Chemometric Profiling Research Articles

Calotropis procera and the Pharmacological Properties of Its Aqueous Leaf Extract: A Review.

Calotropis procera (C. procera) is a versatile plant often used for fuel, fodder, wood, fiber, phytoremediation, medicine, and synthesis of nanoparticles. Its ability to tolerate abiotic stresses and its morphophysiological adaptation have made it popular worldwide. Currently, it is identified as an environmental weed across the world. C. procera owes itstherapeutic qualitiesto the secondary metabolites like tannins, alkaloids, and phenols present in it. New synthetic drugs are being formulated by using these secondary metabolites as a prototype. This review aimed to provide a summary of the chemometric profile, toxicity, and pharmacological activities of the aqueous leaf extract of C. procera based on the current literature.

UPLC-QTOF-MSE based metabolomics and chemometrics study of the pitaya processing

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.

Advanced phytochemistry and chemo-metric profiling of the bioactive medicinal components of n-hexane seed extract of Xylopia aethiopica using FTIR and GC-MS techniques

Advanced phytochemistry and chemo-metric profiling of the bioactive medicinal components of n-hexane seed extract of Xylopia aethiopica using FTIR and GC-MS techniques

Advanced phytochemistry and chemo-metric profiling of the bioactive medicinal components of n-hexane seed extract of Xylopia aethiopica using FTIR and GC-MS techniques

The use of herbal medicine has achieved global success as an ethno-medicine, yet there are lots of drawbacks in their commercial value and wide acceptance due to poor regulation and standardization. Present study aims to chemo-metrically characterize the phyto-chemical principles present in the n-hexane seed extracts of Xylopia aethiopica using chromatographic and spectroscopic methods. The crude n-hexane extracts were analyzed using Fourier Transform Infrared Spectroscopy (FTIR) model 8400S and GC-MS (Model-QP 2010 plus Spec). The identification of compounds was done using NIST ver.2.0-year 2005 Library. The biological activity are based on Dr. Duke’s phytochemical and ethno-botanical databases. The FTIR revealed functional groups such as alkenes, alkanes, alcohols, aromatic rings as well as fatty acids. The GC-MS revealed phyto-compounds such as alpha-Terpineol, alpha-cubabene, pinocarvone, copaene and alpha-muurolene. The presence of these vital phytochemicals with excellent pharmacological activity may explain their usage in traditional medicine.

Potential toxicity of wild Ipomoea ingested by schoolchildren in remote Northeastern Thailand

Background: Natural plant toxins can cause food poisoning upon intentional or unintentional consumption of wild plants. Some toxic wild plants can be mistaken for edible species because of their morphological resemblance. This study examined a poisoning case report of schoolchildren who consumed a steamed tuberous root of wild Ipomoea, misidentified as I. mauritiana, and experienced gastrointestinal toxicity. Objectives: This study aimed to identify the tuberous root of wild Ipomoea using the internal transcribed spacer (ITS) region as a DNA barcode and characterize compounds obtained using gas chromatography-mass spectrometry (GC-MS). Materials and methods: DNA was extracted from fresh and cooked samples of the storage root. PCR amplification and DNA sequencing of the entire ITS region were performed. FastTree and maximum likelihood analyses were used to obtain phylogenetic trees of the Ipomoea species. Root extracts were prepared for GC-MS analysis, and potentially harmful phytochemicals responsible for poisonous plant exposure were predicted based on a well-established plant toxin database. Results: ITS phylogeny showed a close relationship between wild toxic Ipomoea and edible I. mauritiana. The chemometric profile obtained from GC-MS analysis of the root extracts revealed the presence of 31 phytochemicals. Among them, two putatively toxic compounds identified were β-amyrin and coumarin. Conclusion: Misidentification of the wild poisonous plant reported herein resulted in toxic plant ingestion. Although most poisonous plant exposures are not life threatening, measures should be taken to ensure the safety of the general public.

In Vitro Antioxidant, Antihyperglycemic and Antiglycation Properties of Bulbs, Flower Buds and Flowers Extracts of Lilium Species and their Chemometric Profiling

In Vitro Antioxidant, Antihyperglycemic and Antiglycation Properties of Bulbs, Flower Buds and Flowers Extracts of Lilium Species and their Chemometric Profiling

Comprehensive Quality Evaluation of the Root Bark of Morus alba L. Based on High-Performance Liquid Chromatography Fingerprinting and Chemometric Analyses.

