scholarly journals 1H nuclear magnetic resonance-based metabolite profiling of guava leaf extract: an attempt to develop a prototype for standardization of plant extracts

2021 ◽  
Vol 21 (1) ◽  
Author(s):  
Manasi S. Gholkar ◽  
Jia V. Li ◽  
Poonam G. Daswani ◽  
P. Tetali ◽  
Tannaz J. Birdi
Keyword(s):  
Ferulic Acid ◽  
Gallic Acid ◽  
Plant Extracts ◽  
Nmr Spectra ◽  
Leaf Extract ◽  
Partial Least Square ◽  
Least Square ◽  
E Coli ◽  
H Nmr ◽  
Guava Leaf

Abstract Background Herbal medicines are fast gaining popularity. However, their acceptability by modern practitioners is low which is often due to lack of standardization. Several approaches towards standardization of herbals have been employed. The current study attempted to recognize key peaks from 1H NMR spectra which together would comprise of a spectral fingerprint relating to efficacy of Psidium guajava (guava) leaf extract as an antidiarrhoeal when a number of unidentified active principles are involved. Methods Ninety samples of guava leaves were collected from three locations over three seasons. Hydroalcoholic (water and ethanol, 50:50) extracts of these samples were prepared and their 1H NMR spectra were acquired. Spectra were also obtained for quercetin, ferulic acid and gallic acid as standards. Eight bioassays reflecting different stages of diarrhoeal pathogenesis were undertaken and based on pre-decided cut-offs, the extracts were classified as ‘good’ or ‘poor’ extracts. The bioactivity data was then correlated with the 1H NMR profiles using Regression or Orthogonal Partial Least Square-Discriminant Analysis (OPLS-DA). Results OPLS-DA showed seasonal and regional segregation of extracts. Significant models were established for seven bioassays, namely those for anti-bacterial activity against Shigella flexneri and Vibrio cholerae, adherence of E. coli, invasion of E. coli and S. flexneri and production and binding of toxin produced by V. cholerae. It was observed that none of the extracts were good or bad across all the bioassays. The spectral analysis showed multiple peaks correlating with a particular activity. Based on NMR and LC-MS/MS, it was noted that the extracts contained quercetin, ferulic acid and gallic acid. However, they did not correlate with the peaks that segregated extracts with good and poor activity. Conclusions The current study identified key peaks in 1H NMR spectra contributing to the anti-diarrhoeal activity of guava leaf extracts. The approach of using spectral fingerprinting employed in the present study can thus be used as a prototype towards standardization of plant extracts with respect to efficacy.

scholarly journals Heat stress modifies the lactational performances and the urinary metabolomic profile related to gastrointestinal microbiota of dairy goats

2018 ◽  
Author(s):  
Alexandra Contreras-Jodar ◽  
Nazri Nayan ◽  
Soufiane Hamzaoui ◽  
Gerardo Caja ◽  
Ahmed A.K. Salama
Keyword(s):  
Heat Stress ◽  
Milk Yield ◽  
Partial Least Square ◽  
Least Square ◽  
Proton Nuclear Magnetic Resonance ◽  
Metabolomic Profile ◽  
Dairy Goats ◽  
Gastrointestinal Microbiota ◽  
Toxic Compounds ◽  
H Nmr

AbstractThe aim of the study was to identify the candidate biomarkers of heat stress (HS) in the urine of lactating dairy goats through the application of proton Nuclear Magnetic Resonance (1H NMR)-based metabolomic analysis. Dairy does (n = 16) in mid-lactation were submitted to thermal neutral (TN; indoors; 15 to 20°C; 40 to 45% humidity) or HS (climatic chamber; 37°C day, 30°C night; 40% humidity) conditions according to a crossover design (2 periods of 21 days). Thermophysiological traits and lactational performances were recorded and milk composition analyzed during each period. Urine samples were collected at day 15 of each period for 1H NMR spectroscopy analysis. Principal component analysis (PCA) and partial least square–discriminant analysis (PLS-DA) assessment with cross validation were used to identify the goat urinary metabolome from Human Metabolome Data Base. HS increased rectal temperature (1.2°C), respiratory rate (3.5-fold) and water intake (74%), but decreased feed intake (35%) and body weight (5%) of the lactating does. No differences were detected in milk yield, but HS decreased the milk contents of fat (9%), protein (16%) and lactose (5%). Metabolomics allowed separating TN and HS urinary clusters by PLS-DA. Most discriminating metabolites were hippurate and other phenylalanine (Phe) derivative compounds, which increased in HS vs. TN does. The greater excretion of these gut-derived toxic compounds indicated that HS induced a harmful gastrointestinal microbiota overgrowth, which should have sequestrated aromatic amino acids for their metabolism and decreased the synthesis of neurotransmitters and thyroid hormones, with negative impact on milk yield and composition. In conclusion, HS markedly changed the thermophysiological traits and lactational performances of dairy goats, which were translated into their urinary metabolomic profile through the presence of gut-derived toxic compounds. Hippurate and other Phe-derivative compounds are suggested as urinary biomarkers to detect heat stressed dairy animals in practice.

