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Quantum chemical modelling, molecular docking, synthesis and experimental anti-microbial activity of 1,4-diazepan linked piperidine derivative
BackgroundIn this work, we represent synthesis, in silico analysis and biological activity of 1,4 diazepine linked piperidine derivatives (6a–6o)....
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Novel phloretin-based combinations targeting glucose metabolism in hepatocellular carcinoma through GLUT2/PEPCK axis of action: in silico molecular modelling and in vivo studies
Hepatocellular carcinoma (HCC) is commonly associated with disturbances in glucose metabolism and enhanced glycolysis. However, a controversial role...
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Challenges in Pharmacokinetic Modelling of [18F]fluoro-PEG-folate PET/CT Imaging in Epithelial Ovarian Cancer Patients
PurposeTo describe the pharmacokinetic properties of the [ 18 F]fluoro-polyethylene glycol(PEG)-folate radiotracer in PET/CT imaging of patients with...
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Physiologically Based Modelling Framework for Prediction of Pulmonary Pharmacokinetics of Antimicrobial Target Site Concentrations
Background and ObjectivesPrediction of antimicrobial target-site pharmacokinetics is of relevance to optimize treatment with antimicrobial agents. A...
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Strategies for modelling endometrial diseases
Each month during a woman’s reproductive years, the endometrium undergoes vast changes to prepare for a potential pregnancy. Diseases of the...
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Exposure modelling in Europe: how to pave the road for the future as part of the European Exposure Science Strategy 2020–2030
Exposure models are essential in almost all relevant contexts for exposure science. To address the numerous challenges and gaps that exist, exposure...
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Clinical benefit and cost-effectiveness analysis of liquid biopsy application in patients with advanced non-small cell lung cancer (NSCLC): a modelling approach
PurposeTargeted therapies are effective therapeutic approaches in advanced stages of NSCLC and require precise molecular profiling to identify...
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Computational modelling studies of some 1,3-thiazine derivatives as anti-influenza inhibitors targeting H1N1 neuraminidase via 2D-QSAR, 3D-QSAR, molecular docking, and ADMET predictions
BackgroundInfluenza virus disease remains one of the most contagious diseases that aided the deaths of many patients, especially in this COVID-19...
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Modelling human lower urinary tract malformations in zebrafish
Advances in molecular biology are improving our understanding of the genetic causes underlying human congenital lower urinary tract (i.e., bladder...
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Cost-effectiveness of TB diagnostic technologies in Ethiopia: a modelling study
BackgroundTuberculosis (TB) is a major threat to public health, particularly in countries where the disease is highly prevalent, such as Ethiopia....
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How is Value Defined in Molecular Testing in Cancer? A Sco** Review
ObjectiveTo identify how value is defined in studies that focus on the value of molecular testing in cancer and the extent to which broadening the...
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Molecular tumour boards — current and future considerations for precision oncology
Over the past 15 years, rapid progress has been made in developmental therapeutics, especially regarding the use of matched targeted therapies...
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Bioinformatics in urology — molecular characterization of pathophysiology and response to treatment
The application of bioinformatics has revolutionized the practice of medicine in the past 20 years. From early studies that uncovered subtypes of...
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Inhibition of DDX3 and COX-2 by forskolin and evaluation of anti-proliferative, pro-apoptotic effects on cervical cancer cells: molecular modelling and in vitro approaches
Several studies have reported up-regulation of both cyclooxygenase-2 (COX-2) and DEAD-box RNA helicase3 (DDX3) and have validated their oncogenic...
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Sensing and Imaging Molecular Oxygen in Mammals with Spin Lattice Relaxation Electron Paramagnetic Resonance
Molecular oxygen and its thermodynamic transformation drive nearly all life processes. Quantitative measurement and imaging of oxygen in living...
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Modelling metabolic diseases and drug response using stem cells and organoids
Metabolic diseases, including obesity, diabetes mellitus and cardiovascular disease, are a major threat to health in the modern world, but efforts to...
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Prognostic modelling of colorectal cancer based on oxidative stress-related genes
BackgroundColon cancer is one of the most prevalent cancers of the digestive tract. There is mounting evidence that genes associated with oxidative...
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Primary aldosteronism: molecular medicine meets public health
Primary aldosteronism is the most common single cause of hypertension and is potentially curable when only one adrenal gland is the culprit. The...
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hiPSCs for predictive modelling of neurodegenerative diseases: dreaming the possible
Human induced pluripotent stem cells (hiPSCs) were first generated in 2007, but the full translational potential of this valuable tool has yet to be...