The quality of the root bark of Morus alba L. (SBP) herbs currently circulating in the market is variable. In order to ensure clinical effectiveness, a high-performance liquid chromatography (HPLC) fingerprinting method combined with chemical pattern recognition should be established to control the quality of SBP herbs. The differences of 23 batches of SBP were analyzed by exploratory cluster analysis based on shared fingerprint peak data, and the results indicated that the processing method to remove the cork layer from SBP materials is an important influencing factor on SBP quality. Principal component analysis indicated that SBP samples with the cork layer removed can be clearly distinguished from samples without cork layer removal. The potential chemical markers (kuwanon G, morusin and oxyresveratrol) were screened by partial least squares discriminant analysis. Finally, the contents of the main components were determined, indicating that the processing method of SBP materials can affect content of bioactive ingredients and that cork layer removal leads to a more uniform chemometric profile. The HPLC-based chemometrics approach described here will support the development of quality standards in SBP products.

Chemometric Profiling and Bioactivity of Verbena (Aloysia citrodora) Methanolic Extract from Four Localities in Tunisia.

This research aimed to study the chemical composition of Aloysia citrodora methanolic extract and its biological activities as an antioxidant, and its antibacterial, antifungal and anti-inflammatory activities based on four bioclimatic collection stages. The contents of total phenols, total flavonoids and total tannins were determined. Nine phenolic compounds were identified by LC-DAD–ESI-MS/MS. The major compound was acteoside, a phenylpropanoid which represented about 80% of the methanolic fraction in the various regions. The antioxidant activities of different locations were measured by different analytical assays, such as DPPH, ABTS and iron reducing power. The results showed that phenolic compounds and antioxidant activities varied with climatic and environmental factors. Moreover, there was a significant dependency between regions and biological activities. The use of a principal component analysis showed that there was a close relationship among phenylpropanoids, phenolic compounds and the studied biological activities.

Gas chromatographic methods coupled to mass spectrometry detection of leaf extracts of Symplocos racemosa Roxb.

Abstract Symplocos racemosa Roxb., belonging to the family Symplocaceae, is an important medicinal plant. Chemometric profile of chloroform, methanol and ethanol leaf extracts of S. racemosa were performed by hyphenated gas chromatography mass spectrometry (GC/MS) technique. Chemometric profile of leaf extracts revealed the presence of 57 phyto-chemotypes, among them, Erucylamide (15.94%), Vitamin E (8.26%), 10-Heneicosene (8.97%), n-Hexadecanoic acid (5.21%), 1-Heneicosyl formate (5.11%), Tetracosanol (5.36%), 2,4-Hexanedione, 5,5-dimethyl- (11.94%), Linoleic acid (19.30%), Dibutyl phthalate (8.8%) and (Z)-9-Octadecenamide (19.33%) were found to be present in major amount. Eventually, in the present study we have found phenol, alcohol, ketone, alkane and ester as the major group of phytochemotypes in the different leaf extracts of S. racemosa. All these compounds identified by GC/MS analysis were further investigated for their biological activities and it was found that they possess a diverse range of positive pharmacological actions. In future, isolation of individual phyto-chemotypes and subjecting them to biological activity will definitely prove fruitful results in designing a novel drug.

Evaluation of 3-Methylbutanoic Acid Methyl Ester as a Factor Influencing Flavor Cleanness in Arabica Specialty Coffee

This paper reports on the chemical compounds in arabica coffee beans with a high Specialty Coffee Association (SCA) cupping score, especially those in specialty coffee beans. We investigated the relationship between the chemical compounds and cupping scores by considering 16 types of Coffea arabica (arabica coffee) beans from Guatemala (SCA cupping score of 76.5–89.0 points). Non-targeted gas chromatography-mass spectrometry-based chemometric profiling indicated that specialty beans with a high cupping score contained considerable amounts of methyl-esterified compounds (MECs), including 3-methylbutanoic acid methyl ester (3-MBM), and other fatty acid methyl esters. The effect of MECs on flavor quality was verified by spiking the coffee brew with 3-MBM, which was the top-ranked component, as obtained through a regression model associated with cupping scores. Notably, 3-MBM was responsible for the fresh-fruity aroma and cleanness of the coffee brew. Although cleanness is a significant factor for specialty beans, the identification of compounds that contribute to cleanness has not been reported in previous research. The chemometric profiling approach coupled with spiking test validation will improve the identification and characterization of 3-MBM commonly found in arabica specialty beans. Therefore, 3-MBM, either alone or together with MECs, can be used as a marker in coffee production.