A Systematic Approach to Obtain Validated Partial Least Square Models for Predicting Lipoprotein Subclasses from Serum NMR Spectra

2013 ◽  
Vol 86 (1) ◽  
pp. 543-550 ◽  
Author(s):  
Velitchka V. Mihaleva ◽  
Daniël B. van Schalkwijk ◽  
Albert A. de Graaf ◽  
John van Duynhoven ◽  
Ferdinand A. van Dorsten ◽  
...  
Keyword(s):  
Nmr Spectra ◽  
Systematic Approach ◽  
Partial Least Square ◽  
Least Square ◽  
Lipoprotein Subclasses

Metabolic characterization of amniotic fluids of fetuses with enlarged nuchal translucency

2019 ◽  
Vol 47 (3) ◽  
pp. 311-318 ◽  
Author(s):  
Ambra Iuculano ◽  
Federica Murgia ◽  
Cristina Peddes ◽  
Maria Laura Santoru ◽  
Laura Tronci ◽  
...  
Keyword(s):  
High Performance ◽  
First Trimester ◽  
Nuchal Translucency ◽  
Partial Least Square ◽  
Least Square ◽  
Proton Nuclear Magnetic Resonance ◽  
Control Group ◽  
Aneuploidy Screening ◽  
H Nmr

Abstract Background In prenatal diagnosis, a thickened nuchal translucency (NT) is one of the most sensitive and specific markers for several defects but it may also be found in 5% of healthy fetuses. The pathophysiological causes that lead to an increase in NT are not yet fully understood. Metabolomics represents a new promising approach, useful for studying different metabolites in biological organisms in response to environmental stressors. The aim of our study was to investigate the metabolomic profile of the amniotic fluid samples (AFS) of euploid fetuses with enlarged nuchal translucency (ENT) compared to a control group (C group). Methods This study was carried out on a group of women who underwent second-trimester amniocentesis for advanced maternal age (C group) or for NT ≥95th percentile (ENT group) found during first-trimester aneuploidy screening. AFS were analyzed with proton nuclear magnetic resonance (1H-NMR) and high-performance liquid chromatography (HPLC), and subsequent multivariate and univariate statistical analyses were conducted, followed by pathway analysis. Results In total, 67 AFS from the C group and 23 from the ENT group were analyzed. Partial least square discriminate analysis was carried out (R2X=0.784, R2Y=0.658, Q2=0.622, P<0.0001). A different metabolic profile was observed in the ENT group compared with the C group, suggesting an energetic shift to a glycolytic phenotype in an oxidative environment in the ENT group compared to the C group. Conclusion Metabolomic studies enable the identification of metabolic alterations occurring in fetuses with ENT. These findings may provide a new basis for better understanding the pathophysiological mechanisms in this prenatal phenomenon.

scholarly journals Study of the effect of dermatological phytogel on the ability of microorganisms to form a biofilm

2021 ◽  
pp. 68-76
Author(s):  
В. С. Миргород ◽  
Н. І. Філімонова ◽  
О. Г. Башура ◽  
С. Г. Бобро
Keyword(s):  
Chlorogenic Acid ◽  
Gallic Acid ◽  
Dry Matter ◽  
Leaf Extract ◽  
Skin Diseases ◽  
Hydroxycinnamic Acids ◽  
Individual Plant ◽  
Skin Microbiome ◽  
Negative Consequences ◽  
E Coli

