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1.
Molecules ; 29(7)2024 Mar 29.
Artigo em Inglês | MEDLINE | ID: mdl-38611827

RESUMO

Essential oil (EO) of Salvia spp. has been widely used for culinary purposes and in perfumery and cosmetics, as well as having beneficial effects on human health. The present study aimed to investigate the quantitative and qualitative variations in EOs in wild-growing and cultivated pairs of samples from members in four Salvia sections or three clades, namely S. argentea L. (Sect. Aethiopis; Clade I-C), S. ringens Sm. (Sect. Eusphace; Clade I-D), S. verticillata L. (Sect. Hemisphace; Clade I-B), S. amplexicaulis Lam., and S. pratensis L. (Sect. Plethiosphace; Clade I-C). Furthermore, the natural variability in EO composition due to different genotypes adapted in different geographical and environmental conditions was examined by employing members of three Salvia sections or two phylogenetic clades, namely S. sclarea L. (six samples; Sect. Aethiopis or Clade I-C), S. ringens (three samples; Sect. Eusphace or Clade I-D), and S. amplexicaulis (five samples; Sect. Plethiosphace or Clade I-C). We also investigated the EO composition of four wild-growing species of two Salvia sections, i.e., S. aethiopis L., S. candidissima Vahl, and S. teddii of Sect. Aethiopis, as well as the cultivated material of S. virgata Jacq. (Sect. Plethiosphace), all belonging to Clade I-C. The EO composition of the Greek endemic S. teddii is presented herein only for the first time. Taken together, the findings of previous studies are summarized and critically discussed with the obtained results. Chemometric analysis (PCA, HCA, and clustered heat map) was used to identify the sample relationships based on their chemical classes, resulting in the classification of two distinct groups. These can be further explored in assistance of classical or modern taxonomic Salvia studies.


Assuntos
Óleos Voláteis , Salvia , Humanos , Quimiometria , Filogenia , Genótipo , Salvia/genética
2.
Talanta ; 273: 125910, 2024 Jun 01.
Artigo em Inglês | MEDLINE | ID: mdl-38492284

RESUMO

Paw San rice, also known as "Myanmar pearl rice", is considered the highest quality rice in Myanmar. There are considerable differences in terms of the premium commercial value of Paw San rice, which is an incentive for fraud, e.g. adulteration with cheaper rice varieties or mislabelling its geographical origin. Shwe Bo District is one of the most popular rice growing areas in the Sagaing region of Myanmar which produces the most valued and highly priced Paw San rice (Shwe Bo Paw San). The verification of the geographical origin of Paw San rice is not readily undertaken in the rice supply chain because the existing analytical approaches are time-consuming and expensive. Therefore, there is a need for rapid, robust and cost-effective analytical techniques for monitoring the authenticity and geographical origin of Paw San rice. In this 4-year study, two rapid screening techniques, Fourier-transform near-infrared (FT-NIR) spectroscopy and headspace-gas chromatography-ion mobility spectrometry (HS-GC-IMS), coupled with chemometric modelling, were applied and compared for the regional differentiation of Paw San rice. In addition, low-level fusion of the FT-NIR and HS-GC-IMS data was performed and its effect on the discriminative power of the chemometric models was assessed. Extensive model validation, including the validation using independent samples from a different production year, was performed. Furthermore, the effect of the sample preparation technique (grinding versus no sample preparation) on the performance of the discriminative model, obtained with FT-NIR spectral data, was assessed. The study discusses the suitability of FT-NIR spectroscopy, HS-GC-IMS and the combination of both approaches for rapid determination of the geographical origin of Paw San rice. The results demonstrated the excellent potential of the FT-NIR spectroscopy as well as HS-GC-IMS for the differentiation of Paw San rice cultivated in two distinct geographical regions. The OPLS-DA model, built using FT-NIR data of rice from 3 production years, achieved 96.67% total correct classification rate of an independent dataset from the 4th production year. The DD-SIMCA model, built using FT-NIR data of ground rice, also demonstrated the highest performance: 94% sensitivity and 97% specificity. This study has demonstrated that FT-NIR spectroscopy can be used as an accessible, rapid and cost-effective screening tool to discriminate between Paw San rice cultivated in the Shwe Bo and Ayeyarwady regions of Myanmar.


Assuntos
Oryza , Espectroscopia de Luz Próxima ao Infravermelho , Espectroscopia de Luz Próxima ao Infravermelho/métodos , Quimiometria , Cromatografia Gasosa-Espectrometria de Massas/métodos , Espectrometria de Mobilidade Iônica/métodos , Mianmar
3.
J Agric Food Chem ; 72(14): 7707-7715, 2024 Apr 10.
Artigo em Inglês | MEDLINE | ID: mdl-38530236

