Search results for "COMPUTATION"
showing 10 items of 7362 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…
Current perspectives in cell-based approaches towards the definition of the antioxidant activity in food
2021
Abstract Background Foods are natural sources of antioxidant compounds, that are known for their role in preventing many human diseases. Although several methods to assess the antioxidant activity/capacity of foods and their bioactive components have been developed, a simple universal method has not been proposed. Since both in vitro and in vivo assays have limitations, cell-based assays are gaining plenty of attention as a more suitable middle ground between in vitro chemical assays and in vivo studies. Scope and approach This review highlights the need for a transition to more biologically relevant cellular assays, and explores the latest developments and applications in the field. Lastly…
Theoretical Determination of the pK a Values of Betalamic Acid Related to the Free Radical Scavenger Capacity: Comparison Between Empirical and Quant…
2015
Health benefits of dietary phytochemicals have been suggested in recent years. Among 1000s of different compounds, Betalains, which occur in vegetables of the Cariophyllalae order (cactus pear fruits and red beet), have been considered because of reducing power and potential to affect redox-modulated cellular processes. The antioxidant power of Betalains is strictly due to the dissociation rate of the acid moieties present in all the molecules of this family of phytochemicals. Experimentally, only the pK a values of betanin were determined. Recently, it was evidenced it was evidenced as the acid dissociation, at different environmental pHs, affects on its electron-donating capacity, and fur…
Salmon (Salmo salar) side streams as a bioresource to obtain potential antioxidant peptides after applying pressurized liquid extraction (PLE)
2021
The pressurized liquid extraction (PLE) technique was used to obtain protein extracts with antioxidant capacity from salmon muscle remains, heads, viscera, skin, and tailfins. A protein recovery percentage ≈28% was obtained for all samples except for viscera, which was ≈92%. These values represented an increase of 1.5–4.8-fold compared to stirring extraction (control). Different SDS-PAGE profiles in control and PLE extracts revealed that extraction conditions affected the protein molecular weight distribution of the obtained extracts. Both TEAC (Trolox equivalent antioxidant capacity) and ORAC (oxygen radical antioxidant capacity) assays showed an outstanding antioxidant activity for viscer…
Design of new DNA-interactive agents by molecular docking and QSPR approach
2010
The design of new series of pyrrolo-pyrimidine derivatives, further annelated with a third heterocycle of different size, which also present several chain shape moieties of variable length and with different physico-chemical character, is reported. In this contribution we showed that the combination of docking-based and QSPR-based methods could lead to good models for ligand-DNA interaction prediction. By means of these computational approaches on 360 proposed inhibitors, we were able to select the most promising candidates as DNA-interactive drugs potentially endowed with antitumor activity.
COMPUTATIONAL FLUID DYNAMICS OF TYPE B AORTIC DISSECTION
2014
Type B aortic dissection (AoD) is a disease connected to high blood load on the aortic wall and to a reduced aortic wall resistance. Nowadays, prognosis on type B AoD results to be particularly difficult with an high incidence of patients treated with medical therapy which manifest complication connected with dissection and which should have been treated with surgical repair immediately. This work aims to study those haemodynamical and morphological proprieties of dissected aorta, which can influence the progression or stability of type B AoD. Computational fluid-dynamic analyses were performed on twenty-five patients with type B AoD, whose nine presented an aneurysm evolution and sixteen p…
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…
In Silico Shear and Intramural Stresses are Linked to Aortic Valve Morphology in Dilated Ascending Aorta
2017
Objective/Background: The development of ascending aortic dilatation in patients with bicuspid aortic valve (BAV) is highly variable, and this makes surgical decision strategies particularly challenging. The purpose of this study was to identify new predictors, other than the well established aortic size, that may help to stratify the risk of aortic dilatation in BAV patients.Methods: Using fluid-structure interaction analysis, both haemodynamic and structural parameters exerted on the ascending aortic wall of patients with either BAV ( n = 21) or tricuspid aortic valve (TAV; n = 13) with comparable age and aortic diameter (42.7 +/- 5.3 mm for BAV and 45.4 +/- 10.0 mm for TAV) were compared…
Statistical shape analysis of ascending thoracic aortic aneurysm: Correlation between shape and biomechanical descriptors
2020
An ascending thoracic aortic aneurysm (ATAA) is a heterogeneous disease showing different patterns of aortic dilatation and valve morphologies, each with distinct clinical course. This study aimed to explore the aortic morphology and the associations between shape and function in a population of ATAA, while further assessing novel risk models of aortic surgery not based on aortic size. Shape variability of n = 106 patients with ATAA and different valve morphologies (i.e., bicuspid versus tricuspid aortic valve) was estimated by statistical shape analysis (SSA) to compute a mean aortic shape and its deformation. Once the computational atlas was built, principal component analysis (PCA) allow…
Comparison and multiresolution analysis of irregular meshes with appearance attributes
2004
We present in this dissertation a method to compare and to analyse irregular meshes with appearance attributes. First, we propose a mesh comparison method using a new attribute deviation metric. Considered meshes contain geometric and appearance attributes (e.g. color, texture,temperature). The proposed deviation assessment allows the computation of local attribute differences between two meshes. We present an application of this method to mesh simplification algorithm quality assessment.Then we propose two multiresolution analysis schemes for irregular meshes with appearance attributes. First, a mesh is decomposed in a discret number of levels of detail. We introduce a surface geometry rel…