and disadvantages of each injection system in the context of PBDEs analysis....
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Methodology of Selecting the Optimal Receptor to Create an Electrochemical Immunosensor for Equine Arteritis Virus Protein Detection
PublicationThe study reports a methodology of selecting the optimal receptor to create an electrochemical immunosensor for equine arteritis virus (EAV) protein detection. The detection was based on antigen recognition by antibodies immobilized on gold electrodes. Modification steps were controlled by electrochemical impedance spectroscopy and cyclic voltammetry measurements. In order to obtain the impedance immunosensor with the best parameters,...
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Methodology of Selecting the Optimal Receptor to Create an Electrochemical Immunosensor for Equine Arteritis Virus Protein Detection
PublicationThe study reports a methodology of selecting the optimal receptor to create an electrochemical immunosensor for equine arteritis virus (EAV) protein detection. The detection was based on antigen recognition by antibodies immobilized on gold electrodes. Modification steps were controlled by electrochemical impedance spectroscopy and cyclic voltammetry measurements. In order to obtain the impedance immunosensor with the best parameters,...
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Highly Conserved Homotrimer Cavity Formed by the SARS-CoV-2 Spike Glycoprotein: A Novel Binding Site
PublicationAn important stage in severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) life cycle is the binding of the spike (S) protein to the angiotensin converting enzyme-2 (ACE2) host cell receptor. Therefore, to explore conserved features in spike protein dynamics and to identify potentially novel regions for drugging, we measured spike protein variability derived from 791 viral genomes and studied its properties by molecular...
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A New Double Digestion Ligation Mediated Suppression PCR Method for Simultaneous Bacteria DNA-Typing and Confirmation of Species: An Acinetobacter sp. Model
PublicationWe have designed a new ddLMS PCR (double digestion Ligation Mediated Suppression PCR) method based on restriction site polymorphism upstream from the specific target sequence for the simultaneous identification and differentiation of bacterial strains. The ddLMS PCR combines a simple PCR used for species or genus identification and the LM PCR strategy for strain differentiation. The bacterial identification is confirmed in the...
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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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Deep CNN based decision support system for detection and assessing the stage of diabetic retinopathy
PublicationThe diabetic retinopathy is a disease caused by long-standing diabetes. Lack of effective treatment can lead to vision impairment and even irreversible blindness. The disease can be diagnosed by examining digital color fundus photographs of retina. In this paper we propose deep learning approach to automated diabetic retinopathy screening. Deep convolutional neural networks (CNN) - the most popular kind of deep learning algorithms...
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In vivoevaluation of the CB1allosteric modulator LDK1258 reveals CB1-receptor independent behavioral effects
PublicationIn the present study, we examined whether LDK1258, which produces strong CB1receptor allosteric effects ininvitroassays, would elicitin vivoeffects consistent with allosteric activity. In initial studies, LDK1258 reducedfood consumption and elicited delayed antinociceptive effects in the chronic constrictive injury of the sciaticnerve (CCI) model of neuropathic pain, which unexpectedly emerged 4 h post-injection. UPLC-MS/MS analysisquantified...
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Design, synthesis and high antitumor potential of new unsymmetrical bisacridine derivatives towards human solid tumors, specifically pancreatic cancers and their unique ability to stabilize DNA G-quadruplexes
PublicationNew promising unsymmetrical bisacridine derivatives (UAs), have been developed. Three groupsincluding 36 compounds were synthesized by the condensation of 4-nitro or 4-methylacridinone, imi-dazoacridinone and triazoloacridinone derivatives with 1-nitroacridine compounds linked with anaminoalkyl chain. Cytotoxicity screening revealed the high potency of these compounds against severaltumor cell lines. Particularly, imidazoacridinone-1-nitroacridine...