RESUMO

In this study, near-infrared (NIR) spectroscopy and high-performance liquid chromatography (HPLC) combined with chemometrics tools were applied for quick discrimination and quantitative analysis of different varieties and origins of Atractylodis rhizoma samples. Based on NIR data, orthogonal partial least squares discriminant analysis (OPLS-DA) and K-nearest neighbor (KNN) models achieved greater than 90% discriminant accuracy of the three species and two origins of Atractylodis rhizoma. Moreover, the contents of three active ingredients (atractyloxin, atractylone, and ß-eudesmol) in Atractylodis rhizoma were simultaneously determined by HPLC. There are significant differences in the content of the three components in the samples of Atractylodis rhizoma from different varieties and origins. Then, partial least squares regression (PLSR) models for the prediction of atractyloxin, atractylone, and ß-eudesmol content were successfully established. The complete Atractylodis rhizoma spectra gave rise to good predictions of atractyloxin, atractylone, and ß-eudesmol content with R2 values of 0.9642, 0.9588, and 0.9812, respectively. Based on the results of this present research, it can be concluded that NIR is a great nondestructive alternative to be applied as a rapid classification system by the drug industry.


Assuntos
Atractylodes , Medicamentos de Ervas Chinesas , Sesquiterpenos de Eudesmano , Atractylodes/química , Medicamentos de Ervas Chinesas/química , Espectroscopia de Luz Próxima ao Infravermelho/métodos , Quimiometria , Análise dos Mínimos Quadrados
4.
Food Chem ; 447: 138965, 2024 Jul 30.
Artigo em Inglês | MEDLINE | ID: mdl-38513482

RESUMO

An analytical approach has been developed to verify the authenticity of premium lentils originating from Eglouvi, Lefkada, Greece. The method relies on the digestion of samples followed by the analysis of their rare earth elements (REEs) content. Lentils originating from Eglouvi exhibit higher content in most REEs compared to lentils from other regions as well as distinct Sc/Y and Sc/Yb concentration ratios. Principal component analysis effectively segregates "Eglouvi" lentils into a distinct cluster. Soft Independent Modelling of Class Analogy (SIMCA) successfully models "Eglouvi" lentils. Significant enhancement in model specificity was achieved upon inclusion of Sc/Y and Sc/Yb concentration ratios as additional variables. The model is capable of detecting adulteration in blends of Eglouvi lentils, with a minimum rejection threshold of 4.6% w/w for Greek lentil adulterants and 6.0% w/w for imported lentil adulterants.


Assuntos
Lens (Planta) , Grécia , Quimiometria
5.
J Ethnopharmacol ; 328: 118097, 2024 Jun 28.
Artigo em Inglês | MEDLINE | ID: mdl-38531432

RESUMO

ETHNOPHARMACOLOGICAL RELEVANCE: Cistanche tubulosa (CT) is the dried fleshy stem with scaly leaves of Cistanche tubiflora (Schenk) Wight, which has the effects of tonifying the kidney-yang, benefiting the vital essence and blood, and moisturizing the intestines and laxatives. There are differences in the activity of CT before and after processing, but the mechanism of processing is not clear. AIM OF THE STUDY: The study aimed to compare the strength of action of CT before and after yellow-wine processing in the treatment of constipation and kidney yang deficiency and to identify the active ingredients responsible for the differences in activity before and after yellow-wine processing. MATERIALS AND METHODS: This study established the fingerprints of CT and PCT using HPLC to identify their shared components. Then efficacy of KYDS and FC were carried out to compare the differences between CT and PCT in terms of efficacy. Next, this study established the spectrum-effect relationship between the shared chemical components and the medical effects of CT and PCT using the gray correlation analysis and entropy methods. Ultimately, the activity of the analyzed chemical components was verified using the zebrafish model. RESULTS: CT was more effective than PCT in promoting intestinal peristalsis, regulating gastrointestinal hormone levels, and thus treating FC. PCT was more effective than CT in improving the level of hormone indexes of the hypothalamus-pituitary-target gland axis, replenishing blood, and enhancing immunity. Through the analysis of the spectrum-effect relationship, it was finally found that 5, 6, 12 (tubuloside A), and 13 (isoacteoside) might be more closely related to the activity of tonifying kidney yang, and peaks 9, 10, and 11 (acteoside) are more closely associated with the treatment of constipation, and peaks 3 (salidroside), 4, 1, 2 (geniposidic acid), and 8 (echinacoside) were associated with both kidney yang tonic and treatment of constipation. At the same time, an activity verification experiment showed that echinacoside, geniposidic acid, and salidroside were effective in the treatment of FC and KYDS, while acteoside was very effective in the treatment of FC, and tubuloside A was significant in supplementing the blood, which validated the spectrum-effect relationship analysis. CONCLUSION: This study proved that the raw CT had a better laxative effect, while the yellow-wine processed CT had a better kidney-yang tonic effect; moreover, spectrum-effect relationships were established to analyze the chemical components leading to changes in the activity of CT before and after yellow-wine processing.


