Metabolomics and anti-inflammatory activity of Commiphora madagascariensis jacq. leaves extract using in vitro and in vivo models.

C. madagascariensis, an unexplored species of Burseraceae is used by local population for the management of inflammation and throat pain. The disease alleviation by this plant could be due to the presence of rich repository of active compounds with various pharmacological importances.

Unraveling Compositional Study, Chemometric Analysis, and Cell-Based Antioxidant Potential of Selective High Nutraceutical Value Amaranth Cultivars Using a GC-MS and NMR-Based Metabolomics Approach.

(family Amaranthaceae) is a potentially nutritious pseudocereal also known as a functional food owing to its high nutritional quality grains especially rich in essential amino acids. Emerging study, however, unambiguously indicates that apart from essential nutrients like protein, other phytochemicals present in amaranth seeds provide excellent health benefits. Squalene is one such phytonutrient found in seeds, which is also its largest vegetal source.

Slice selective absorption-mode J-resolved NMR spectroscopy.

Limited chemical shift dispersion and broad multiplet patterns limit resolution in H NMR spectra. J-Resolved spectroscopy overcomes this problem to a great extent. However, the phase-twist line shape in J-Resolved spectroscopy allows only the magnitude mode of the experiment to be practical, which degrades resolution.

Accelerated C detection by concentrating the NMR sample in a biphasic solvent system.

CDCl is the most frequently used solvent for the NMR investigation of organic compounds. Busy chemistry labs need to investigate hundreds of compounds daily. While H NMR investigation takes a couple of minutes, recording C NMR spectra necessitates hours of signal averaging due to the low abundance and low sensitivity of C nuclei.

Malignancy prediction among tissues from Oral SCC patients including neck invasions: a H HRMAS NMR based metabolomic study.

Introduction: Oral cancer is a sixth commonly occurring cancer globally. The use of tobacco and alcohol consumption are being considered as the major risk factors for oral cancer. The metabolic profiling of tissue specimens for developing carcinogenic perturbations will allow better prognosis.

Pure shift HMQC: Resolution and sensitivity enhancement by bilinear rotation decoupling in the indirect and direct dimensions.

The heteronuclear multiple-quantum coherence in the indirect dimension of the two-dimensional HMQC experiment evolves under the passive H-H J-couplings leading to multiplet structures in the F dimension. Besides, H-H J-multiplets appear in the direct dimension as well. Thus, multiplets along both dimensions lower the resolution and sensitivity of this technique, when high resolution is required along both dimensions.

Post-periodontal surgery propounds early repair salivary biomarkers by H NMR based metabolomics.

Introduction: Oral microflora is a well-orchestrated and acts as a sequential defense mechanism for any infection related to oral disease. Chronic periodontitis is a disease of a microbial challenge to symbiosis and homeostasis. Periodontal surgery is the most promising cure with repair process during periodontal regeneration.

NMR Spectroscopy for Metabolomics Research.

Over the past two decades, nuclear magnetic resonance (NMR) has emerged as one of the three principal analytical techniques used in metabolomics (the other two being gas chromatography coupled to mass spectrometry (GC-MS) and liquid chromatography coupled with single-stage mass spectrometry (LC-MS)). The relative ease of sample preparation, the ability to quantify metabolite levels, the high level of experimental reproducibility, and the inherently nondestructive nature of NMR spectroscopy have made it the preferred platform for long-term or large-scale clinical metabolomic studies. These advantages, however, are often outweighed by the fact that most other analytical techniques, including both LC-MS and GC-MS, are inherently more sensitive than NMR, with lower limits of detection typically being 10 to 100 times better.

DQF J-RES NMR: Suppressing the singlet signals for improving the J-RES spectra from complex mixtures.

Two-dimensional J-RESolved spectroscopy (J-RES) finds routine use in metabolomics for reducing signal overlap as it separates chemical shift and multiplet information along two frequency axes. However, only magnitude mode of the experiment is practical which prevents exploitation of its full resolving power. Tailing from high-intensity metabolite peaks often obscure nearby low-intensity metabolite peaks which leads to ambiguity in assignment of metabolites.