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Catalytic Mechanism of Non-Target DNA Cleavage in CRISPR-Cas9 Revealed by Ab Initio Molecular Dynamics
PublicationCRISPR-Cas9 is a cutting-edge genome editing technology, which uses the endonuclease Cas9 to introduce mutations at desired sites of the genome. This revolutionary tool is promising to treat a myriad of human genetic diseases. Nevertheless, the molecular basis of DNA cleavage, which is a fundamental step for genome editing, has not been established. Here, quantum–classical molecular dynamics (MD) and free energy methods are used...
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RAGE as a Novel Biomarker for Prostate Cancer: A Systematic Review and Meta-Analysis
PublicationThe receptor for advanced glycation end-products (RAGE) has been implicated in driving prostate cancer (PCa) growth, aggression, and metastasis through the fueling of chronic inflammation in the tumor microenvironment. This systematic review and meta-analysis summarizes and analyzes the current clinical and preclinical data to provide insight into the relationships among RAGE levels and PCa, cancer grade, and molecular effects....
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Screening of 17α-ethynylestradiol and non-steroidal anti-inflammatory pharmaceuticals accumulation in Mytilus edulis trossulus (Gould, 1890) collected from the Gulf of Gdańsk
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Elgold: gold standard, multi-genre dataset for named entity recognition and linking
Open Research DataThe dataset contains 276 multi-genre texts with marked named entities, which are linked to corresponding Wikipedia articles if available. Each entity was manually verified by at least three people, which makes the dataset a high-quality gold standard for the evaluation of named entity recognition and linking algorithms.
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How proteins bind to DNA: target discrimination and dynamic sequence search by the telomeric protein TRF1
PublicationTarget search as performed by DNA-binding proteins is a complex process, in which multiple factors contribute to both thermodynamic discrimination of the target sequence from overwhelmingly abundant off-target sites and kinetic acceleration of dynamic sequence interrogation. TRF1, the protein that binds to telomeric tandem repeats, faces an intriguing variant of the search problem where target sites are clustered within short fragments...
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Elgold partial: News
Open Research DataThe dataset contains 37 English texts scrapped from news websites. In each text, the named entities are marked. Each name entity is linked to the corresponding Wikipedia if possible. All entities were manually verified by at least three people, which makes the dataset a high-quality gold standard for the evaluation of named entity recognition and linking...
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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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Elgold partial: Automotive blogs
Open Research DataThe dataset contains 34 English texts scrapped from automotive blogs. In each text, the named entities are marked. Each name entity is linked to the corresponding Wikipedia if possible. All entities were manually verified by at least three people, which makes the dataset a high-quality gold standard for the evaluation of named entity recognition and...
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Elgold partial: Movie reviews
Open Research DataThe dataset contains 37 English texts with movie reviews. In each text, the named entities are marked. Each name entity is linked to the corresponding Wikipedia if possible. All entities were manually verified by at least three people, which makes the dataset a high-quality gold standard for the evaluation of named entity recognition and linking algorithms.
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Elgold partial: Job offers
Open Research DataThe dataset contains 34 English texts scrapped from the web portals offering job offers. In each text, the named entities are marked. Each name entity is linked to the corresponding Wikipedia if possible. All entities were manually verified by at least three people, which makes the dataset a high-quality gold standard for the evaluation of named entity...
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Charakterystyka energetyczna budynków mieszkalnych wielorodzinnych w perspektywie wymagań 2017-2021
PublicationOpracowanie zawiera analizę charakterystyki energetycznej przykładowego budynku mieszkalnego wielorodzinnego przeprowadzoną w perspektywie wymagań 2017-2021 r. Wskazano w niej elementy mające wpływ na zapotrzebowanie budynku na energię użytkową, końcową i nieodnawialną energię pierwotną (wskaźnik EP). Zidentyfikowano jednocześnie możliwe problemy ze spełnieniem wymagań określonych w przepisach techniczno-budowlanych oraz wskazano...