Assuntos
Cistanche , Glucosídeos , Glucosídeos Iridoides , Fenóis , Polifenóis , Animais , Quimiometria , Peixe-Zebra , Glicosídeos/farmacologia , Glicosídeos/uso terapêutico , Constipação Intestinal
6.
J Ethnopharmacol ; 328: 117991, 2024 Jun 28.
Artigo em Inglês | MEDLINE | ID: mdl-38460574

RESUMO

ETHNOPHARMACOLOGICAL RELEVANCE: Glinus oppositifolius (L.) Aug. DC. belongs to the family Molluginaceae, an annual prostrate herb traditionally used to treat inflammations, arthritis, malarial, wounds, fevers, diarrhoea, cancer, stomach discomfort, jaundice, and intestinal parasites. However, the anti-arthritic activity of the aerial part has still not been reported. AIM OF THE STUDY: To investigate the antioxidant and anti-arthritic activity of G. oppositifolius in Complete Freund's Adjuvant (CFA) induced rats. MATERIALS AND METHODS: The dried aerial parts of this plant material were defatted with n-hexane and extracted by methanol using a soxhlet apparatus. The in vitro anti-arthritic activity of methanolic extract of G. oppositifolius (MEGO) was evaluated in protein denaturation, membrane stabilization, and inhibition of proteinase assay at 25, 50, 100, 200, and 400 µg/ml concentrations. Female Wistar rats were immunized sub-dermally into the right hind paw with 0.1 ml of CFA. Rats were administered with MEGO at doses of 200 and 400 mg/kg once daily for fourteen days after arthritis induction. Assessment of arthritis was performed by measuring paw diameter, arthritic index, arthritic score, body weight, organ weight, and hematological and biochemical parameters, followed by the analysis of pro-inflammatory cytokines such as tumor necrosis factor-alpha (TNF-α), interleukin 6 (IL-6), interleukin-1-beta (IL-1ß), cyclooxygenase-2 (COX-2), interleukin 13 (IL-13) and interleukin 10 (IL-10) and histopathological study. In vivo antioxidant effect was investigated in enzymatic assays. The presence of phytoconstituents was analyzed by Gas Chromatography-Mass Spectrometry (GC-MS) and Liquid Chromatography-Mass Spectrometry (LC-MS), respectively. In silico molecular docking study of the compounds was carried out against COX-2, IL-1ß, IL-6, and TNF-α using AutoDock 4.2 and BIOVIA-Discovery Studio Visualizer software. RESULTS: MEGO's in vitro anti-arthritic activity showed dose-dependent inhibition of protein denaturation, membrane stabilization, and proteinase inhibition, followed by significant in vivo anti-arthritic activity. The rats treated with MEGO showed tremendous potential in managing arthritis-like symptoms by restoring hematological, biochemical, and histological changes in CFA-induced rats. MEGO (200 and 400 mg/kg) showed a significant alleviation in the levels of hyper expressed inflammatory mediators (TNF-α, IL-1ß, and IL-6) and oxidative stress (SOD, CAT, GSH, and LPO) in CFA-induced rats. Spergulagenin-A as identified by LC-MS analysis, exhibited the highest binding affinity against COX-2 (-8.6), IL-1ß (7.2 kcal/mol), IL-6 (-7.4 kcal/mol), and TNF-α (-6.5 kcal/mol). CONCLUSIONS: Provided with the comprehensive investigation, methanolic extract of G. oppositifolius against arthritic-like condition is a proof of concept that revalidates its ethnic claim. The presence of Spergulagenin-A might be responsible for the anti-arthritic activity.


Assuntos
Artrite Experimental , Molluginaceae , Ratos , Animais , Fator de Necrose Tumoral alfa , Extratos Vegetais/farmacologia , Extratos Vegetais/uso terapêutico , Interleucina-6 , Anti-Inflamatórios/farmacologia , Anti-Inflamatórios/uso terapêutico , Ratos Wistar , Ciclo-Oxigenase 2 , Simulação de Acoplamento Molecular , Quimiometria , Artrite Experimental/induzido quimicamente , Artrite Experimental/tratamento farmacológico , Metanol/química , Antioxidantes/uso terapêutico , Interleucina-13 , Peptídeo Hidrolases , Componentes Aéreos da Planta
7.
Spectrochim Acta A Mol Biomol Spectrosc ; 313: 124148, 2024 May 15.
Artigo em Inglês | MEDLINE | ID: mdl-38492463

RESUMO

Oleogel represents a promising healthier alternative to act as a substitute for conventional fat in various food products. Oil selection is a crucial factor in determining the technological properties and applications of oleogels due to their distinct fatty acid composition, molecular weight, and thermal properties, as well as the presence of antioxidants and oxidative stability. Hence, the relevance of monitoring oleogel properties by non-destructive, eco-friendly, portable, fast, and effective techniques is a relevant task and constitutes an advance in the evaluation of oleogels quality. Thus, the present study aims to classify oleogels rapidly and reliably, without the use of chemicals, comparing two handheld near infrared (NIR) spectrometers and one portable Raman device. Furthermore, two different multivariate methods are compared for oleogel classification according to oil type. Three types of oleogels were prepared, containing 95 % oil (sunflower, soy, olive) and 5 % beeswax as a structuring agent, melted at 90 °C. Polarized light microscopy (PLM) images were acquired, and fatty acid composition, peroxide index and free fatty acid content were determined using official methods. A total of 240 oleogel and 92 oil spectra were obtained for each instrument. After spectra pretreatment, Principal Component Analysis (PCA) was performed, and two classification methods were investigated. The Data Driven - Soft Independent Modelling of Class Analogy (DD-SIMCA) and Partial Least Squares Discriminant Analysis (PLS-DA) models demonstrated 95 % to 100 % of accuracy for the external test set. In conclusion, the use of vibrational spectroscopy using handheld and portable instruments in tandem with chemometrics showed to be an efficient alternative for classifying oils and oleogels and could be extended to other food samples. Although the classification of vegetable oils by NIR is widely used and known, this work proposes the classification of different types of oil in oleogel matrices, which has not yet been explored in the literature.


