Search results for: IN SILICO METABOLISM PREDICTION
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Chemometric analysis of bio-inspired micellar electrokinetic chromatographic systems – modelling of retention mechanism and prediction of biological properties using bile salts surfactants
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Parametrization of Backbone−Electrostatic and Multibody Contributions to the UNRES Force Field for Protein-Structure Prediction from Ab Initio Energy Surfaces of Model Systems
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Potential of Serum Proteome Patterns Analysis by MALDI-TOF Mass Spectrometry for Prediction of Acute Radiation Injury Response in Head and Neck Cancers Patients
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Wyniki sulfammox (SRAO)
Open Research DataTwo granular sequencing batch reactors were operated for 160 days under anammox conditions, comparing the Anammox process and Sulfate Reduction Ammonium Oxidation process. The study aimed to investigate whether increasing the concentration of SO42- could enhance N removal rates under anaerobic conditions, and whether SO42- reduction and anammox processes...
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ANNALS OF NUTRITION AND METABOLISM
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TRENDS IN ENDOCRINOLOGY AND METABOLISM
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Robert Skrzypczyński dr inż.
PeopleFaculty Member at the Gdansk University of Technology, Department of Urban Design and Regional Planning. My research interests revolve around modelling degrowth-oriented urban/regional metabolism scenarios as well as policy formulation for degrowth transitions.
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Metabolic transformation of antitumor acridinone C-1305 but not C-1311 via selective cellular expression of UGT1A10 increases cytotoxic response: implications for clinical use.
PublicationThe acridinone derivates C-1305 and C-1311 are promising antitumor agents with high activity against several experimental cellular and tumor models and which are under evaluation in pre-clinical and early phase clinical trials. Recent evidence from our laboratories has indicated that both compounds were conjugated by several UGT isoforms with the most active being extrahepatic UGT1A10. The present studies were designed to test...
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Drug affinity to human serum albumin prediction by retention of cetyltrimethylammonium bromide pseudostationary phase in micellar electrokinetic chromatography and chemically advanced template search descriptors
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A Hierarchical Multiscale Approach to Protein Structure Prediction: Production of Low‐Resolution Packing Arrangements of Helices and Refinement of the Best Models with a United‐Residue Force Field
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Polybrominated diphenyl ether (PBDE) concentrations in dust from various indoor environments in Gdańsk, Poland: Prediction of concentrations in indoor air and assessment of exposure of adults
PublicationMonitoring of polybrominated diphenyl ethers (PBDEs) in indoor environments involves the determination of their concentrations in air, airborne particles, and settled dust. Each of these is a source of human exposure to PBDEs. In this study, we attempted to model PBDEs concentrations in various typical indoor environments on the basis of real PBDEs measurements in dust collected from them. The analytical procedure for determining...
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Wyznaczanie współczynnika przejmowania ciepła podczas wrzenia w przepływie dwutlenku węgla (Prediction of flow boling heat transfer coefficient for carbon dioxide in minichannels)
PublicationW pracy przedstawiono wyniki obliczeń uzyskane za pomocą własnego modelu półemirycznego dla wybranych danych eksperymentalnych dla wrzenia w przepływie dwutlenku węgla. Metoda obliczeniowa została zweryfikowana z danymi eksperymentalnymi Docoulombiera i innych (2011) oraz Mastrullo i innych (2009). Badania eksperymentalne dotyczą pełnego zakresu zmienności stopnia suchości oraz zakresu prędkości masowej G=200-1200 kg/m2s. rozwijany...
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Applied Physiology Nutrition and Metabolism-Physiologie appliquee nutrition et metabolisme
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Jacek Stefański prof. dr hab. inż.
PeopleJJacek Stefański received M.Sc., Ph.D. and D.Sc. degrees in telecommunications engineering from Gdansk University of Technology (GUT), Poland, in 1993, 2000 and 2012, respectively. Awarded title of Professor by the President of Poland in 2020. Currently, he works as a professor at the Department of Radio Communication Systems and Networks (DRCSN) in GUT. From 2005 to 2009, he worked as an assistant professor in the National Institute...
