• Proceedings of the Korean Society of Applied Pharmacology
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• 2007.11a
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• pp.19-27
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• 2007

An important potential of metabolomics-based approach is the possibility to develop fingerprints of diseases or cellular responses to classes of compounds with known common biological effect. Such fingerprints have the potential to allow classification of disease states or compounds, to provide mechanistic information on cellular perturbations and pathways and to identify biomarkers specific for disease severity and drug efficacy. Metabolic profiles of biological fluids contain a vast array of endogenous metabolites. Changes in those profiles resulting from perturbations of the system can be observed using analytical techniques, such as NMR and MS. $^1H$ NMR was used to generate a molecular fingerprint of serum or urinary sample, and then pattern recognition technique was applied to identity molecular signatures associated with the specific diseases or drug efficiency. Several metabolites that differentiate disease samples from the control were thoroughly characterized by NMR spectroscopy. We investigated the metabolic changes in human normal and clinical samples using $^1H$ NMR. Spectral data were applied to targeted profiling and spectral binning method, and then multivariate statistical data analysis (MVDA) was used to examine in detail the modulation of small molecule candidate biomarkers. We show that targeted profiling produces robust models, generates accurate metabolite concentration data, and provides data that can be used to help understand metabolic differences between healthy and disease population. Such metabolic signatures could provide diagnostic markers for a disease state or biomarkers for drug response phenotypes.

• Journal of the Korean Chemical Society
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• v.51 no.2
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• pp.115-124
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• 2007

A series of α, β-unsaturated ketones are synthesized by Crossed - Aldol condensation reaction, from ecofriendly 6-methoxy-2-naphthyl ketones and substituted benzaldehydes under solvent free conditions using silica-sulfuric acid as a catalytic reagent. The yields of ketones are more than 90% and the catalyst was reusable for further run. There is no appreciable decrease in the yield of product and the activity of catalyst. These chalcones were characterized by their physical constants and spectral data (IR, 1H-, 13C-NMR and Mass). These spectral data are subjected to correlate various Hammett substituent constants with single and multiparameter correlation equations. From the results of statistical analysis the influence of electronic effects of substituents on the spectral data of the ketones were explained.

• Journal of the Korean Chemical Society
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• v.50 no.3
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• pp.183-189
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• 2006

A series of substituted styryl 4-methoxy-1-naphthyl ketones [(2E)-1-(4-methoxy-1-naphthyl)-3-phenyl-2-propen-1-ones] were synthesized using facile method of microwave assisted condensation reaction. The yield of chalcones is more than 90%. They are characterized by their physical constants, micro analysis, infrared (KBr, 4000-400 cm？1) and NMR both 1H and 13C spectral data. From infrared spectra, the s-cis and s-trans stretching vibrations of carbonyl group, from NMR spectra the ethylenic proton and carbon chemical shifts (ppm) are assigned. These spectral data are correlated with various Hammett substituent constants. From the results of statistical analysis the effect of substituents on CO, ？ and ？ proton and carbons are explained.

• Journal of the Korean Chemical Society
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• v.52 no.4
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• pp.369-379
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• 2008

• The Korean Journal of Ecology
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• v.21 no.1
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• pp.35-45
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• 1998

This study was carried out for the identification and bioassay of bioactive compounds which isolated from Phyutolacca americana L. obtained results are summarized as follows: 1. Two biological active compounds were found from crude extracts of P. americana roots, using the systematic solvent fractionations, such as ethyl acetate fraction and butanol fraction. One biological compound was isolated from the ethyl acetate fraction with silicagel column chromatography, which was identified as a ${\alpha}-spinasterol$ by spectral analysis of IR, H-NMR, C-NMR and MS. The other one is isolated from butanol fraction which was identified as phytolaccoside E by spectral analysis of IR, H-NMR, C-NMR and MS. 2. The ${\alpha}-spinasterol$ and phytolaccoside E induced necrosis of primary root and resulted in death of the tested plant. These two compounds strongly inhibited to the growth of Mucor racemous and Phytophthora infestants but did not inhibited the growth of Colletotricum lagenarium and Fusarium oxisporum. 3. Cytotoxicity of the two biological active compound was exammined to the two different animal cancer cell lines (L1210, K562). The phytolaccoside E has some cytotoxical activity to the growth of cancer cell lines (L1210, K562) but $\alpha$-spinasterol has not cytotoxical effect.