Assuntos
Quimiometria , Óleos de Plantas , Ácidos Graxos/química , Análise Espectral , Compostos Orgânicos
8.
Bull Environ Contam Toxicol ; 112(3): 48, 2024 Mar 09.
Artigo em Inglês | MEDLINE | ID: mdl-38459992

RESUMO

This study aimed on the development of a SPE-UHPLC-MS/MS method for the simultaneous determination of pesticide residues in drinking water samples. A chemometric approach was applied to optimize the efficiency of the SPE pretreatment procedure. This study involved (i) the application of a Full Factorial Design for the screening of the significant factors, (ii) the application of a Central Composite Design for the determination of the optimal conditions and (iii) the evaluation and validation of the significance of the statistically proposed models. Oasis HLB cartridges were used for the extraction. The optimum sample volume was 300 mL and the elution solvent 3 mL of the mixture of methanol:ethylacetate 70:30 v/v. The method was validated according to the international guidelines. Recoveries were ranged from 63 to 116% and the detection limits were between 0.1 and 1.5 pg mL- 1. The validated method could be used in routine analysis for pesticides screening.


Assuntos
Praguicidas , Praguicidas/análise , Espectrometria de Massas em Tandem/métodos , Cromatografia Líquida de Alta Pressão/métodos , Quimiometria , Extração em Fase Sólida/métodos , Água
9.
Sci Rep ; 14(1): 5752, 2024 03 08.
Artigo em Inglês | MEDLINE | ID: mdl-38459176

RESUMO

Herbal spices are widely consumed as food additives owing to their distinct aroma and taste as well as a myriad of economic and health value. The aroma profile of four major spices including bay leaf, black pepper, capsicum, and fennel was tested using HS-SPME/GC-MS and in response to the most widely used spices´ processing methods including autoclaving and γ-radiation at low and high doses. Additionally, the impact of processing on microbial contamination of spices was tested using total aerobic count. GC-MS analysis led to the identification of 22 volatiles in bay leaf, 34 in black pepper, 23 in capsicum, and 24 in fennel. All the identified volatiles belonged to oxides/phenols/ethers, esters, ketones, alcohols, sesquiterpene and monoterpene hydrocarbons. Oxides/phenol/ethers were detected at high levels in all tested spices at ca. 44, 28.2, 48.8, 61.1%, in bay leaves, black pepper, capsicum, and fennel, respectively of the total blend and signifying their typical use as spices. Total oxides/phenol/ethers showed an increase in bay leaf upon exposure to γ-radiation from 44 to 47.5%, while monoterpene hydrocarbons were enriched in black pepper upon autoclaving from 11.4 in control to reach 65.9 and 82.6% for high dose and low dose of autoclaving, respectively. Cineole was detected in bay leaf at 17.9% and upon exposure to autoclaving at high dose and γ-radiation (both doses) its level increased by 29-31%. Both autoclaving and γ-radiation distinctly affected aroma profiles in examined spices. Further, volatile variations in response to processing were assessed using multivariate data analysis (MVA) revealing distinct separation between autoclaved and γ-radiated samples compared to control. Both autoclaving at 115 °C for 15 min and radiation at 10 kGy eliminated detected bioburden in all tested spices i.e., reduced the microbial counts below the detection limit (< 10 cfu/g).


Assuntos
Foeniculum , Piper nigrum , Compostos Orgânicos Voláteis , Cromatografia Gasosa-Espectrometria de Massas/métodos , Odorantes/análise , Fenol/análise , Microextração em Fase Sólida/métodos , Quimiometria , Especiarias , Monoterpenos/análise , Éteres , Óxidos , Compostos Orgânicos Voláteis/análise
10.
Spectrochim Acta A Mol Biomol Spectrosc ; 312: 124066, 2024 May 05.
Artigo em Inglês | MEDLINE | ID: mdl-38428213