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Loop-mediated isothermal amplification (LAMP) as a diagnostic tool in detection of infectious diseases
PublicationLoop-mediated isothermal amplification (LAMP) is a gene amplification method which amplifies DNA with high specificity and efficiency under isothermal conditions. Because of its rapidity and simplicity, it is a valuable diagnostic tool in the early detection and identification of infectious diseases. LAMP method is based on the use of a set of four to six specially designed primers spanning six to eight distinct sequences on the...
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Comparative Study of Self-Organizing Maps vs. Subjective Evaluation of Quality of Allophone Pronunciation for Nonnative English Speakers
PublicationThe purpose of this study was to apply Self-Organizing Maps to differentiate between the correct and the incorrect allophone pronunciations and to compare the results with subjective evaluation. Recordings of a list of target words, containing selected allophones of English plosive consonants, the velar nasal and the lateral consonant, were made twice. First, the target words were read from the list by 9 non-native speakers and...
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The use of HPLC-Q-TOF-MS for comprehensive screening of drugs and psychoactive substances in hair samples and several “legal highs” products
PublicationNon-targeted screening of drugs present in herbal products, known as “legal high” drugs and in hair as a biological matrix commonly used in toxicological investigations was accomplished with the use of high pressure liquid chromatography coupled with quadrupole time-of-flight mass spectrometry (HPLC-Q-TOF-MS). In total, 25 and 14 therapeutical drugs and psychoactive substances/metabolites were detected in investigated hair samples...
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Constant-Factor Approximation Algorithm for Binary Search in Trees with Monotonic Query Times
PublicationWe consider a generalization of binary search in linear orders to the domain of weighted trees. The goal is to design an adaptive search strategy whose aim is to locate an unknown target vertex of a given tree. Each query to a vertex v incurs a non-negative cost ω(v) (that can be interpreted as the duration of the query) and returns a feedback that either v is the target or the edge incident to v is given that is on the path towards...
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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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Approximation Strategies for Generalized Binary Search in Weighted Trees
PublicationWe consider the following generalization of the binary search problem. A search strategy is required to locate an unknown target node t in a given tree T. Upon querying a node v of the tree, the strategy receives as a reply an indication of the connected component of T\{v} containing the target t. The cost of querying each node is given by a known non-negative weight function, and the considered objective is to minimize the total...
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The Use of Liquid Crystal Thermography in Selected Technical and Medical Applications—Recent Development
PublicationThermochromic liquid crystals (TLC) and true-colour digital image processing have been successfully used in non-intrusive technical, industrial and biomedical studies and applications. Thin coatings of TLC at surfaces are utilized to obtain detailed temperature distributions and heat transfer rates for steady or transient processes. Liquid crystals also can be used to make the temperature and velocity fields in liquids visible...
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The innovative exploitation of Brassica vegetables in the production of quality food for health. From lab bench to field and fork.
PublicationThe specific chemical composition of vegetables belonging to Brassicaceace , as regard both nutrients and non-nutrients, renders them particularly suitable for the health food production chain. The ability of these plants to accumulate heavy metals may be utilised for phytoremediation of arable soils, but also as a vehicle to fortify foods in micronutriens such as selenium. The bioactive organosulfur compounds, especially glucosinolates...
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Development of different methods for drugs and psychoactive substances extraction from hair samples and their identification based on HPLC-ESI-QTOF analysis
PublicationOver the past decade, the use of non-controlled designer drugs and drug of abuse has rapidly increased. Hair, as a human matrix, enables detection of drugs incorporated into its structure. Studies of presence and identification of drug metabolites in human hair samples has been performed using liquid chromatography electrospray ionization quadrupole time of flight mass spectrometry (HPLC-ESI-QTOF-MS) with steady alternation of...
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Experimental and theoretical solubility advantage screening of bi-component solid curcumin formulations
PublicationA comprehensive experimental and theoretical screening was performed for identification of curcumin solubilizers. Experimental data led to formulation of a non-linear QSPR model correlating molecular descriptors with measured solubilities. The majority of synthesized binary systems exhibited a moderate enhancement of curcumin solubility, which was found to be the highest in the case of curcumin cocrystallized with pyrogallol. New...