Vitagenic Effect of Specific Bioactive Fractions of Rhodiola with Trachurus sp. Extract Against Oxidative Stress-Induced Aging in Human Amnion Derived Epithelial Cell Line: In View of a Novel Senolytic

Rhodiola rosea is a herb that has been used in traditional medicine for several years, and LF is a class of lipoproteins derived from the fish Trachurus sp. (LF-T), which exhibits known anti-inflammatory activity. Investigating the anti-aging effect of Rhodiola specific bioactive fractions cluster in combination with LF-T (R-L compound) in H2O2 mediated oxidative stress-induced human amnion derived epithelial cell line - FL cells as normal human cell line. FL cells were treated with H2O2 to induce cellular aging, followed by treatment of the RL compound to study its anti-aging characteristics. Based on the proliferation rate, 0.05% and 0.1% concentration of R-L compound was determined using MTT assay. Anti-aging and anti-oxidant assays, ABTS, DPPH, Hyaluronidase activity Nitric Oxide, Lipid Peroxidase, and Superoxide Dismutase were performed. qPCR for anti-aging genes and matrix metalloproteinase genes were analyzed. FL cells treated with R-L compound exhibited increased proliferation rate and free-radical reduction. Decreased Hyaluronidase enzyme activity and regulation of genes such as SIRT1, KLOTHO, SERPINA 6, MMP 9, and MMP 2 expression depicted the anti-aging role of the R-L compound. Chemometric profiling of the R-L compound revealed that aromatic compounds and unsaturated fatty acids along with their derivatives, were present predominantly, which might have attributed to the potent oxidative stress impeded aging activity. Specific Bioactive Fractions of Rhodiola in combination with LF-T obtained from Trachurus sp. involve in the regulation of aging genes and might be a novel approach to prevent the cells from oxidative stress damage and also it might avert the aging of cells.

Dual herbal combination of Withania somnifera and five Rasayana herbs: A phytochemical, antioxidant, and chemometric profiling

BackgroundTraditional medicine adequately emphasis plant resources for addressing a wide variety of human ailments by utilizing the naturally occurring phytoconstituents; in particular medicinal plants or parts of plants in combination have prodigious antioxidant potentials. ObjectiveThe present study aims to analyze methanolic extract of W. somnifera (W) individually, and in dual combination with five Rasayana herbs P. emblica - (W:P), B. monnieri - (W:B), T. sinensis - (W:T), O. basilicum - (W:O), A. racemosus - (W:A) in three dual ratios [4:1, 1:1, and 1:4]. The efficacy of the combinations is assessed based on their chemometric profiling. Material and methodsA total of 15 dual combinatorial methanolic extracts together with W. somnifera were evaluated for their preliminary phytochemical profiles, antioxidant potentials using DPPH and FRAP assays. Five dual samples were selected and analyzed for High-Performance Thin-Layer Chromatography (HPTLC) image-based chemometric profiling followed by Principal Component Analysis (PCA) and Hierarchical Cluster Analysis (HCA)-Heatmaps. ResultsQualitative phytochemical analysis of combinatorial extracts exhibited a richness for a variety of phytoconstituents. The antioxidant activity was significantly higher for DPPH IC50 (μg/mL): W = 11.56 ± 3.69; W:P/1:4 = 7.89 ± 1.52; W:O/1:4 = 8.995 ± 2.64 and FRAP (μM FeE/g): W = 4.56 ± 0.54; W:P/1:4 = 138.34 ± 9.25; W:O/1:4 = 15.32 ± 1.64. Chemometric data acquisition displayed improved secondary metabolite close cluster combination with W:O/1:4 and W:P/1:4 than W. somnifera (W) alone. ConclusionThe dual herbal combinatorial study revealed that the methanolic combinatorial extracts phytoconstituents correlated with an increase in the antioxidant potential and would serve as a promising source for phytomedicine.

Chemometric Profile of Calotropis gigantea and its Antioxidant Activity through Bioactive Compounds from Latex, Leaves and Flower Extracts

In present study, antioxidant effect was compared among latex, leaf and flower extract of Calotropis gigantea and is first report on comparing the chemometric profiling of various parts of C. gigantea. Ethanol and chloroform extracts of C. gigantea revealed the presence of 28 different chemotypes in latex, 27 in leaves and 32 in flowers. Major phtyochemicals present were of which fatty acid ethyl esters, fatty alcohols, terpenes, coumarins and carbocycles. C. gigantea leaf extract recorded 78% of 2,2-diphenyl-1-picrylhydrazyl (DPPH) scavenging activity and IC50 values of 14.44, 6.74 and 21.35 μg/mL were observed for latex, leaves and flower extracts respectively. For 2,2′-azinobis-(3- ethylbenzthiazolin-6-sulfonic acid) [ABTS+] assay, IC50 values ranged between 6.74 and 21.25 μg/mL by various components of C. gigantea. The results represent free radical-scavenging activities of extracts of several parts of C. gigantea. The findings will definitely use in new directions in pharmacological and therapeutic investigations on C. gigantea latex, leaves and flowers.

