Investigation of antibacterial mode of action of ω-aminoalkoxylxanthones by NMR-based metabolomics and molecular docking.

Introduction: The knowledge of the mode of action of an antimicrobial is essential for drug development and helps to fight against bacterial resistance. Thus, it is crucial to use analytical techniques to study the mechanism of action of substances that have potential to act as antibacterial agents OBJECTIVE: To use NMR-based metabolomics combined with chemometrics and molecular docking to identify the metabolic responses of Staphylococcus aureus following exposure to commercial antibiotics and some synthesized ω-aminoalkoxylxanthones.

Methods: Intracellular metabolites of S.

Linseed, Baru, and Coconut Oils: NMR-Based Metabolomics, Leukocyte Infiltration Potential In Vivo, and Their Oil Characterization. Are There Still Controversies?

Different fatty acid proportions produce potential inflammatory and metabolic changes in organisms. However, the evidence for how each fatty acid mediates the metabolic pathway, and its lipid stability remains controversial. To resolve this controversy, the present study investigated the metabolic effects of cold-pressed linseed (LG), coconut (CG), and baru (BG) oils in comparison to those of soybean oil (SG) in mice, in terms of their oil characterization and stability.

NMR-based foodomics of common tubers and roots.

Common roots and tubers such as arracacha, Asterix potato, cassava, potato, sweet potato, taro, and yam are consumed by millions of people. These foods are an integral part of the diet in developing countries and are nutritionally important as energy reserves due to their carbohydrate content. Although many studies have been performed on these foods, comparative chemical profiles have been still poorly evaluated.

NMR-based metabolomics of dried berries in comparison with dietary supplements.

Consumption of dried berries is increasing worldwide due to their health benefits. This popularity has introduced berry-based supplements as an easier way to take in berry nutrients. The chemical composition of six dried berries (blueberry, cranberry, goji berry, golden berry, maqui berry, and raspberry) were compared to their berry-based supplements by metabolomics using nuclear magnetic resonance spectroscopy (NMR).

Vegetable oils: Are they true? A point of view from ATR-FTIR, H NMR, and regiospecific analysis by C NMR.

Problems related to oil authenticity make it difficult to obtain the benefits associated with each type of vegetable oil. Fraudulent practices have been revealed by several targeted and nontargeted methods. In this paper, spectroscopic techniques (FT-IR, H NMR, and C NMR) were applied to determine the chemical profiles of 23 Brazilian commercial vegetable oils obtained from five different high-value aggregated matrices (andiroba, babassu, baru, castor, and sweet almond oils) and investigate their adulteration, by comparison with the corresponding reference samples.

Dietary fiber chemical structures and physicochemical properties of edible Pouteria glomerata fruits, native from Brazilian Pantanal.

Pouteria glomerata is a native species from the Brazilian Pantanal, whose fruit is edible and still underexploited. The objective of this study was to carried out the chemical, nutritional and antioxidant properties of this tropical fruit, as well as to isolate e characterize the chemical strucutre of their dietary fibers. DPPH and ORAC methods were used to determine the antioxidant capacity.

Sodium quantitation in soft drinks: A rapid methodology by qNMR.

High sodium dietary intake has a positive association with an increase in blood pressure and can be correlated with risk factors of disease. Considering that the World Health Organization recommends a sodium intake lower than 2 g day for adults, the hidden sodium content in processed foods is an important factor that compromises the assessment of a healthy diet. Accordingly, the present paper aimed to quantitate the sodium content of conventional soft drinks and their diet versions using nuclear magnetic resonance spectroscopy as a quantitative analytical technique ( Na qNMR).

Metabolic response of soybean plants to Sclerotinia sclerotiorum infection.

White mold is a disease caused by the fungus Sclerotinia sclerotiorum, a highly destructive necrotrophic pathogen that infects soybean crops, among others. Usually, the infection triggers the plant defense system to minimize the damages. However, the effects of the infection on soybean plant metabolism are still unclear.