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Olgun Aydin dr
PeopleOlgun Aydin finished his PhD by publishing a thesis about Deep Neural Networks. He works as a Principal Machine Learning Engineer in Nike, and works as Assistant Professor in Gdansk University of Technology in Poland. Dr. Aydin is part of editorial board of "Journal of Artificial Intelligence and Data Science" Dr. Aydin served as Vice-Chairman of Why R? Foundation and is member of Polish Artificial Intelligence Society. Olgun is...
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Comparative Study of Pavement Rehabilitation Using Hot in-Place Recycling and Hot-Mix Asphalt: Performance Evaluation, Pavement Life Prediction, and Life Cycle Cost Analysis
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Validation of EORTC, CUETO, and EAU risk stratification in prediction of recurrence, progression, and death of patients with initially non–muscle‐invasive bladder cancer (NMIBC): A cohort analysis
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Review of Research into Enterprise Bankruptcy Prediction in Selected Central and Eastern European Countries (prezentacja na konferencji TWENTY-SIXTH ANNUAL CONFERENCE MULTINATIONAL FINANCE SOCIETY)
PublicationUlotka konferencyjna: http://www.mfsociety.org/modules/modMainContent/uploadFiles/miscFiles/1562848077-MFC2019-Booklet-for-Distribution_2019-06-25.pdf
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Theoretical designing of selenium heterocyclic non-fullerene acceptors with enhanced power conversion efficiency for organic solar cells: a DFT/TD-DFT-based prediction and understanding
PublicationIn this study, we have designed and explored a new series of non-fullerene acceptors for possible applications in organic solar cells. We have designed four molecules named as APH1 to APH4 after end-capped modification of recently synthesized Y6-Se-4Cl molecule. Density functional theory and time dependent-density functional theory have been employed for computing geometric and photovoltaic parameters of the designed molecules....
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Analiza porównawcza metod predykcji chwili zgodności fazowejw automatycznym synchronizatorze prądnic = Comparison of the methods of prediction time phase coincidence in automatic synchronizer of power generators
PublicationW artykule porównano dokładność wybranych metod realizacji warunku fazowego podczas synchronizacji obiektów elektroenergetycznych. Do porównania wybrano trzy metody: liniową, wielomianową oraz metodę adaptacyjnej synchronizacji prądnic z ekstrapolacją funkcją wymierną. Badania przeprowadzono dla różnych warunków pracy. Przyjęto stałą różnicę częstotliwości napięć synchronizowanych obiektów, różnicę częstotliwości zmieniającą się...
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Role of Human UDP-Glucuronosyltransferases in the Biotransformation of the Triazoloacridinone and Imidazoacridinone Antitumor Agents C-1305 and C-1311 : Highly Selective Substrates for UGT1A10
Publication5-Diethylaminoethylamino-8-hydroxyimidazoacridinone, C-1311 (NSC-645809), is an antitumor agent shown to be effective against breast cancer in phase II clinical trials. A similar compound, 5-dimethylaminopropylamino-8-hydroxytriazoloacridinone, C-1305, shows high activity against experimental tumors and is expected to have even more beneficial pharmacological properties than C-1311. Previously published studies showed that these...
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Productivity Enhancement by Prediction of Liquid Steel Breakout during Continuous Casting Process in Manufacturing of Steel Slabs in Steel Plant Using Artificial Neural Network with Backpropagation Algorithms
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Cytokine TGFβ Gene Polymorphism in Asthma: TGF-Related SNP Analysis Enhances the Prediction of Disease Diagnosis (A Case-Control Study With Multivariable Data-Mining Model Development)
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AOP173 key event associated pathway predictor – online application for the prediction of benchmark dose lower bound (BMDLs) of a transcriptomic pathway involved in MWCNTs-induced lung fibrosis
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Piotr Figura dr inż.
PeoplePiotr Figura is employed as an assistant professor at the Department of Finance at the Faculty of Management and Economics, Gdansk University of Technology. He is a member of Commission for the Verification of Learning Outcomes, as well as an academic reviewer of the Central Exemination Booard. He is the author or co-author of several scientific monographs including: Standard financial indicators for stock enterprises; Classical...
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Validation of EORTC, CUETO and EAU risk stratification in prediction of recurrence, progression and death of patients with initially non-muscle invasive bladder cancer (NMIBC): a cohort analysis with systematic review.
