Search results for "analytical"

LipidMS: An R Package for Lipid Annotation in Untargeted Liquid Chromatography-Data Independent Acquisition-Mass Spectrometry Lipidomics.

2018

High resolution LC-MS untargeted lipidomics using data independent acquisition (DIA) has the potential to increase lipidome coverage, as it enables the continuous and unbiased acquisition of all eluting ions. However, the loss of the link between the precursor and the product ions combined with the high dimensionality of DIA data sets hinder accurate feature annotation. Here, we present LipidMS, an R package aimed to confidently identify lipid species in untargeted LC-DIA-MS. To this end, LipidMS combines a coelution score, which links precursor and fragment ions with fragmentation and intensity rules. Depending on the MS evidence reached by the identification function survey, LipidMS provi…

Fourier transform infrared analysis of commercial formulations for Varroa treatment

2017

A comparative study has been carried out between univariate and multivariate calibration strategies for the simultaneous determination of camphor, thymol, menthol and eucalyptol in commercial formulations used for Varroa treatment. Absorbance peak heights of the transmission mid-infrared (MIR) spectra of individual monoterpenes, prepared in dichloromethane, were measured at 1737, 1151, 1022 and 980 cm−1 (corrected with a base-line at 1933 cm−1) for camphor, thymol, menthol and eucalyptol, respectively. Data were processed using the proportional equations approach in univariate mode. For multivariate calibration, partial least squares (PLS) regression based on a classical 42 design for stand…

Anti-Inflammatory Activity of Citrus bergamia Derivatives: Where Do We Stand?

2016

Inflammatory diseases affect a large portion of the worldwide population, and chronic inflammation is a major risk factor for several dangerous pathologies. To limit the side effects of both synthetic and biological anti-inflammatory drugs, the use of herbal medicines, nutraceuticals and food supplements has increased tremendously as alternative and/or complementary medicine to treat several pathologies, including inflammation. During the last decades, the biological properties of Citrus bergamia (bergamot) derivatives have obtained important scientific achievements, and it has been suggested their use in a context of a multitarget pharmacological strategy. Here, we present an overview of t…

Stabilization and detection of hydrophylloquinone as di-O-methyl derivative

2016

Phylloquinone is a redox active naphthoquinone involved in electron transport in plants. The function of this reduced form remains unclear due to its instability, which has precluded detection. Herein, a simple method that permits the stabilization of the reduced form of phylloquinone by di-O-methylation and HPLC detection is described. Fil: Sussmann, Rodrigo A. C.. Universidade de Sao Paulo; Brasil Fil: de Moraes, Marcilio M.. Universidade de Sao Paulo; Brasil Fil: Cebrián Torrejón, Gerardo. Universidad de Valencia; España. Universidade de Sao Paulo; Brasil Fil: Porta, Exequiel Oscar Jesús. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - …

All-atom simulations to studying metallodrugs/target interactions.

2021

Abstract Metallodrugs are extensively used to treat and diagnose distinct disease types. The unique physical–chemical properties of metal ions offer tantalizing opportunities to tailor effective scaffolds for selectively targeting specific biomolecules. Modern experimental techniques have collected a large body of structural data concerning the interactions of metallodrugs with their biomolecular targets, although being unable to exhaustively assess the molecular basis of their mechanism of action. In this scenario, the complementary use of accurate computational methods allows uncovering the minutiae of metallodrugs/targets interactions and their underlying mechanism of action at an atomic…

2018

The rapidly increasing interest in fitness related sports over the past few years has been accompanied by a booming industry of nutritional supplements. Many of these substances have unproven benefits and are even potentially harmful to the user. The aim of this study was to determine the prevalence and reasons for nutritional supplement (NS) use among fitness studio visitors in Mainz (Germany), emphasizing new multi-ingredient based supplements such as pre workout boosters (PWBs). Some of the PWBs contain stimulants such as DMAA, N,α-DEPEA, DMAE and DMBA with so far unknown risks, harms and benefits. Four-Hundred and Ninety Two participants in 13 fitness studios completed a questionnaire o…

Genetic association study of childhood aggression across raters, instruments, and age

2021

AbstractChildhood aggressive behavior (AGG) has a substantial heritability of around 50%. Here we present a genome-wide association meta-analysis (GWAMA) of childhood AGG, in which all phenotype measures across childhood ages from multiple assessors were included. We analyzed phenotype assessments for a total of 328 935 observations from 87 485 children aged between 1.5 and 18 years, while accounting for sample overlap. We also meta-analyzed within subsets of the data, i.e., within rater, instrument and age. SNP-heritability for the overall meta-analysis (AGGoverall) was 3.31% (SE = 0.0038). We found no genome-wide significant SNPs for AGGoverall. The gene-based analysis returned three sign…

A lipidomic cell-based assay for studying drug-induced phospholipidosis and steatosis

2017

Phospholipidosis and steatosis are two toxic effects, which course with overaccumulation of different classes of lipids in the liver. MS-based lipidomics has become a powerful tool for the comprehensive determination of lipids. LC-MS lipid profiling of HepG2 cells is proposed as an in vitro assay to study and anticipate phospholipidosis and steatosis. Cells with and without pre-incubation with a mixture of free fatty acids (FFA) (i.e., oleic and palmitic) were exposed to a set of well-known steatogenic and phospholipidogenic compounds. The use of FFA pre-loading accelerated the accumulation of phospholipids thus leading to a better discrimination of phospholipidosis, and magnified the lipid…

A Pharmacological Update of Ellagic Acid.

2018

Este artículo se encuentra disponible en la página web de la revista en la siguiente URL: https://www.thieme-connect.com/products/ejournals/pdf/10.1055/a-0633-9492.pdf This is a pre-print of an article published in Ríos, JL., Giner, RM., Marín, M. and Recio, MC. (2018). A pharmacological update of ellagic acid. Planta Medica, vol. 84, n. 15, pp. 1068-1093. The final authenticated version is available online at: https://doi.org/10.1055/a-0633-9492 Este es el pre-print del siguiente artículo Ríos, JL., Giner, RM., Marín, M. and Recio, MC. (2018). A pharmacological update of ellagic acid. Planta Medica, vol. 84, n. 15, pp. 1068-1093 que se ha publicado de forma definitiva en https://doi.org/10…

ESI-MS2and Anti-inflammatory Studies of Cyclopropanic Triterpenes. UPLC-ESI-MS and MS2Search of Related Metabolites fromDonella ubanguiensis

2016

Introduction Triterpenes are one of the largest secondary metabolites groups spread in the plant kingdom with various skeletons. These metabolites have showed various bioactivities including anti-inflammatory activity. Objective The study aims to explore the mass spectrometry fragmentation of donellanic acids A-C (DA A–C), three compounds identified from Donella ubanguiensis; in addition, the fragmentation behaviour of these metabolites will serve as a fingerprint to search and characterise triterpenes congeners in fruits, bark and wood crude extracts of D. ubanguiensis. This work was prompted by the anti-inflammatory activity on leukocyte migration, exudate concentrations and myeloperoxida…