• YAKHAK HOEJI
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• v.49 no.1
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• pp.74-79
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• 2005

Metabonomic analysis has been recognized as a powerful approach for characterizing metabolic changes in biofluids due to toxicity, disease process or environmental influences. To investigate the possibility of relating metabolic changes with $^{1}H-NMR$ spectra, urine samples from Sprague-Dawley rats treated with various dietary restrictions or toxic substances (nicotine) were analysed using $^{1}H-NMR$ spectroscopy and pattern recognition techniques. Dietary restrictions-given to male rats were normal diet and high fat diet and fasting. The nicotine urine samples were collected from SD rats administered with nicotine (25 mg/kg) at the various time intervals. $^{1}H-NMR$ spectra of all urine samples were acquired at 400 MHz on a VARIAN spectrometer. To establish the presence of any intrinsic class-related patterns or clusters in each NMR data, methods of PCA (principal component analysis) and soft independent modeling of class analogy (SIMCA) analysis were used, and the results from these analyses were compared to each other. In all cases of dietary conditions and nicotine treatment, SIMCA analysis gave better results for the discrimination of NMR spectra of urine samples than PCA.

• Proceedings of the Korean Society for Agricultural Machinery Conference
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• 1996.06c
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• pp.314-324
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• 1996

A high speed NMR quality evaluation sensor was designed , constructed and tested . The device consists of an NMR spectrometer coupled to a conveyor system. The conveyor was run at speeds ranging from 0 to 250 mm/s. Spectral of avocado fruits and one-dimensional magnetic resonance images of pickled olives were acquired while the samples were moving on a conveyor belt mounted through a 20Tesla NMR magnet with a 20 mm diameter surface coil and a 150 mm diameter imaging coil respectively. Fro a magnetic resonance spectrum analysis, motion through variations in the magnetic field tends to narrow spectral line width just like using sample rotation in high resolution NMR to narrow spectral line width. Spectrum analysis was used to detect the dry weight of avocado fruits using the ratio oil and water resonance peaks. Good correlations maximum r=0.970@ 50 mm/s and minimum r=0.894@250mm/s ) between oil and water resonance peak ratio and dry weight of avocados were observed at speeds ra ging from0 to 250mm/s. For the application of magnetic resonance imaging (MRI) method, the projections were used to distinguish between pitted and non-pitted olives . Effect of fruit position in the coil was tested and coil degree effects were noticed when projects were generated under dynamic conditions. Various belt speeds (up to 250mm/s) were tested and detection results were compared to static measurements. Higher classification errors were occurred at dynamic conditions compared to errors while olives were at rest.

• Natural Product Sciences
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• v.6 no.2
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• pp.82-85
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• 2000

The aqueous ethanolic whole plant extract of Rosa arabica was found to contain the new natural dimeric phenolic compound, ellagic acid 3,3'-dimethyl ether $4-O-{\alpha}-rhamnopyranoside$, 9, along with ten known phenolic metabolites (1-8, 10 and 11). Structures of all compounds (1-11) were established by routine methods of analysis and confirmed by FAB-MS, $^1H\;and\;^{13}C$ NMR spectral analysis.

• Natural Product Sciences
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• v.4 no.3
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• pp.153-157
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• 1998

The aqueous ethanolic leaf extract of Ailanthus altissima was found to contain the new natural product, $luteolin\;7-O-{\beta}-(6"-galloylglucopyranoside)$, 13, along with fourteen known phenolic metabolites (1-12, 14 and 15). Structures of all compounds (1-15) were established by conventional methods of analysis and confirmed by FAB-MS, $^1H-\;and\;^{13}C-NMR$ spectral analysis.

• Journal of Plant Biotechnology
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• v.33 no.4
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• pp.283-288
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• 2006

Discrimination of 5 rice cultivars (Sangjubyeo , Dongjinbyeo Simbaekbyeo , Hwamanbyeo , and Simbaek-hetero ) using metabolic profiling was carried out. Whole cell extracts from each cultivar were subjected to $^1H$ NMR spectroscopy. When spectral data were analyzed by principal component analysis, 5 cultivars were clustered into 3 groups: SJ, DJ + SB, and HM + SH. Thecultivars showed great difference in carbohydrate region of $^1H$ NMR spectra, suggesting that qualitative and quantitative differences in carbohydrate compounds play a major role in discrimination of the cultivars. In addition, it was readily possible to determine relative quantification of major carbohydrates including sucrose, glucose, maltose from spectral data of the cultivars. SJ showed 2 to 4 times higher content of maltose than the other rice cultivars. Overall results indicate that metabolic discrimination of rice cultivars using $^1H$ NMR spectroscopy combined by multivariate statistical analysis can be used for rapid discrimination of numerous rice cultivars and simple quantitative analysis system of major carbohydrate compounds in rice grains.