Alteration in lipid composition differentiates breast cancer tissues: a H HRMAS NMR metabolomic study.

Introduction: Breast cancer is the most frequent diagnosed cancer among women with a mortality rate of 15% of all cancer related deaths in women. Breast cancer is heterogeneous in nature and produces plethora of metabolites allowing its early detection using molecular diagnostic techniques like magnetic resonance spectroscopy.

Objectives: To evaluate the variation in metabolic profile of breast cancer focusing on lipids as triglycerides (TG) and free fatty acids (FFA) that may alter in malignant breast tissues and lymph nodes from adjacent benign breast tissues by HRMAS H NMR spectroscopy.

A case study of primary malignancy of buccal mucosa using proton HR-MAS NMR spectroscopy on tissue specimens.

The diagnosis and confirmation of oral SCC (squamous cell carcinoma) is still dependent on histopathology report in spite of development of radiological investigations. It is, thus important to understand the underlying molecular mechanisms and how the alterations in metabolic pathways effect the tumor development and progression. The simultaneous and comprehensive information about the presence and absence of small molecule metabolites and their relative concentrations has been provided by H HR-MAS NMR spectroscopy on tissue specimens.

Recommended strategies for spectral processing and post-processing of 1D H-NMR data of biofluids with a particular focus on urine.

H NMR spectra from urine can yield information-rich data sets that offer important insights into many biological and biochemical phenomena. However, the quality and utility of these insights can be profoundly affected by how the NMR spectra are processed and interpreted. For instance, if the NMR spectra are incorrectly referenced or inconsistently aligned, the identification of many compounds will be incorrect.

Serum metabolomics study in a group of Parkinson's disease patients from northern India.

Background: Parkinson's disease (PD) is the result of progressive degeneration of the nigrostriatal dopaminergic pathway and depletion of neurotransmitter dopamine in the striatum.

Methods: We included 17 patients with PD along with 7 patients of progressive supranuclear palsy (PSP), 6 patients of multiple system atrophy (MSA) and 22 age and sex-matched healthy controls. We analyzed metabolite profiles in the serum of these patients and controls using H NMR spectroscopy.

Proton NMR based serum metabolic profile correlates with the neurological recovery in treated acute spinal cord injury (ASCI) subjects: A pilot study.

Background: Acute Spinal Cord Injury (ASCI) is still having substantial morbidity and mortality despite of advanced therapeutics. Major obstacles are paucity of monitoring tools or biomarkers for severity determination, recovery and prognostication. A prospective case control pilot study with serum H NMR spectroscopic metabolic profiling was carried out to evaluate metabolites perturbations and its relationship with recovery and to see role of stem cells in facilitating neurological recovery.

Comprehensive metabolite profiling in distinct chemotypes of Commiphora wightii.

Commiphora wightii (Arn.) Bhandari, known as guggul, produces a medicinally important gum resin which is used extensively by Ayurvedic physicians to treat various ailments. However, most of the studies on C.

Parallel acquisition of slice-selective H-H soft COSY spectra.

A method is demonstrated for parallel acquisition of several slice selective soft COSY proton spectra. Application of a slice selective mixing pulse in a selective correlation experiment allows slice selective coherence transfer between different coupled spin pairs. During such slice selective coherence transfer, the spin states of the passive spins are undisturbed.

Mn(II) based T and T potential MRI contrast agent appended with tryptamine: Recognition moiety for Aβ-plaques.

We report the synthesis and characterization of manganese(II) complexes having pentadentate ligands L (2,6-bis(1-(2-phenyl-2-(pyridin-2-yl)hydrazono)ethyl)pyridine), L (methyl 2,6-bis((E)-1-(2-phenyl-2-(pyridin-2yl)hydrazono)ethyl)isonicotinate), L (N-(2-(1H-indol-3-yl)ethyl)-2,6-bis((E)-1-(2-phenyl-2-(pyridin2yl)hydrazono)ethyl)isonicotiamide) and their application as dual contrast agents for simultaneous T and T weighted magnetic resonance imaging. Single crystal analysis of all the complexes [MnL, MnL and MnL] confirm the formation of novel seven-coordinate manganese complexes with an inner sphere water and perchlorate ion. The Magnetic Resonance Imaging (MRI) contrast agent [MnL] was further modified by incorporating tryptamine as a binding moiety specific to Amyloid Beta-fibrils (Aβ-fibrils) in Alzhiemer's disease (AD) and it's in vitro evaluation for specific binding with Aβ-fibrils indicated as a bio-marker of AD.