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Meconium analysis as a promising diagnostic tool for monitoring fetal exposure to toxic substances: Recent trends and perspectives
PublicationPrenatal exposure to toxic substances is an important public health problem. Many biological specimens obtained from the fetus or mother are used for biomonitoring. Each material reflects exposure in a specific time period and has different advantages and disadvantages in terms of accuracy, time window of detection and cost/benefit ratio. Recently, meconium has become the matrix of choice in toxicology screening for detecting exposure...
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Superhydrophobic sponges based on green deep eutectic solvents for spill oil removal from water
PublicationThe paper described a new method for crude oil-water separation by means of superhydrophobic melamine sponges impregnated by deep eutectic solvents (MS-DES). Due to the numerous potential of two-component DES formation, simple and quick screening of 156 non-ionic deep eutectic solvents using COSMO-RS (Conductor-like Screening Model for Real Solvents) computational model was used. DES which were characterized by high solubility...
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The data exchange between smart glasses and healthcare information systems using the HL7 FHIR standard
PublicationIn this study we evaluated system architecture for the use of smart glasses as a viewer of information, as a source of medical data (vital sign measurements: temperature, pulse rate, and respiration rate), and as a filter of healthcare information. All activities were based on patient/device identification procedures using graphical markers or features based on visual appearance. The architecture and particular use cases were implemented...
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Determination of aminoglycoside antibiotics: current status and future trends
PublicationThe use of aminoglycoside antibiotics is prevalent in medicine and agriculture. Their overuse increases their mobility in the environment, resulting in a need for reliable methods for their determination in a variety of matrices. However, the properties of aminoglycosides, in particular their high polarity, make the development of such methods a non-trivial task, inciting researchers to tackle this complex issue from different...
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The impact of lipophilicity on environmental processes, drug delivery and bioavailability of food components
PublicationLipophilic properties of the compound allow to predict its fate in living organisms and to propose the models of chemicals transport and accumulation in the ecosystem. Lipophilicity is also useful as the characteristic of chemicals in respect to their optimal attributes for specific biological and non-biological tasks. The lipophilicity descriptors define the potency of endo- and xenobiotics to metabolic transformations and their...
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Identification of continuous systems - Practical issues of insensitivity to perturbations
PublicationIn this paper the issue of continuous systems estimation, insensitive to certain perturbations, is discussed. Such an approach has rational advantages, especially when robust schemes are used to assist a target system responsible for industrial diagnostics. This requires that estimated model parameters are generated on-line, and their values are reliable and to a great extent accurate. Practical hints are suggested to challenge...
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Identification of Continuous Systems - Practical Issues of Insensitivity to Perturbations
PublicationIn this paper the issue of continuous systems estimation, insensitive to certain perturbations, is discussed. Such an approach has rational advantages, especially when robust schemes are used to assist a target system responsible for industrial diagnostics. This requires that estimated model parameters are generated on-line, and their values are reliable and to a great extent accurate. Practical hints are suggested to challenge...
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New Carvone-Based Deep Eutectic Solvents for Siloxanes Capture from Biogas
PublicationDuring biogas combustion, siloxanes form deposits of SiO2 on engine components, thus shortening the lifespan of the installation. Therefore, the development of new methods for the purification of biogas is receiving increasing attention. One of the most effective methods is physical absorption with the use of appropriate solvents. According to the principles of green engineering, solvents should be biodegradable, non-toxic, and...
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Application of passive sampling techniques as a usable tool in the field of environmental quality monitoring
PublicationAnalysis of literature data published for the past 20 years leads to the conclusion, that passive sampling technique has been developing very quickly and is commonly used in the field of monitoring pollutants in air, water and soil environment. The popularity of application of passive sampling techniques in analytical and environmental chemistry results from its many advantages e.g.: Simplicity in use, low costs of exploitation,...