The development of many chronic infections, including skin diseases, is caused by bacteria growing in the form of biofilms. Bacterial biofilms provide beneficial survival mechanisms that determine virulence, disease pathogenesis, or resistance of the pathogen to antibiotics. As shown by a large number of studies, biofilms play an important role in the pathogenesis of dermatological diseases, including atopic dermatitis. The close relationship between the microbial biofilm that colonizes the skin surface and the negative consequences for human health makes the skin microbiome an object of therapeutic intervention in dermatological pathogenic processes. The work aims to study the effect of dermatological phytogel on the ability of microorganisms to form biofilms. The objects of research were samples of gel containing dry walnut leaf extract with the sum of tannins in terms of gallic acid and dry matter 30 mg/100 g of gel, dry nettle extract with the sum of hydroxycinnamic acids in terms of chlorogenic acid, and dry matter 20 mg/100 g of gel, dry thyme extract with the sum of flavonoids in terms of rutin and dry matter 35 mg/100 g of gel both monocomponent and combined. The study of the ability of individual plant components of phytogel samples N 1, N 2, N 3 and samples of combined phytogel N 4, N 5, and N 6 to influence biofilm formation have shown that the most pronounced decceleration of biofilms formation was registered in the gel sample with phytocomplex N 4 and was 19.7–20.7% to S. aureus, E. coli, P. aerugenosis and C. albicans respectively. The activity of the gel sample with phytocomplex N 4 was 1.3–1.4 times higher than that of monocomponent gel samples N 1, N 2, and N 3. When determining the ability of the test samples to destroy biofilms, it has been found that the gel sample with phytocomplex N 4 showed the greatest activity, which exceeded the specified properties of samples N 5 and N 6 by an average of 1.2 and 1.8 times. The activity of single-component gel samples N 1, N 2, and N 3 was lower in S. aureus, E. coli, P. aerugenosis and C. albicans biofilm destruction. The conducted studies prove the feasibility of further study of the combined gel with the phyto complex № 4 containing dry walnut leaf extract with the sum of tannins in terms of gallic acid and dry matter 30 mg/100 g of gel, dry nettle extract with the sum of hydroxycinnamic acids in terms of chlorogenic acid, and dry matter 20 mg/100 g of gel, dry thyme extract with the sum of flavonoids in terms of rutin and dry matter 35 mg/100 g of gel.

scholarly journals Rapid monitoring the water extraction process of Radix Paeoniae Alba using near infrared spectroscopy

2017 ◽  
Vol 10 (03) ◽  
pp. 1750002 ◽  
Author(s):  
Tian Hu ◽  
Tongtong Li ◽  
Lei Nie ◽  
Lixuan Zang ◽  
Hengchang Zang ◽  
...  
Keyword(s):  
Gallic Acid ◽  
Near Infrared ◽  
Nir Spectroscopy ◽  
Extraction Process ◽  
Partial Least Square ◽  
Least Square ◽  
Water Extraction ◽  
Partial Least Square Regression ◽  
Wide Field ◽  
Radix Paeoniae Alba

Near infrared (NIR) spectroscopy has been developed into one of the most important process analytical techniques (PAT) in a wide field of applications. The feasibility of NIR spectroscopy with partial least square regression (PLSR) to monitor the concentration of paeoniflorin, albiflorin, gallic acid, and benzoyl paeoniflorin during the water extraction process of Radix Paeoniae Alba was demonstrated and verified in this work. NIR spectra were collected in transmission mode and pretreated with smoothing and/or derivative, and then quantitative models were built up using PLSR. Interval partial least squares (iPLS) method was used for the selection of spectral variables. Determination coefficients ([Formula: see text] and [Formula: see text]), root mean squares error of prediction (RMSEP), root mean squares error of calibration (RMSEC), and residual predictive deviation (RPD) were applied to verify the performance of the models, and the corresponding values were 0.9873 and 0.9855, 0.0487[Formula: see text]mg/mL, 0.0545[Formula: see text]mg/mL and 8.4 for paeoniflorin; 0.9879, 0.9888, 0.0303[Formula: see text]mg/mL, 0.0321[Formula: see text]mg/mL and 9.1 for albiflorin; 0.9696, 0.9644, 0.0140[Formula: see text]mg/mL, 0.0145[Formula: see text]mg/mL and 5.1 for gallic acid; 0.9794, 0.9781, 0.00169[Formula: see text]mg/mL, 0.00171[Formula: see text]mg/mL and 6.9 for benzoyl paeoniflorin, respectively. The results turned out that this approach was very efficient and environmentally friendly for the quantitative monitoring of the water extraction process of Radix Paeoniae Alba.

scholarly journals Metabolic Profile of Patients with Severe Endometriosis: a Prospective Experimental Study

2020 ◽  
Author(s):  
Federica Murgia ◽  
Stefano Angioni ◽  
Maurizio Nicola D’Alterio ◽  
Silvia Pirarba ◽  
Antonio Noto ◽  
...  
Keyword(s):  
Roc Curves ◽  
Partial Least Square ◽  
Least Square ◽  
Reproductive Age ◽  
Common Disease ◽  
Hydroxybutyric Acid ◽  
Serum Samples ◽  
Multivariate Statistical ◽  
Delay In Diagnosis ◽  
H Nmr