Analyses of Complex Mixtures by F Homo-Decoupled Diagonal Suppressed Total Correlation Spectroscopy.

A diagonal suppressed F decoupled total correlation spectroscopy(TOCSY) experiment is developed for analyses of complex mixtures. In 2D homonuclear correlation, assignment of the cross peaks is crucial for structure elucidation. However, when cross peaks are close to the diagonal peaks in overcrowded spectral regions, their assignment becomes tedious.

Proton NMR metabolic profiling of CSF reveals distinct differentiation of meningitis from negative controls.

Background: Cerebrospinal fluid (CSF) is an essential bio-fluid of the central nervous system (CNS), playing a vital role in the protection of CNS and performing neuronal function regulation. The chemical composition of CSF varies during onset of meningitis, neurodegenerative disorders (positive controls) and in traumatic cases (negative controls).

Methods: The study design was broadly categorized into meningitis cases, negative controls and positive controls.

The application of absolute quantitative (1)H NMR spectroscopy in drug discovery and development.

Introduction: The identification of a drug candidate and its structural determination is the most important step in the process of the drug discovery and for this, nuclear magnetic resonance (NMR) is one of the most selective analytical techniques.

Area Covered: The present review illustrates the various perspectives of absolute quantitative (1)H NMR spectroscopy in drug discovery and development. It deals with the fundamentals of quantitative NMR (qNMR), the physiochemical properties affecting qNMR, and the latest referencing techniques used for quantification.

Real-time bilinear rotation decoupling in absorptive mode J-spectroscopy: Detecting low-intensity metabolite peak close to high-intensity metabolite peak with convenience.

"Pure shift" NMR spectra display singlet peak per chemical site. Thus, high resolution is offered at the cost of valuable J-coupling information. In the present work, real-time BIRD (BIlinear Rotation Decoupling) is applied to the absorptive-mode 2D J-spectroscopy to provide pure shift spectrum in the direct dimension and J-coupling information in the indirect dimension.

Recommendations and Standardization of Biomarker Quantification Using NMR-Based Metabolomics with Particular Focus on Urinary Analysis.

NMR-based metabolomics has shown considerable promise in disease diagnosis and biomarker discovery because it allows one to nondestructively identify and quantify large numbers of novel metabolite biomarkers in both biofluids and tissues. Precise metabolite quantification is a prerequisite to move any chemical biomarker or biomarker panel from the lab to the clinic. Among the biofluids commonly used for disease diagnosis and prognosis, urine has several advantages.

Serum procalcitonin levels in combination with (1)H NMR spectroscopy: A rapid indicator for differentiation of urosepsis.

Background: Urosepsis, a severe form of sepsis requires immediate medical attention for prognosis. It is clinically diagnosed by estimating serum procalcitonin (PCT) levels along with time taking urine and blood cultures. We explored NMR based profiling, deriving metabolites that could potentially aid diagnosis.

Real-time band-selective homonuclear proton decoupling for improving sensitivity and resolution in phase-sensitive J-resolved spectroscopy.

Real-time band-selective homonuclear (1) H decoupling during data acquisition of z-filtered J-resolved spectroscopy produces (1) H-decoupled (1) H NMR spectra and leads to sensitivity enhancement and improved resolution, and thus aids the measurement of J couplings and residual dipolar couplings in crowded regions of (1) H NMR spectrum. High quality spectra from peptides, organic molecules, and also from enantiomers dissolved in weakly aligned chiral media are reported.

Standardizing the experimental conditions for using urine in NMR-based metabolomic studies with a particular focus on diagnostic studies: a review.

The metabolic composition of human biofluids can provide important diagnostic and prognostic information. Among the biofluids most commonly analyzed in metabolomic studies, urine appears to be particularly useful. It is abundant, readily available, easily stored and can be collected by simple, noninvasive techniques.