Chemometric approaches for postharvest quality tracing of cocoa: An efficient method to distinguish plant material origin

The aim of this study was to compare the quality of a mixture of cocoa harvested and fermented in three subregions of Antioquia (Colombia), from the chemometric profile based on multivariate statistical analysis. A mixture of clones CCN-52, ICS-1, FLE-2, and FEC-2 harvested in Bajo Cauca, Uraba and Magdalena Medio were subjected to a spontaneous fermentation. The characterization of raw and well-fermented cocoa was performed through 38 parameters, and results were compared by a Principal Component Analysis (PCA) and a Cluster Analysis (CA), followed by a Principal Factors Analysis (PFA- CA). The CA showed that there are differences among subregions only in raw cocoa from Bajo Cauca. PCA allowed identifying the variability between raw and fermented cocoa in a representative way and these results were consistent with the chemical profile. Besides, the number of parameters to differentiate raw cocoa from different subregions was reduced (11–13 parameters) and it was possible to characterize well fermented cocoa with only 10 parameters of 38. PFA-CA consolidated in three factors a grouping to identify the cocoa quality according to the process or interest of the sensory or functional properties. Factor 1 (cocoa quality indicators with functional properties), Factor 2 (indicators of quality of the beginning of fermentation) and Factor 3 (indicators of quality of well-fermented cocoa) each one with a weight of 39, 35 and 26 respectively.

In-Depth Two-Year Study of Phenolic Profile Variability among Olive Oils from Autochthonous and Mediterranean Varieties in Morocco, as Revealed by a LC-MS Chemometric Profiling Approach.

Olive oil phenolic fraction considerably contributes to the sensory quality and nutritional value of this foodstuff. Herein, the phenolic fraction of 203 olive oil samples extracted from fruits of four autochthonous Moroccan cultivars (“Picholine Marocaine”, “Dahbia”, “Haouzia” and “Menara”), and nine Mediterranean varieties recently introduced in Morocco (“Arbequina”, “Arbosana”, “Cornicabra”, “Frantoio”, “Hojiblanca”, “Koroneiki”, “Manzanilla”, “Picholine de Languedoc” and “Picual”), were explored over two consecutive crop seasons (2012/2013 and 2013/2014) by using liquid chromatography-mass spectrometry. A total of 32 phenolic compounds (and quinic acid), belonging to five chemical classes (secoiridoids, simple phenols, flavonoids, lignans and phenolic acids) were identified and quantified. Phenolic profiling revealed that the determined phenolic compounds showed variety-dependent levels, being, at the same time, significantly affected by the crop season. Moreover, based on the obtained phenolic composition and chemometric linear discriminant analysis, statistical models were obtained allowing a very satisfactory classification and prediction of the varietal origin of the studied oils.

Chemometric profile & antimicrobial activities of leaf extract of Calotropis procera and Calotropis gigantea

Calotropis procera and Calotropis gigantea are medicinal plant having therapeutic value. The leaf extracts of C. procera have been investigated, its pharmacological actions in detail and leaf extracts of C. gigantea were not studied till date. The objective of present work was to find the bioactive constituents present in the ethanolic leaf extract of C. procera and C. gigantea to evaluate their antibacterial and anifungal activities. The major phytochemical groups in C. procera ethanolic leaf extracts were fatty acid ethyl ester (21.36%), palmitic acid ester (10.24%), linoleic acid (7.43%) and amino acid (8.10%) respectively, whereas ethanolic leaf extracts of C. gigantea contain palmitic acid (46.01%), diterpene (26.53%), triterpene (17.39%), linoleic acid (5.13%) as the major phytochemical groups. Ethanol extract of C. procera leaves showed the highest inhibition (11 mm) against Escherichia coli, while ethanolic extract of C. gigantea leaves inhibited Klebsiella (20 mm). These findings will use in new directions in pharmacological investigations.

