Chemometric analysis applied to 1 H NMR and FTIR data for a quality parameter distinction of red fruit (Pandanus conoideus, lam.) oil products.

INTRODUCTION: Red fruit oil (RFO) is a natural product extracted from Pandanus conoideus Lam. fruit, a native plant from Papua, Indonesia. Recent studies indicate that RFO is popularly consumed as herbal medicine. Therefore, the quality of RFO must be assured. OBJECTIVES: This study aimed to develop a chemometric analysis applied to 1 H nuclear magnetic resonance (NMR) and Fourier transform infrared (FTIR) data for important quality parameter distinction of red fruit oil (RFO), especially regarding the degree of unsaturation and the amount of free fatty acids (FFA). MATERIALS AND METHODS: Forty samples consisting of one crude RFO, thirty-three commercial RFOs, and three oils as blends, including olive oil, virgin coconut oil, and black seed oil, were analysed by 1 H NMR and FTIR spectroscopy. After appropriate preprocessing of the spectra, principal component analysis (PCA) and partial least squares regression (PLSR) were used for model development. RESULTS: The essential signals for modelling the degree of unsaturation are the signal at δ = 5.37-5.27 ppm (1 H NMR) and the band at 3000-3020 cm-1 (FTIR). The FFA profile represents the signal at δ = 2.37-2.20 ppm (1 H NMR) and the band at 1680-1780 cm-1 (FTIR). PCA allows the visualisation grouping on both methods with > 98% total principal component (PC) for the degree of unsaturation and > 88% total PC for FFA values. In addition, the PLSR model provides an acceptable coefficient of determination (R2 ) and errors in calibration, prediction, and cross-validation. CONCLUSION: Chemometric analysis applied to 1 H NMR and FTIR spectra of RFO successfully grouped and predicted product quality based on the degree of unsaturation and FFA value categories.

Isolation and Characterization of Galloylglucoses Effective against Multidrug-Resistant Strains of Escherichia coli and Klebsiella pneumoniae.

The search for new antibiotics against multidrug-resistant (MDR), Gram-negative bacteria is crucial with respect to filling the antibiotics development pipeline, which is subject to a critical shortage of novel molecules. Screening of natural products is a promising approach for identifying antimicrobial compounds hosting a higher degree of novelty. Here, we report the isolation and characterization of four galloylglucoses active against different MDR strains of Escherichia coli and Klebsiella pneumoniae. A crude acetone extract was prepared from Paeonia officinalis Linnaeus leaves, and bioautography-guided isolation of active compounds from the extract was performed by liquid-liquid extraction, as well as open column, flash, and preparative chromatographic methods. Isolated active compounds were characterized and elucidated by a combination of spectroscopic and spectrometric techniques. In vitro antimicrobial susceptibility testing was carried out on E. coli and K. pneumoniae using 2 reference strains and 13 strains hosting a wide range of MDR phenotypes. Furthermore, in vivo antibacterial activities were assessed using Galleria mellonella larvae, and compounds 1,2,3,4,6-penta-O-galloyl-ß-d-glucose, 3-O-digalloyl-1,2,4,6-tetra-O-galloyl-ß-d-glucose, 6-O-digalloyl-1,2,3,4-tetra-O-galloyl-ß-d-glucose, and 3,6-bis-O-digalloyl-1,2,4-tri-O-galloyl-ß-d-glucose were isolated and characterized. They showed minimum inhibitory concentration (MIC) values in the range of 2-256 µg/mL across tested bacterial strains. These findings have added to the number of known galloylglucoses from P. officinalis and highlight their potential against MDR Gram-negative bacteria.

Identification and quantitation of the ingredients in a counterfeit Vietnamese herbal medicine against rheumatic diseases.

Counterfeit and/or illegally manufactured drugs and herbal medicines are becoming an increasing problem throughout the world. Internet sales simplify distribution and payment of these falsified drugs. Here we report on a Vietnamese herbal medicine, which was advertised for treatment of rheumatic disease from a religious Vietnamese healer. By means of NMR and LC/MS we found 863mg acetaminophen, 262mg sulfamethoxazole, 42mg indomethacin and less than 1% trimethoprim in a sachet of 2.617g powder content, in addition to some cinnamon bark and phosphate.

Assessment of inhibitory potency of antibiotics by MRI: apparent T2 as a marker of cell growth.

A new method to assess the antibiotic potency by MRI has been developed. Correlating 1H NMR spectra of bacterial cultures with the extracellular parameters T2, OD600, and pH, a relationship between cell growth and T2 variations was established. T2 is influenced by chemical exchange that depends on pH, composition, and concentration of the medium. Changes in the medium from bacterial metabolism are reflected in alternating T2 values. At 17.6 T, growth curves based on T2 values were measured simultaneously of several cultures of Streptococcus vestibularis. From T2 growth curves in the presence of varying concentrations of vancomycin, the minimum inhibitory concentration of the antibiotic could be determined to be 0.33+/-0.08 microM. This value was in good agreement with the result obtained by the conventional broth microdilution. In principle, T2 growth curves can be determined on a large number of cultures simultaneously and may potentially be used as a novel tool in high through-put screening of novel anti-infective substances.