RESUMO

The Coronavirus Disease 2019 (COVID-19) pandemic, caused by the severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2), has required the search for sensitive, rapid, specific, and lower-cost diagnostic methods to meet the high demand. The gold standard method of laboratory diagnosis is real-time reverse transcription polymerase chain reaction (RT-PCR). However, this method is costly and results can take time. In the literature, several studies have already described the potential of Fourier transform infrared spectroscopy (FTIR) as a tool in the biomedical field, including the diagnosis of viral infections, while being fast and inexpensive. In view of this, the objective of this study was to develop an FTIR model for the diagnosis of COVID-19. For this analysis, all private clients who had performed a face-to-face collection at the Univates Clinical Analysis Laboratory (LAC Univates) within a period of six months were invited to participate. Data from clients who agreed to participate in the study were collected, as well as nasopharyngeal secretions and a saliva sample. For the development of models, the RT-PCR result of nasopharyngeal secretions was used as a reference method. Absorptions with high discrimination (p < 0.001) between GI (28 patients, RT-PCR test positive to SARS-CoV-2 virus) and GII (173 patients who did not have the virus detected in the test) were most relevant at 3512 cm-1, 3385 cm-1 and 1321 cm-1 after 2nd derivative data transformation. To carry out the diagnostic modeling, chemometrics via FTIR and Discriminant Analysis of Orthogonal Partial Least Squares (OPLS-DA) by salivary transflectance mode with one latent variable and one orthogonal signal correction component were used. The model generated predictions with 100 % sensitivity, specificity and accuracy. With the proposed model, in a single application of an individual's saliva in the FTIR equipment, results related to the detection of SARS-CoV-2 can be obtained in a few minutes of spectral evaluation.


Assuntos
COVID-19 , Humanos , COVID-19/diagnóstico , SARS-CoV-2 , Saliva , Quimiometria , Espectrofotometria Infravermelho , Sensibilidade e Especificidade
11.
Spectrochim Acta A Mol Biomol Spectrosc ; 312: 124089, 2024 May 05.
Artigo em Inglês | MEDLINE | ID: mdl-38428212

RESUMO

Seed vigor is an essential quality evaluation index for seed selection. However, accurately detecting the vigor of a single corn seed is challenging. In this study, we constructed a single-fiber spatially resolved detection device using visible/near-infrared spectroscopy to investigate the patterns and correlations between spatially resolved spectroscopy (SRS) at 500-1000 nm and seed vigor. The device collected spectral data at a light source-detector distance of 5-6.6 mm on the embryo side (S1) and endosperm side (S2) of the corn seeds. The proposed spectral ratio method based on SRS and spectral combination analysis achieved an improvement in the detection accuracy of different corn seed vigor. Modeling by SG-CARS-PLSDA using the ratio method showed further improvement in the prediction ability. The highest accuracy for both S1 and S2 in the Zhengdan 958 variety was 91.67 %, while those of S1 and S2 for the Shaandan 650 variety were 86.67 % and 88.33 %, respectively. In addition, SRS was found to be more advantageous in S2 acquisition, verifying the potential of SRS in the non-destructive testing of seed vigor. This provides a favorable reference for the comprehensive evaluation of other internal quality indices of seeds.


Assuntos
Espectroscopia de Luz Próxima ao Infravermelho , Zea mays , Espectroscopia de Luz Próxima ao Infravermelho/métodos , Zea mays/química , Quimiometria , Sementes/química
12.
Sci Rep ; 14(1): 2809, 2024 02 02.
Artigo em Inglês | MEDLINE | ID: mdl-38307932

RESUMO

Microalgae species are of economic importance regarded as "green gold" being rich in bioactive compounds. Spirulina and Chlorella are the most popular microalgal species and are marketed as healthy food supplements. At the same time, Amphora holds potential as a source of healthy lipids and essential fatty acids. Yet, there are considerable variations in their reported chemical composition, and less is known about their compositional differences. A multiplexed metabolomic approach was adopted for the quality control (QC) of Spirulina supplements and to compare its constitutive metabolome to Chlorella and Amphora. The adopted protocol comprised gas chromatography-mass spectrometry (GC-MS), ultra-high performance liquid chromatography coupled with high-resolution tandem mass spectrometry (UPLC-HRMS/MS), and ultraviolet-visible spectrophotometry (UV/Vis) for mapping their primary and secondary metabolome. Interestingly, UPLC-HRMS/MS analysis delineated the abundance of fatty acids in Amphora versus glycolipids enrichment in Spirulina, and porphyrins were the main pigments identified in Spirulina, with scarce occurrence in Chlorella. Orthogonal projections to latent structures discriminant analysis (OPLS-DA) analysis of GC-MS data set revealed palmitic acid, 3-mannobiose, and glyceryl-glycoside as being most enriched in Spirulina, versus sucrose and leucine in Chlorella and Amphora, respectively. Despite being of low discriminatory potential, UV/Vis OPLS-DA modeling showed that Spirulina was distinguished with the UV absorbances of carotenoids and chlorophyll pigments, as indicated by its OPLS-DA derived S-plot. Our study provides a QC approach for the analysis of the microalgal species and poses alternative spectral and compositional markers for their discrimination.


