Search results for "indices"
showing 10 items of 149 documents
Dry selection and wet evaluation for the rational discovery of new anthelmintics
2017
Helminths infections remain a major problem in medical and public health. In this report, atom-based 2D bilinear indices, a TOMOCOMD-CARDD (QuBiLs-MAS module) molecular descriptor family and linear discriminant analysis (LDA) were used to find models that differentiate among anthelmintic and non-anthelmintic compounds. Two classification models obtained by using non-stochastic and stochastic 2D bilinear indices, classified correctly 86.64% and 84.66%, respectively, in the training set. Equation 1(2) correctly classified 141(135) out of 165 [85.45%(81.82%)] compounds in external validation set. Another LDA models were performed in order to get the most likely mechanism of action of anthelmin…
Fishing anti-inflammatories from known drugs: In silico repurposing, design, synthesis and biological evaluation of bisacodyl analogues
2017
Herein is described in silico repositioning, design, synthesis, biological evaluation and structure-activity relationship (SAR) of an original class of anti-inflammatory agents based on a polyaromatic pharmacophore structurally related to bisacodyl (BSL) drug used in therapeutic as laxative. We describe the potential of TOMOCOMD-CARDD methods to find out new anti-inflammatory drug-like agents from a diverse series of compounds using the total and local atom based bilinear indices as molecular descriptors. The models obtained were validated by biological studies, identifying BSL as the first anti-inflammatory lead-like using in silico repurposing from commercially available drugs. Several bi…
Chemical Transfers Occurring Through Oenococcus oeni Biofilm in Different Enological Conditions
2019
International audience; Chardonnay wine malolactic fermentations were carried out to evaluate the chemical transfers occurring at the wood/wine interface in the presence of two different bacterial lifestyles. To do this, Oenococcus oeni was inoculated into must and wine in its planktonic and biofilm lifestyles, whether adhering or not to oak chips, leading to three distinct enological conditions: (i) post-alcoholic fermentation inoculation in wine in the absence of oak chips, (ii) post-alcoholic fermentation inoculation in wine in the presence of oak chips, and (iii) co-inoculation of both Saccharomyces cerevisiae and O. oeni directly in Chardonnay musts in the presence of oak chips. Classi…
Red Blood Cell Distribution Width, Vascular Aging Biomarkers, and Endothelial Progenitor Cells for Predicting Vascular Aging and Diagnosing/Prognosin…
2018
The emerging evidence emphasizes Red blood cell distribution width (RDW) as optimal prognostic biomarker for cardiovascular diseases. However, several clinical biases impede its clinical application. Recent recommendations suggest combining RDW with other biomarkers. Accordingly, we propose evaluating the well-recognized biomarkers of vascular aging (i.e., the leukocyte telomere length and telomerase activity, and reduced levels of endothelial progenitor cells [EPCs]) with RDW, for predicting the risk for vascular aging and onset and prognosis of age-related degenerative arterial diseases, such as sporadic ascending aorta aneurysm (AAA), characterized to have an increased incidence in old p…
Diagnostic and Prognostic Relevance of Red Blood Cell Distribution Width for Vascular Aging and Cardiovascular Diseases.
2019
Evidence suggests association of red blood cell distribution width (RDW) with cardiovascular diseases (CVDs). On the contrary, we underline that the sole RDW values cannot represent a valid CVD biomarker. High RDW values are expression of biological effects of a lot of both endogenous and exogenous factors (i.e., age, sex, genetic background, inflammation, hormones, drugs, diet, exercise, hematological analyzers, and ranges of values), modulating the biology and physiology of erythrocytes. Thus, the singular monitoring of RDW cannot be used to predict cardiovascular disorders. Accordingly, we have reviewed the evidence for potential relationship of RDW values with alterations in the cardiov…
QuBiLS-MAS, open source multi-platform software for atom- and bond-based topological (2D) and chiral (2.5D) algebraic molecular descriptors computati…
2017
Background In previous reports, Marrero-Ponce et al. proposed algebraic formalisms for characterizing topological (2D) and chiral (2.5D) molecular features through atom- and bond-based ToMoCoMD-CARDD (acronym for Topological Molecular Computational Design-Computer Aided Rational Drug Design) molecular descriptors. These MDs codify molecular information based on the bilinear, quadratic and linear algebraic forms and the graph-theoretical electronic-density and edge-adjacency matrices in order to consider atom- and bond-based relations, respectively. These MDs have been successfully applied in the screening of chemical compounds of different therapeutic applications ranging from antimalarials…
Effect of Propolis mouthwash on plaque and gingival indices over fixed orthodontic patients
2019
Background In patients with fixed orthodontics, the presence of orthodontic appliances causes dental plaque accumulation and hygiene problems. The purpose of this study was to evaluate the effect of Propolis and chlorhexidine mouthwashes on plaque and gingival indices in patients who are undergoing orthodontic treatment. Material and Methods In this triple blind study, in total, 37 patients aged from 15 to 35 years those who have been undergoing fixed orthodontic treatment were studied. After that, one of the mouthwashes that containing either Propolis or Chlorhexidine was randomly prescribed to patients. The patients were asked to use mouthwashes twice a day after brushing their teeth for …
Comparison between SMOS Vegetation Optical Depth products and MODIS vegetation indices over crop zones of the USA
2014
The Soil Moisture and Ocean Salinity (SMOS) mission provides multi-angular, dual-polarised brightness temperatures at 1.4 GHz, from which global soil moisture and vegetation optical depth (tau) products are retrieved. This paper presents a study of SMOS' tau product in 2010 and 2011 for crop zones of the USA. Retrieved tau values for 504 crop nodes were compared to optical/IR vegetation indices from the MODES (Moderate Resolution Imaging Spectroradiometer) satellite sensor, including the Normalised Difference Vegetation Index (NDVI), Enhanced Vegetation Index (EVE), Leaf Area Index (LAI), and a Normalised Difference Water Index (NOW!) product. tau values were observed to increase during the…
Automatic crack detection results using a novel device for survey and analysis of road pavement condition
2019
To accurately schedule maintenance operations, it is crucial to monitor the pavement state and, thus, evaluate the structural and functional indices during its entire service life. In particular, surface conditions (cracks, potholes, patches, rutting, etc.) must be properly checked – especially in terms of detection, identification, and classification of distresses – for avoiding reaching dangerous values for users (overpassing safety thresholds). However, monitoring and survey activities can be so costly (not only in economic terms, but further considering the execution time) to discourage their execution, with evident drawbacks for a proper maintenance management and the related intervent…
Predictors of insulin resistance in patients with obesity: a pilot study.
2012
We compared adipokines and inflammatory markers in obese insulin-sensitive (group A, n = 16) and insulin-resistant (group B, n = 48) patients divided according to homeostasis model assessment of insulin resistance (HOMA-IR). Serum levels of adiponectin, leptin, resistin, high-sensitivity C-reactive protein, interleukin 6, and tumor necrosis factor α were measured. Weight, height, waist (WC) and hip circumferences, waist to hip ratio , weight to height ratio, visceral adiposity index (VAI), and body adiposity index (BAI) were measured. The WC and VAI were significantly higher in group B (113.9 ± 11.1 vs 105.3 ± 9.8cm; P < .01 and 2.3 ± 1.1 vs 1.6 ± 0.9; P < .05, respectively), while s…