NMR-based and chemometric approaches applicable to adulteration studies for assessment of the botanical origin of edible oils.

The health benefits of edible oils, especially promoted by ω3 and ω9 fatty acids, have been associated with their botanical origin. In order to investigate fatty acid profiles, we assessed Brazil nut, chia, linseed, sesame (toasted and raw), and soybean oils by H nuclear magnetic resonance (H NMR) and chemometrics. PCA plots revealed important relationships between chemical composition and botanical origin for reference and commercial samples.

Metabolic Study of Dioecy in Mauritia flexuosa: NMR-based and Chemometric Approaches.

Introduction: Mauritia flexuosa is a dioecious species native to the Amazon, and the gender identification can currently be determined through the differentiation between female and male flowers in the first flowering.

Objectives: To identify variations in the metabolome profiles of pooled and individual samples of leaves from female and male plants of M. flexuosa in reproductive phase, and the plant in its vegetative phase, using two extraction systems.

NMR-based approach reveals seasonal metabolic changes in mate (Ilex paraguariensis A. St.-Hil.).

Ilex paraguariensis (mate) is a species native to South America and is widely consumed in countries such Argentina, Uruguay, Paraguay, and Brazil. Mate consumption is associated with several phytotherapeutic functions, in addition to its cultural and regional importance. However, the harvest period can affect the properties of the mate, due to variations in the constituent proportions, as a consequence of seasonal changes.

Ethanol determination in frozen fruit pulps: an application of quantitative nuclear magnetic resonance.

This study reports the chemical composition of five types of industrial frozen fruit pulps (acerola, cashew, grape, passion fruit and pineapple fruit pulps) and compares them with homemade pulps at two different stages of ripening. The fruit pulps were characterized by analyzing their metabolic profiles and determining their ethanol content using quantitative Nuclear Magnetic Resonance (qNMR). In addition, principal component analysis (PCA) was applied to extract more information from the NMR data.

NMR-Based Metabolomic Analysis of Huanglongbing-Asymptomatic and -Symptomatic Citrus Trees.

Huanglongbing (HLB) is one of the most severe diseases that affects citrus trees worldwide and is associated with the yet uncultured bacteria Candidatus Liberibacter spp. To assess the metabolomic differences between HLB-asymptomatic and -symptomatic tissues, extracts from leaf and root samples taken from a uniform 6-year-old commercial orchard of Valencia trees were subjected to nuclear magnetic resonance (NMR) and chemometrics. The results show that the symptomatic trees had higher sucrose content in their leaves and no variation in their roots.

Polycyclic aromatic hydrocarbon concentrations in gas and particle phases and source determination in atmospheric samples from a semiurban area of Dourados, Brazil.

A headspace solid-phase microextraction (HS-SPME) procedure that employs a PDMS/DVB fiber was developed for the analysis of gas-phase polycyclic aromatic hydrocarbons (PAHs) collected in polyurethane foam (PUF) by gas chromatography (GC) mass spectrometry. The method exhibited good linearity (R (2) > 0.99) and repeatability (4.

Cytotoxic evaluation of phenolic compounds from lichens against melanoma cells.

Atranorin, lichexanthone, and the (+)-usnic, diffractaic, divaricatic, perlatolic, psoromic, protocetraric, and norstictic acids isolated from the lichens Parmotrema dilatatum (VAIN.) HALE, Usnea subcavata MOTYKA, Usnea sp., Ramalina sp.

Increment of antimycobaterial activity on lichexanthone derivatives.

A new dihydropyranexanthone derived from the natural xanthone lichexanthone (1) was synthesised and, together with other 18 derivatives including ω-bromo and ω-aminoalkoxylxanthones (containing methyl, ethyl, propyl, tertbutylamino and piperidinyl moieties), were tested against Mycobacterium tuberculosis. Nine ω-aminoalkoxylxanthones showed good antimycobacterial activity, and their in vitro cytotoxicity was determined using VERO cells in order to calculate the selectivity index (SI). One of these nitrogenated xanthone derivatives showed very promising results, with MIC of 2.