Assuntos
Chlorella , Microalgas , Spirulina , Chlorella/química , Spirulina/química , Quimiometria , Suplementos Nutricionais
13.
Naturwissenschaften ; 111(1): 9, 2024 Feb 11.
Artigo em Inglês | MEDLINE | ID: mdl-38342817

RESUMO

This article presents an attempt to discriminate between human male and female hair samples using a single strand of scalp hair. The methodology involves the non-destructive application of ATR-FTIR spectroscopy coupled with chemometric analysis. A total of 96 hair samples, evenly distributed between 48 male and 48 female volunteers from India, were collected. Spectral analysis revealed subtle differences between the two groups, and reliance on visual interpretation might introduce biasness. To avoid subjective biases, chemometric techniques such as principal component analysis (PCA) and partial least square-discriminant analysis (PLS-DA) were employed for enhanced data visualization and separation. PCA results revealed that the first 10 principal components accounted for 93% of the total variance, with three significant PCs. The PLS-DA model demonstrated a remarkable sensitivity and specificity in sex discrimination from hair samples, establishing its efficacy as a robust classification tool. Furthermore, the proposed model exhibited 100% accuracy in predicting unknown samples, underscoring its potential applicability in real-world scenarios. These outcomes affirm the viability of our approach for non-invasive classification of human male and female hair based on single-strand scalp hair analysis.


Assuntos
Quimiometria , Cabelo , Humanos , Masculino , Feminino , Espectroscopia de Infravermelho com Transformada de Fourier/métodos , Análise Discriminante , Cabelo/química , Análise de Componente Principal , Proteínas Mutadas de Ataxia Telangiectasia/análise
14.
Food Res Int ; 180: 114053, 2024 Mar.
Artigo em Inglês | MEDLINE | ID: mdl-38395547

RESUMO

Turnip (Brassica rapa var rapa L.) leaves are a rich source of versatile bioactive phytochemicals with great potential in the food and herbal industries. However, the effect of drying on its constituents has never been studied before. Hereto, three drying techniques were compared, namely, lyophilization (LY), vacuum oven (VO), and shade drying (SD). Chemical profiling utilizing liquid chromatography-quadrupole time-of-flight tandem mass spectrometry (LC-QTOF-MS/MS) combined with chemometrics showed the different impacts of the drying methods on the phytochemical composition of the alcoholic leaf extracts. Unsupervised principal component analysis (PCA) and supervised partial least squares-discriminant analysis (PLS-DA) of the LC-QTOF-MS/MS data showed distinct distant clustering across the three drying techniques. Loading plots and VIP scores demonstrated that sinapic acid, isorhamnetin glycosides, and sinapoyl malate were key markers for LY samples. Meanwhile, oxygenated and polyunsaturated fatty acids were characteristic for SD samples and oxygenated polyunsaturated fatty acids and verbascoside were characteristic for VO samples. LY resulted in the highest total phenolics (TP) and total flavonoid (TF) contents followed by SD and VO. LY and SD samples had much higher antioxidant activity than VO measured by 2,2-diphenyl-1-picrylhydrazyl (DPPH), oxygen radical absorbance capacity (ORAC), and iron metal chelation assays. According to the anticancer activity, the drying methods were ranked in descending order as SD > LY â‰« VO when tested against colon, breast, liver, and lung cancer cell lines. Among the identified compounds, flavonoids and omega-3 fatty acids were key metabolites responsible for the anticancer activity as revealed by partial least squares (PLS) regression and correlation analyses. In conclusion, compared to LY, SD projected out as a cost-effective drying method without compromising the phytochemical and biological activities of Brassica greens. The current findings lay the foundation for further studies concerned with the valorization of Brassica greens.


Assuntos
Antioxidantes , Brassica , Antioxidantes/análise , Espectrometria de Massas em Tandem , Brassica/metabolismo , Quimiometria , Cromatografia Líquida , Flavonoides/análise , Fenóis/análise , Compostos Fitoquímicos/farmacologia , Ácidos Graxos Insaturados
15.
BMC Complement Med Ther ; 24(1): 76, 2024 Feb 05.
Artigo em Inglês | MEDLINE | ID: mdl-38317130