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NUTRITION METABOLISM AND CARDIOVASCULAR DISEASES
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Reply to “Comment on ‘Crystal Structure Prediction by Global Optimization as a Tool for Evaluating Potentials: Role of the Dipole Moment Correction Term in Successful Predictions'” by B. P. van Eijck and J. Kroon
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Gilmara De Assis Gg Ph.D
PeoplePost-Graduated in Exercise Physiology, my research interest in on brain-derived neurotrophic factor, metabolism, neuroplasticity, and cognition.
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JOURNAL OF CEREBRAL BLOOD FLOW AND METABOLISM
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Aravind Ayyolath
PeopleI am interested in the biology of bacterial stress response and its growth under stress conditions. Our lab focuses on two aspects; protein folding and lipopolysaccharide biosynthesis and we address them with Escherichia coli models. Our recent studies have provided more evidence regarding several genes involved in the survival of bacteria under stress. I am also interested in disease biology and also in identifying proper therapeutic...
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Evaluation and cellular responses of modulators of TRF1/TRF2 protein’s function as potential anticancer drugs interfering with telomeric shelterin’s function
PublicationA number of proteins that interact with telomeres have been identified in human cells, indicating the high plasticity of human nucleoprotein complex organization. The most important complex is the "shelterin" complex, which consists of six proteins: TRF1, TRF2, TIN2, POT1, TPP1. The TRF1 and TRF2 directly bind to telomeric double-stranded DNA and the TIN2 protein. The TIN2 protein also binds to the TPP1 protein, stabilizing the...
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Source code - AI models (MLM1-5 - series I-III - QNM opt)
Open Research DataSource code - AI models (MLM1-5 - series I-III - QNM opt) for the paper "Computational Complexity and Its Influence on Concrete Compressive Strength Prediction Capabilities of Machine Learning Models for Concrete Mix Design Support" accepted for publication.
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Zdzisław Kowalczuk prof. dr hab. inż.
PeopleZdzislaw Kowalczuk received his M.Sc. degree in 1978 and Ph.D. degree in 1986, both in Automatic Control from Technical University of Gdańsk (TUG), Gdańsk, Poland. In 1993 he received his D.Sc. degree (Dr Habilitus) in Automatic Control from Silesian Technical University, Gliwice, Poland, and the title of Professor from the President of Poland in 2003. Since 1978 he has been with Faculty of Electronics, Telecommunications and Informatics...
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BEST PRACTICE & RESEARCH CLINICAL ENDOCRINOLOGY & METABOLISM
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Searching for the primary metabolic alterations of polycystic ovary syndrome by application of the untargeted metabolomics approach
PublicationDespite a large number of studies, the pathogenesis of polycystic ovary syndrome (PCOS) still remains unexplained. In light of ambiguous observations reported in metabolomics, there is a need to carry out studies focusing on confirming the discriminating power of the proposed metabolomics biomarkers. Our research aimed to perform a validation study of metabolites detected in our previous study from serum samples, on the new set...
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Electrochemical simulation of enzymatic transformations studied for the selected antitumor acridine derivatives
PublicationThe elucidation of the metabolic pathways and the biotransformation mechanisms of potential drugs is a crucial point in drug development. It allows to know the activation routes of the new biologically active compounds, especially in respect to their possible toxicity. Generally, in vivo or in vitro experiments with liver microsomes or hepatocytes are performed. However, these testing schemes are tedious, time consuming and of...
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Modulation of CYP3A4 activity and induction of apoptosis, necrosis and senescence by the antitumor imidazoacridinone C-1311 in human hepatoma cells
PublicationThere is increasing evidence that the expression level of drug metabolic enzymes affects the final cellular response following drug treatment. Moreover, anti-tumour agents may modulate enzymatic activity and/or cellular expression of metabolic enzymes in tumour cells. We investigated the influence of CYP3A4 overexpression on the cellular response induced by the anti-tumour agent C-1311 in hepatoma cells. C-1311-mediated CYP3A4...
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Lifestyle changes in patients with morbid obesity and type 2 diabetes mellitus during the COVID-19 pandemic
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Employing flowgraphs for forward route reconstruction in video surveillance system
PublicationPawlak’s flowgraphs were utilized as a base idea and knowledge container for prediction and decision making algorithms applied to experimental video surveillance system. The system is used for tracking people inside buildings in order to obtain information about their appearance and movement. The fields of view of the cameras did not overlap. Therefore, when an object was moving through unsupervised areas, prediction was needed...
