Search results for "Simulation"
showing 10 items of 5095 documents
QuBiLs-MAS method in early drug discovery and rational drug identification of antifungal agents
2015
The QuBiLs-MAS approach is used for the in silico modelling of the antifungal activity of organic molecules. To this effect, non-stochastic (NS) and simple-stochastic (SS) atom-based quadratic indices are used to codify chemical information for a comprehensive dataset of 2478 compounds having a great structural variability, with 1087 of them being antifungal agents, covering the broadest antifungal mechanisms of action known so far. The NS and SS index-based antifungal activity classification models obtained using linear discriminant analysis (LDA) yield correct classification percentages of 90.73% and 92.47%, respectively, for the training set. Additionally, these models are able to correc…
Recent advances in computational design of potent aromatase inhibitors: open-eye on endocrine-resistant breast cancers.
2019
Introduction: The vast majority of breast cancers (BC) are estrogen receptor positive (ER+). The most effective treatments to fight this BC type rely on estrogen deprivation therapy, by inhibiting the aromatase enzyme, which performs estrogen biosynthesis, or on blocking the estrogens signaling path via modulating/degrading the estrogen's specific nuclear receptor (estrogen receptor-?, ER?). While being effective at early disease stage, patients treated with aromatase inhibitors (AIs) may acquire resistance and often relapse after prolonged therapies. Areas covered: In this compendium, after an overview of the historical development of the AIs currently in clinical use, and of the computati…
Ursolic acid ameliorates stress and reactive oxygen species in C. elegans knockout mutants by the dopamine Dop1 and Dop3 receptors.
2020
Abstract Background Depression and stress-related disorders are leading causes of death worldwide. Standard treatments elevating serotonin or noradrenaline levels are not sufficiently effective and cause adverse side effects. A connection between dopamine pathways and stress-related disorders has been suggested. Compounds derived from herbal medicine could be a promising alternative. We examined the neuroprotective effects of ursolic acid (UA) by focusing on dopamine signalling. Methods Trolox equivalent capacity assay was used to determine the antioxidant activities of UA in vitro. C. elegans N2 wildtype and dopamine receptor-knockout mutants (dop-1-deficient RB665 and dop-3-deficient LX70…
The triterpenoid ursolic acid ameliorates stress in Caenorhabditis elegans by affecting the depression-associated genes skn-1 and prdx2.
2021
Abstract Introduction Depression is one of the leading causes of death worldwide. Lower antioxidant concentrations and increased oxidative stress levels contribute to the development of depression. Effective and tolerable medications are urgently needed. Nrf2 and PRDX2 are promising targets in the treatment of oxidative stress and, therefore, promising for the development of novel antidepressants. Ursolic acid (UA), a natural triterpenoid found in various plants is known to exert neuroprotective and antioxidant effects. Skn-1 (which corresponds to human Nrf2) and prdx2 deficient mutants of the nematode Caenorhabditis elegans are suitable models to study the effect of UA on these targets. Ad…
A Tool for Predicting the Dynamic Response of Biotrickling Filters for VOC Removal
2016
This article presents the development of a MATLAB® computer program to simulate the performance of biotrickling filters. Since these filters behave differently during spraying and nonspraying cycles, the presented simulation tool is built on top of a mathematical description of each situation. The resulting variable-structure model is then used as the basis for simulation experiments. The model presented herein represents the first attempt to take into account the variable spraying pattern usually found in industrial installations. Overall, the software is flexible and easy to use, allowing the user to specify the emission concentration pattern, the gas concentration pattern, as well as the…
Computer Modeling for the Prediction of Thoracic Aortic Stent Graft Collapse
2011
OBJECTIVE: To assess the biomechanical implications of excessive stent protrusion into the aortic arch in relation to thoracic aortic stent graft (TASG) collapse by simulating the structural load and quantifying the fluid dynamics on the TASG wall protrusion extended into a model arch. METHODS: One-way coupled fluid-solid interaction analyses were performed to investigate the flow-induced hemodynamic and structural loads exerted on the proximal protrusion of the TASG and aortic wall reconstructed from a patient who underwent traumatic thoracic aortic injury repair. Mechanical properties of a Gore TAG thoracic endoprosthesis (W. L. Gore and Assoc, Flagstaff, Ariz) were assessed via experimen…
Comparison of hemodynamic and structural indices of ascending thoracic aortic aneurysm as predicted by 2-way FSI, CFD rigid wall simulation and patie…
2018
Patient-specific computational modeling is increasingly being used to predict structural and hemodynamic parameters, especially when current clinical tools are not accessible. Indeed, pathophysiology of ascending thoracic aortic aneurysm (ATAA) has been simulated to quantify the risk of complications by novel prognostic parameters and thus to improve the clinical decision-making process related to the intervention of ATAAs. In this study, the relevance of aneurysmal wall elasticity in determining parameters of clinical importance, such as the wall shear stress (WSS), is discussed together with the significance of applying realistic boundary conditions to consider the aortic stretch and twis…
Modified nonsink equation for permeability estimation in cell monolayers: comparison with standard methods.
2014
Cell culture permeability experiments are valuable tools in drug development and candidate selection, but the monolayer preparation protocols and the calculations procedures can affect the permeability estimation. Hence, standardization and method suitability demonstration are necessary steps for using permeability data for regulatory and in vivo prediction purposes. Much attention is usually paid to experimental procedure validation and less to the mathematical analysis of the results although the standard equations used imply several assumptions that many times do not hold. The aim of this study was to use a simulation strategy to explore the performance of a new proposed modified nonsink…
Ejection and collision orbits of the spatial restricted three-body problem
1985
We begin by describing the global flow of the spatial two body rotating problem, μ=0. The remainder of the work is devoted to study the ejection and collision orbits when μ>-0. We make use of the ‘blow up’ techniques to show that for any fixed value of the Jacobian constant the set of these orbits is diffeomorphic to S2×R. Also we find some particular collision-ejection orbits.
Fixed point theorems on ordered metric spaces and applications to nonlinear elastic beam equations
2012
In this paper, we establish certain fixed point theorems in metric spaces with a partial ordering. Presented theorems extend and generalize several existing results in the literature. As application, we use the fixed point theorems obtained in this paper to study existence and uniqueness of solutions for fourth-order two-point boundary value problems for elastic beam equations.