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Determination of 3-MCPD and 2-MCPD esters in edible oils, fish oils and lipid fractions of margarines available on Polish market
Publication3-monochloropropane-1,2-diol (3-MCPD) and 2-monochloropropane-1,3-diol (2-MCPD) are intensively investigated food contaminants, which recently emerged as a serious problem within the discovery of high levels of their fatty acid esters in lipid samples. In order to monitor the concentrations of mentioned toxicants in edible oils and fats, several analytical methods have been developed so far. This paper presents the screening research...
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Environmental Fate of Two Psychiatric Drugs, Diazepam and Sertraline: Phototransformation and Investigation of their Photoproducts in Natural Waters
PublicationExperimental studies were conducted to investigate the photodegradation of diazepam and sertraline, two of the most frequently used psychiatric drugs, induced by xenon lamp irradiation, which overlap the sunlight spectra, and natural sunlight. Degradation kinetics was established indicating the occurrence of autocatalytic reactions. The application of liquid chromatography coupled to quadrupole time-of-flight mass spectrometry...
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Real-time simulation in non real-time environment
PublicationSimulation in real-time is a very useful tool because of didactical and practical benefits. Very important benefit of real-time simulation is a fact that operator’s decision can be taken into account in the same time scale as the real system would work. This enables construction of simulators, and opportunity to test control algorithms in Hardware in The Loop scheme using target industrial equipment. Professional real-time environments...
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CONSUMERS’ APPROACH TO THE CREDIBILITY OF THE INFLATION FORECASTS PUBLISHED BY CENTRAL BANKS: A NEW METHODOLOGICAL SOLUTION
PublicationModern monetary policy focuses on credibility and shaping inflation expectations. In keeping with the concept of inflation forecast targeting, the inflation forecasts published by central banks play a crucial role in the instrument rate decision-making process and may be treated as a specific intermediate target. This study proposes an inflation forecast credibility index, the scope of which is narrowed to non-specialists’ approach...
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Application of Multivariate Adaptive Regression Splines (MARSplines) Methodology for Screening of Dicarboxylic Acids Cocrystal Using 1D and 2D Molecular Descriptors
PublicationDicarboxylic acids (DiAs) are probably one of the most popular cocrystals formers. Due to the high hydrophilicity and non-toxicity, they are promising solubilizes of active pharmaceutical ingredients (APIs). Although DiAs appear to be highly capable of forming multicomponent crystals with various compounds, some systems reported in the literature are physical mixtures the solid state without forming stable intermolecular complex....
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Isoprostanes-Biomarkers of Lipid Peroxidation: Their Utility in Evaluating Oxidative Stress and Analysis
PublicationIsoprostanes (IsoPs) are key biomarkers for investigating the role of free radical generation in the pathogenesis of human disorders. To solve IsoPs-related problems with regard to isoprostanes, analytical tools are required. This paper reviews the problems and trends in this field focusing on the methodology for assaying biomarkers in exhaled breath condensate (EBC) samples. A large amount of work has been done in the qualitative...
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The innovative Exploitation of Brassica Vegetables in the Health Quality Food Production Chain
PublicationIn this overview the multidirectional opportunities of innovative exploitation of chemical and biological properties of vegetables from Brassiceae family are discussed. The specific chemical composition of brassicas, as regard both nutrients and non-nutrients, renders them particularly suitable for the health food production chain, literally from field to fork. the ability of these plants to accumulate heavy metals may be utilised...
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The innovative exploitation of Brassica vegetables in the health quality food production chain
PublicationIn this overview the multidirectional opportunities of innovative exploitation of chemical and biological properties of vegetables from Brassiceae family are discussed. The specific chemical composition of brassicas, as regard both nutrients and non-nutrients, renders them particularly suitable for the health food production chain, literally from field to fork. the ability of these plants to accumulate heavy metals may be utilised...