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A Computationally Efficient Model for Predicting Successful Memory Encoding Using Machine-Learning-based EEG Channel Selection
PublicationComputational cost is an important consideration for memory encoding prediction models that use data from dozens of implanted electrodes. We propose a method to reduce computational expense by selecting a subset of all the electrodes to build the prediction model. The electrodes were selected based on their likelihood of measuring brain activity useful for predicting memory encoding better than chance (in terms of AUC). A logistic...
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MP3vec: A Reusable Machine-Constructed Feature Representation for Protein Sequences
Publication—Machine Learning (ML) methods have been used with varying degrees of success on protein prediction tasks, with two inherent limitations. First, prediction performance often depends upon the features extracted from the proteins. Second, experimental data may be insufficient to construct reliable ML models. Here we introduce MP3vec, a transferable representation for protein sequences that is designed to be used specifically for sequence-to-sequence...
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Integration of the sulfate reduction and anammox processes for enhancing sustainable nitrogen removal in granular sludge reactors
PublicationThe Anammox and Sulfate Reduction Ammonium Oxidation processes were compared in two granular sequencing batch reactors operated for 160 days under anammox conditions. It was hypothesized that increasing the concentration of SO42− may positively influence the rate of N removal under anaerobic conditions and it was tested whether SO42− reduction and anammox occur independently or are related to each other. The cooperation of N-S...
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Marcin Kulawiak dr hab. inż.
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Electrochemistry meets enzymes: Investigation of the biotransformation pathway of C-1311 based on electrochemical simulation in comparison to in vitro methods.
PublicationThe knowledge of the metabolic pathways and the biotransformation of new drugs is one of the major challenges in pharmaceutical research. It is crucial for elucidation of degradation routes of the new biologically active compounds, especially in the area of possible toxicity. Conventional in vitro drug metabolism studies are based on incubating drug candidate with e.g. hepatocytes or, most importantly, liver cell microsomes and...
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Oxylipin profiling for clinical research: Current status and future perspectives
PublicationOxylipins are potent lipid mediators with increasing interest in clinical research. They are usually measured in systemic circulation and can provide a wealth of information regarding key biological processes such as inflammation, vascular tone, or blood coagulation. Although procedures still require harmonization to generate comparable oxylipin datasets, performing comprehensive profiling of circulating oxylipins in large studies...
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Design, synthesis, and molecular docking of new 5-HT reuptake inhibitors based on modified 1,2-dihydrocyclopenta[b] indol-3(4H)-one scaffold
PublicationA new group of serotonin reuptake inhibitors containing 1,2-dihydrocyclopenta[b]indol-3(4H)-one scaffoldwas synthesized, starting from indole 5-((1H-indol-3-yl)(1,3-dioxane-4,6-diones as a key intermediates. Following three transformations including intramolecular cyclization and formation of imines, a series of new ligand for human serotonin transporter was obtained. The ability of these ligands to inhibit human TS3 serotonin transporter...
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Constrained aerodynamic shape optimization using neural networks and sequential sampling
PublicationAerodynamic shape optimization (ASO) involves computational fluid dynamics (CFD)-based search for an optimal aerodynamic shape such as airfoils and wings. Gradient-based optimization (GBO) with adjoints can be used efficiently to solve ASO problems with many design variables, but problems with many constraints can still be challenging. The recently created efficient global optimization algorithm with neural network (NN)-based prediction...
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Electrochemical simulation of metabolic reduction and conjugation reactions of unsymmetrical bisacridine antitumor agents, C-2028 and C-2053
PublicationElectrochemistry (EC) coupled with analysis techniques such as liquid chromatography (LC) and mass spectrometry (MS) has been developed as a powerful tool for drug metabolism simulation. The application of EC in metabolic studies is particularly favourable due to the low matrix contribution compared to in vitro or in vivo biological models. In this paper, the EC(/LC)/MS system was applied to simulate phase I metabolism of the representative...
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3D Computer Model of the Hip Joint Cartilage
PublicationThis paper presents 3D computer model of the hip joint cartilage in the ANSYS program. Model is made on the basis of anatomy and collected data on the material constants of bone and cartilage components. Analysis and comparison of biochemical model, viscoelastic and molecular mixed - aggregation serves to facilitate the creation of the next model of reality, which could be used in the design of joint prostheses. The correctness...