Abstract Endometriosis is a common disease affecting women in reproductive age. There are several hypotheses on the pathogenesis of this disease. Often, its lesions and symptoms overlap with those of many other medical and surgical conditions, causing a delay in diagnosis. Metabolomics represents a useful diagnostic tool for the study of metabolic changes during a different physiological or pathological status. We used 1H-NMR to explore metabolic alteration in a cohort of patients with endometriosis in order to contribute to a better understanding of the pathophysiology of the disease and to suggest new useful biomarkers. Thirty-seven patients were recruited for the metabolomic analysis: 22 patients affected by symptomatic endometriosis and 15 not affected by it. Their serum samples were collected and analyzed with 1H-NMR. Multivariate statistical analysis was conducted, followed by univariate and pathway analyses. Partial Least Square Discriminant Analysis (PLS-DA) was performed to determine the presence of any differences between the non-endometriosis and endometriosis samples (R2X = 0.596, R2Y = 0.713, Q2 = 0.635, and p < 0.0001). β-hydroxybutyric acid and glutamine were significantly increased, whereas tryptophan was significantly decreased in the endometriosis patients. ROC curves were built to test the diagnostic power of the metabolites (β-hydroxybutyric acid: AUC = 0.85 CI = 0.71–0.99; glutamine: AUC = 0.83 CI = 0.68–0.98; tryptophan: AUC = 0.75 CI = 0.54–0.95; β-hydroxybutyric acid + glutamine + tryptophan AUC = 0.92 CI = 0.81–1). The metabolomic approach enabled the identification of several metabolic alterations occurring in women with endometriosis. These findings may provide new bases for a better understanding of the pathophysiological mechanisms of the disease and for the discovery of new biomarkers. Trial registration number NCT02337816

scholarly journals Discrimination of the Indonesian Roasted Arabica Coffees using 1H NMR-based Metabolomics

2020 ◽  
pp. 479-488
Author(s):  
Nizar Happyana ◽  
Elvira Hermawati ◽  
Yana Maolana Syah ◽  
Euis Holisotan Hakim Hakim
Keyword(s):  
Discriminant Analysis ◽  
1H Nmr ◽  
Nmr Spectra ◽  
Scientific Information ◽  
Partial Least Square ◽  
Least Square ◽  
Latent Structure ◽  
Chlorogenic Acids ◽  
Coffee Lipids ◽  
Important Marker

In this report, the roasted Arabica coffees obtained from 4 Indonesian regions were analyzed with 1H NMR based-metabolomics. In total, 23 compounds were detected in the coffee 1H NMR spectra. Orthogonal projection to latent structure-discriminant analysis (OPLSDA) model successfully classified metabolites of the coffees based on their origins. S-plots of two-classes partial least square discriminant analysis (PLSDA) models successfully identified discriminant metabolites for every coffee. Chlorogenic acids, trigonelline, arabinoses were found as the discriminant compounds for Preanger-Java coffee. Lipids, acetic acid and lactic acid were discovered as the characteristic metabolites for Gayo-Sumatra coffee. γ-quinide was found as the most important marker for Bajawa-Flores coffee. Meanwhile, Toraja-Sulawesi coffee were characterized with a balance chemical composition indicating its well-balanced taste. The findings revealed the diversity of Indonesian Arabica coffees and shed more light on scientific information of Indonesian coffees.

Exploration of Antimicrobial, Antibiofilm and Antiquorum Sensing Activity of the Himalayan Yellow Raspberry (Rubus ellipticus) against Clinical Isolates of Escherichia coli and Staphylococcus aureus

2021 ◽  
Author(s):  
Honeysmita Das ◽  
A.K. Samanta ◽  
Sanjeev Kumar ◽  
P. Roychoudhury ◽  
Kalyan Sarma ◽  
...  
Keyword(s):  
Escherichia Coli ◽  
Staphylococcus Aureus ◽  
Antimicrobial Activity ◽  
Plant Extracts ◽  
Leaf Extract ◽  
Diffusion Method ◽  
Antibiofilm Activity ◽  
Zone Of Inhibition ◽  
E Coli ◽  
Rubus Ellipticus