RESUMO

BACKGROUND: The genus Melaleuca (Myrtaceae) comprises dozens of essential oil (EO)-rich species that are appreciated worldwide for their various medicinal values. Additionally, they are renowned in traditional medicine for their antimicrobial, antifungal, and other skin-related activities. The current study investigated the chemical profile and skin-related activities of volatile constituents derived from M. subulata (Cheel) Craven (Synonym Callistemon subulatus) leaves cultivated in Egypt for the first time. METHODS: The volatile components were extracted using hydrodistillation (HD), headspace (HS), and supercritical fluid (SF). GC/MS and Kovat's retention indices were implemented to identify the volatile compounds, while the variations among the components were assessed using Principal Component Analysis and Hierarchical Cluster Analysis. The radical scavenging activity was assessed using 2,2-diphenyl-1-picrylhydrazyl (DPPH), oxygen radical absorbance capacity (ORAC) and ß-carotene assays. Moreover, the anti-aging effect was evaluated using anti-elastase, and anti-collagenase, while the antimicrobial potential was deduced from the agar diffusion and broth microdilution assays. Lastly, the molecular docking study was executed using C-docker protocol in Discovery Studio 4.5 to rationalize the binding affinity with targeted enzymes. RESULTS: The SF extraction approach offered the highest EO yield, being 0.75%. According to the GC/MS analysis, monoterpene hydrocarbons were the most abundant volatile class in the HD oil sample (54.95%), with α-pinene being the most copious component (35.17%). On the contrary, the HS and SF volatile constituents were pioneered with oxygenated monoterpenes (72.01 and 36.41%) with eucalyptol and isopulegone being the most recognized components, representing 67.75 and 23.46%, respectively. The chemometric analysis showed segregate clustering of the three extraction methods with α-pinene, eucalyptol, and isopulegone serving as the main discriminating phytomarkers. Concerning the bioactivity context, both SF and HD-EOs exhibited antioxidant effects in terms of ORAC and ß-carotene bleaching. The HD-EO displayed potent anti-tyrosinase activity, whereas the SF-EO exhibited significant anti-elastase properties. Moreover, SF-EO shows selective activity against gram-positive skin pathogens, especially S. aureus. Ultimately, molecular docking revealed binding scores for the volatile constituents; analogous to those of the docked reference drugs. CONCLUSIONS: M. subulata leaves constitute bioactive volatile components that may be indorsed as bioactive hits for managing skin aging and infection, though further in vivo studies are recommended.


Assuntos
Anti-Infecciosos , Monoterpenos Bicíclicos , Monoterpenos Cicloexânicos , Melaleuca , Myrtaceae , Óleos Voláteis , Melaleuca/química , Eucaliptol , Simulação de Acoplamento Molecular , beta Caroteno , Quimiometria , Staphylococcus aureus , Óleos Voláteis/farmacologia , Óleos Voláteis/química , Anti-Infecciosos/farmacologia , Monoterpenos/farmacologia
16.
Food Res Int ; 178: 113957, 2024 Feb.
Artigo em Inglês | MEDLINE | ID: mdl-38309877

RESUMO

The search for knowledge related to the Pitaya (Hylocereus polyrhizus [F.A.C. Weber] Britton & Rose, family Cactaceae) is commonly due to its beneficial health properties e aesthetic values. But process to obtain pitaya pulp is a first and important step in providing information for the subsequent use of this fruit as colorant, for example. Therefore, the effects of the pulping process on the metabolomic and chemometric profile of non-volatile compounds of pitaya were assessed for the first time. The differences in metabolic fingerprints using UPLC-QTOF-MSE and multivariate modeling (PCA and OPLS-DA) was performed in the following treatments: treatment A, which consists of pelled pitaya and no ascorbic acid addition during pulping; treatment B, use of unpelled pitaya added of ascorbic acid during pulping; and control, unpelled pitaya and no ascorbic acid addition during pulping. For the metabolomic analysis, UPLC-QTOF-MSE shows an efficient method for the simultaneous determination of 35 non-volatile pitaya metabolites, including isorhamnetin glucosyl rhamnosyl isomers, phyllocactin isomers, 2'-O-apiosyl-phylocactin and 4'-O-malonyl-betanin. In addition, the chemometric analysis efficiently distinguished the metabolic compounds of each treatment applied and shows that the use of unpelled pitaya added of ascorbic acid during pulping has an interesting chemical profile due to the preservation or formation of compounds, such as those derived from betalain, and higher yields, which is desirable for the food industry.


Assuntos
Cactaceae , Quimiometria , Cromatografia Líquida de Alta Pressão , Cactaceae/química , Ácido Ascórbico/metabolismo
17.
Food Res Int ; 178: 113961, 2024 Feb.
Artigo em Inglês | MEDLINE | ID: mdl-38309915

RESUMO

This investigation delves into the dynamic metabolic shifts within barley grains during the roasting process, employing UPLC-QqQ-MS/MS analysis. The complex spectrum of metabolites before and after roasting is revealed. The resulting data, unveils substantial transformations in chemical composition during roasting. A total of 62 chromatographic peaks spanning phenolic compounds, flavones, Millard Reaction Products, amino acids, lignans, vitamins, folates, and anthocyanins were annotated. Leveraging UPLC-QqQ-MS/MS analysis, we scrutinized the intricate metabolite profile before and after roasting where the roasting process was found to trigger dynamic changes across diverse metabolite classes particularly Millard Reaction Products, produced through the Maillard reaction, with dihydro-5-methyl-5H-cyclopentapyrazine, maltol and hydroxy maltol emerging as discerning markers of roasting progression. Amino acids and sugars showed degradation, while beta-glucan, a signature barley sugar, experienced notable decline. Folate derivatives witnessed pronounced reduction, aligning with the heat sensitivity of folates. Harnessing the power of multivariate data analysis, the consequences of roasting materialize through distinct clusters in PCA and OPLS-DA plots. Noteworthy, roasting duration governs the trajectory of metabolic divergence, culminating in the identification of roasting-specific markers. Epigallocatechin, procyanidin B, 10-HCO-H4 folate, and hordatine A emerge as pivotal discriminators. Orthogonal Projection to Latent Structure (OPLS) analysis linked anti-inflammatory activity with 30-min, 1-hour, and 1.5-hour roasted samples, with hordatine B in addition to some Millard Reaction Products being correlated with pro-inflammatory marker downregulation.. This study encapsulates the intricate metabolic metamorphosis ignited by roasting in barley grains, offering a holistic comprehension of their potential health-enhancing attributes. Key metabolites act as poignant indicators of these transformations, substantiating the complex interplay between roasting and the barley grain metabolome.