Chemometric Profile of Curcuma longa L. Towards Standardization of Factors for High Essential Oil Yield and Quality

The quality of an herbal drug is indomitable by its important secondary metabolites. The secondary metabolites present in turmeric plant vary in quantity and phyto-constituent proportion at different growing locations. In spite of ever increasing demand of turmeric essential oil it is still not clear how the soil nutrients and environmental factors influence the quality of turmeric essential oil. The present work was conducted by cultivating a high yielding turmeric cultivar i.e., Roma at 9 different agroclimatic zones to analyse the effect of soil nutrients and environmental factors on its essential oil production and quality. Gas chromatography and mass spectrometry analysis showed wide variation in quality of leaf and rhizome essential oil across all the studied zones. Leaf and rhizome essential oil yield at different experimental zones varied from 0.37 to 1 and 0.39 to 0.7%, respectively. In leaf oil alpha phellandrene content varied from 39 to 82.35% and in rhizome oil tumerone it varied from 12.6 to 71%. Phosphorous content was the most sensitive factor for leaf and rhizome essential oil yield. Nitrogen and organic carbon were the key factors for tumerone content. Euclidian distance matrix analysis showed highest distance coefficient between zone 2 and zone 3 for leaf oil (0.92) and zone 7 and zone 9 for rhizome oil (0.91). The result suggests that essential oil yield and quality in turmeric are greatly controlled by environmental factors and soil nutrients. Thus, yield with volatile constituents can be improved through selection of growing location and proper nutrient management.

Chemometric profile of root extracts of Rhodiola imbricata Edgew. with hyphenated gas chromatography mass spectrometric technique.

Rhodiola imbricata Edgew. (Rose root or Arctic root or Golden root or Shrolo), belonging to the family Crassulaceae, is an important food crop and medicinal plant in the Indian trans-Himalayan cold desert. Chemometric profile of the n-hexane, chloroform, dichloroethane, ethyl acetate, methanol, and 60% ethanol root extracts of R. imbricata were performed by hyphenated gas chromatography mass spectrometry (GC/MS) technique. GC/MS analysis was carried out using Thermo Finnigan PolarisQ Ion Trap GC/MS MS system comprising of an AS2000 liquid autosampler. Interpretation on mass spectrum of GC/MS was done using the NIST/EPA/NIH Mass Spectral Database, with NIST MS search program v.2.0g. Chemometric profile of root extracts revealed the presence of 63 phyto-chemotypes, among them, 1-pentacosanol; stigmast-5-en-3-ol, (3β,24S); 1-teracosanol; 1-henteracontanol; 17-pentatriacontene; 13-tetradecen-1-ol acetate; methyl tri-butyl ammonium chloride; bis(2-ethylhexyl) phthalate; 7,8-dimethylbenzocyclooctene; ethyl linoleate; 3-methoxy-5-methylphenol; hexadecanoic acid; camphor; 1,3-dimethoxybenzene; thujone; 1,3-benzenediol, 5-pentadecyl; benzenemethanol, 3-hydroxy, 5-methoxy; cholest-4-ene-3,6-dione; dodecanoic acid, 3-hydroxy; octadecane, 1-chloro; ethanone, 1-(4-hydroxyphenyl); α-tocopherol; ascaridole; campesterol; 1-dotriacontane; heptadecane, 9-hexyl were found to be present in major amount. Eventually, in the present study we have found phytosterols, terpenoids, fatty acids, fatty acid esters, alkyl halides, phenols, alcohols, ethers, alkanes, and alkenes as the major group of phyto-chemotypes in the different root extracts of R. imbricata. All these compounds identified by GC/MS analysis were further investigated for their biological activities and it was found that they possess a diverse range of positive pharmacological actions. In future, isolation of individual phyto-chemotypes and subjecting them to biological activity will definitely prove fruitful results in designing a novel drug.

Analysis of Volatiles in Pinotage Wines by Stir Bar Sorptive Extraction and Chemometric Profiling

A fast, simple, cost-effective, and reliable method based on stir bar sorptive extraction (SBSE) in the headspace mode was used for the analysis of 39 volatile components in Pinotage wines. The method was sensitive, with LODs ranging from 50.0 pg/L to 281 ng/L and LOQs between 180 pg/L and 938 ng/L. Precision was between 6 and 20%. The intermediate precision was within the acceptable range. Moreover, good calibration curves with R(2) > 0.99 for all compounds were achieved. The method was successfully applied for the analysis of 87 young Pinotage wines of vintages 2005 and 2006 collected from various South African regions. To characterize the results based on vintage and origin, the obtained concentrations of the compounds were subjected to chemometric analysis. Exploratory factor analysis (FA), principal component analysis (PCA), and analysis of variance (one-way ANOVA) were consecutively done. The chemometrics approach revealed a reasonable correlation among the volatile components of these wines, as well as with respect to their year of production.