Background: Management of ever growing multidrug resistant (MDR) bacteria becomes one of the biggest threats to public health worldwide. The situation is worsening due to lack of new generation antimicrobials in the arsenal of the clinicians. Development of new alternatives to the conventional antimicrobial agents is the need of the hour to control the menace of AMR. Plants based products are attractive alternatives with proven efficacy but needs scientific investigation to explore their potential antimicrobial, antibiofilm and antiquorum sensing activities against major bacterial pathogens of human and animals. The present study was conducted to explore the antimicrobial, antibiofilm and antiquorum sensing activity of aqueous and methanol extracts of leaf, flower, fruit and stem of the Himalayan yellow raspberry (Rubus ellipticus) against clinical isolates of Staphylococcus aureus and Escherichia coli. Methods: E. coli and S. aureus were isolated and identified from diarrhoeic pigs and poultry and mastitic milk of cattle of Mizoram, respectively. Leaf, flower, fruit and stem/bark of R. ellipticus were collected from Mizoram and extracted by methanol and aqueous solvents. The antimicrobial activity and MIC was determined by well diffusion method and 96 wells microtiter plate method, respectively. Antibiofilm activity of plant extracts was determined in 96 well tissue culture plate. Antiquorum sensing activity was determined by disc diffusion method. Result: Methanol leaf extract exhibited antimicrobial activity against S. aureus with 19 mm and 7 mm zone of inhibition at 200 mg/mL and 12.5 mg/mL, respectively. Methanol fruit extract also showed antimicrobial activity against S. aureus only. Highest and lowest activities were observed at 200 mg/mL and 25 mg/mL concentrations with 15 mm and 7 mm zone of inhibition, respectively. No antimicrobial activities by either of the extracts were observed against E. coli isolates. The MIC of R. ellipticus methanol leaf and fruit extracts against S. aureus was 0.203125 mg/mL and 0.8125 mg/mL, respectively. The methanol leaf (86.60%) and stem (85.60%) extracts of R. ellipticus showed significant antibiofilm activity against S. aureus isolates, whereas methanol fruit (89.20%) extracts exhibited antibiofilm activity against E. coli isolates at the concentration of 0.05 mg/mL. Significant antiquorum sensing (QS) activities was exhibited by the methanol leaf extract of R. ellipticus at 200 mg/mL concentration against E. coli. This is the first ever report on antibiofilm and anti QS activities of the R. ellipticus plant extracts against E. coli and S. aureus bacteria.

scholarly journals Alterations in Urine Metabolomics Following Sport-Related Concussion: A 1H NMR-Based Analysis

2021 ◽  
Vol 12 ◽  
Author(s):  
Zachary R. Wanner ◽  
Cormac G. Southam ◽  
Prachi Sanghavi ◽  
Naveenjyote S. Boora ◽  
Eric J. Paxman ◽  
...  
Keyword(s):  
Sports Medicine ◽  
Area Under The Curve ◽  
Symptom Burden ◽  
Urinary Metabolites ◽  
Partial Least Square ◽  
Least Square ◽  
Return To Play ◽  
Metabolic Pathway Analysis ◽  
Data Set ◽  
H Nmr

Objective: Millions of sport-related concussions (SRC) occur annually in North America, and current diagnosis of concussion is based largely on clinical evaluations. The objective of this study was to determine whether urinary metabolites are significantly altered post-SRC compared to pre-injury.Setting: Outpatient sports medicine clinic.Participants: Twenty-six male youth sport participants.Methods: Urine was analyzed pre-injury and after SRC by 1H NMR spectroscopy. Data were analyzed using multivariate statistics, pairwise t-test, and metabolic pathway analysis. Variable importance analysis based on random variable combination (VIAVC) was applied to the entire data set and resulted in a panel of 18 features. Partial least square discriminant analysis was performed exploring the separation between pre-injury and post-SRC groups. Pathway topography analysis was completed to identify biological pathway involvement. Spearman correlations provide support for the relationships between symptom burden and length of return to play and quantifiable metabolic changes in the human urinary metabolome.Results: Phenylalanine and 3-indoxysulfate were upregulated, while citrate, propylene glycol, 1-methylhistidine, 3-methylhistidine, anserine, and carnosine were downregulated following SRC. A receiver operator curve (ROC) tool constructed using the 18-feature classifier had an area under the curve (AUC) of 0.887. A pairwise t-test found an additional 19 altered features, 7 of which overlapped with the VIAVC analysis. Pathway topology analysis indicated that aminoacyl-tRNA biosynthesis and beta-alanine metabolism were the two pathways most significantly changed. There was a significant positive correlation between post-SRC 2-hydroxybutyrate and the length of return to play (ρ = 0.482, p = 0.02) as well as the number of symptoms and post-SRC lactose (ρ = 0.422, p = 0.036).Conclusion: We found that 1H NMR metabolomic urinary analysis can identify a set of metabolites that can correctly classify SRC with an accuracy of 81.6%, suggesting potential for a more objective method of characterizing SRC. Correlations to both the number of symptoms and length of return to play indicated that 2-hydroxybutyrate and lactose may have potential applications as biomarkers for sport-related concussion.

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