Assuntos
Hordeum , Hordeum/química , Cromatografia Líquida de Alta Pressão , Espectrometria de Massas em Tandem , Antocianinas/análise , Quimiometria , Aminoácidos/análise , Ácido Fólico
18.
Food Res Int ; 178: 114001, 2024 Feb.
Artigo em Inglês | MEDLINE | ID: mdl-38309925

RESUMO

In recent years the consumption of edible flowers has gained new popularity, and their use seems destined to grow thanks to their potential as functional elements and their ability to impart aroma to traditional foods. In this study, the volatile profile of several edible flowers was investigated to identify characteristic compounds to be used as product markers. 85 samples belonging to four cultivars were analyzed by HS-SPME/GC-MS. A PLS-DA was used to build a model capable of differentiating the investigated classes. The resulting model correctly predicted over 95% of the validation samples, highlighting a significant difference between the four types of edible flowers. The VIP analysis highlighted 29 compounds relevant for the characterization of different flowers, many of which were biologically active. The study aims to broaden the framework of objectively measurable tools useful for enhancing the qualitative peculiarity of one product compared to another and offering growth opportunities to emerging food chains.


Assuntos
Odorantes , Compostos Orgânicos Voláteis , Cromatografia Gasosa-Espectrometria de Massas/métodos , Odorantes/análise , Microextração em Fase Sólida/métodos , Quimiometria , Compostos Orgânicos Voláteis/análise , Flores/química
19.
Food Chem ; 442: 138604, 2024 Jun 01.
Artigo em Inglês | MEDLINE | ID: mdl-38306767

RESUMO

Katsuobushi, a smoked, dried skipjack tuna, is a traditional Japanese food additive with a unique flavor and taste. Gas chromatography mass spectrometry (GC-MS), fourier transform infrared (FTIR), and ultraviolet-visible-near infrared spectroscopy (UV-Vis-NIR) combined with chemometric methods were evaluated the quality of katsuobushi according to the number of smoking treatments. Using GC-MS, 46 metabolites were identified and five metabolites were selected as key compounds. All samples were classified according to their smoking number via principal component analysis (PCA), partial least squares-discriminate analysis (PLS-DA) and hierarchical cluster analysis (HCA) of the FTIR and NIR spectra. Partial least squares regression (PLSR) analysis revealed that the FTIR and NIR spectra were highly correlated with the metabolites by GC-MS. These results demonstrated the potential of using the FTIR and NIR spectroscopy combined with chemometrics to assess the quality of katsuobushi based on the smoking treatments, with NIR spectroscopy showed particularly promising.


Assuntos
Quimiometria , Espectroscopia de Luz Próxima ao Infravermelho , Espectroscopia de Luz Próxima ao Infravermelho/métodos , Espectroscopia de Infravermelho com Transformada de Fourier/métodos , Análise por Conglomerados , Fumar , Análise dos Mínimos Quadrados
20.
J Pharm Biomed Anal ; 241: 116003, 2024 Apr 15.
Artigo em Inglês | MEDLINE | ID: mdl-38301576

RESUMO

Rhubarb, a widely used traditional Chinese medicine (TCM), is primarily used for purging in practice. It is derived from the dried roots and rhizomes of R. tanguticum Maxim. ex Balf. (RT), Rheum officinale Baill. (RO) and R. palmatum L. (RP). To date, although the three varieties of rhubarb have been used as the same medicine in clinical, studies have found that they have different chemical compositions and pharmacological effects. To ensure the stability of rhubarb for clinical use, a simple and effective method should be built to compare and discriminate three varieties of rhubarb. Here, ultra-performance liquid chromatography-diode array detection (UPLC-DAD) fingerprints combined with chemometric methods were developed to evaluate and discriminate 29 batches of rhubarb. Similarity evaluation, hierarchical cluster analysis (HCA) and principal component analysis (PCA) showed that the chemical constituents of the three varieties of rhubarb were significantly different, and the three varieties could be effectively distinguished. Finally, all the 14 common peaks were identified by ultra-performance liquid chromatography coupled with quadrupole-time-of-flight mass spectrometry (UPLC-Q-TOF-MS). In this research, the developed UPLC fingerprints offer a simple, reliable and specific approach for distinguishing different varieties of rhubarb. This research aims to promote the scientific and appropriate clinical application of rhubarb from three varieties.


Assuntos
Medicamentos de Ervas Chinesas , Rheum , Rheum/química , Cromatografia Líquida de Alta Pressão/métodos , Quimiometria , Espectrometria de Massas , Medicina Tradicional Chinesa , Medicamentos de Ervas Chinesas/química
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