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#28934070   2017/09/21 Save this To Up

PRESENCE OF TRIHALOMETHANES IN READY-TO-EAT VEGETABLES DISINFECTED WITH CHLORINE.

Trihalomethanes (THMs) - CHCl3, CHCl2Br, CHClBr2 and CHBr3 - are drinking water disinfection by-products (DBPs). These compounds can also be absorbed by different types of foods, including ready-to-eat (RTE) fresh vegetables. The potential absorption of THMs during washing of RTE vegetables could pose a potential risk to consumers' health. The concentration of THMs in the water used in the manufacturing process of these products shall not exceed the limit of 100 or 80 µgL(-1) according to European Union (EU) and United States legislation respectively. By contrast, there is little information about the presence of such compounds in the final product. This study evaluated the concentration of THMs in different types of RTE vegetables (carrots, iceberg lettuce, lettuce, mixed salad, parsley, parsley and garlic, rocket salad, valerian) after washing with chlorinated water. In the 115 samples analyzed, the average value of total THMs was equal to 76.7 ng g(-1). Chloroform was the THM present in the largest percentage in all the RTE vegetables. These results show that the process of washing RTE vegetables should be optimized in order to reduce the risk for consumers associated with the presence of DBPs.

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#28933850   2017/09/21 Save this To Up

An Efficient Strategy for the Calculation of Solvation Free Energies in Water and Chloroform at the Quantum Mechanical/Molecular Mechanical Level.

The partitioning of solute molecules between immiscible solvents with significantly different polarities is of great importance. The polarization between the solute and solvent molecules plays an essential role in determining the solubility of the solute, which makes computational studies utilizing molecular mechanics (MM) rather difficult. In contrast, quantum mechanics (QM) can provide more reliable predictions. In this work, the partition coefficients of the side chain analogs of some amino acids between water and chloroform were computed. The QM solvation free energies were calculated indirectly via a series of MM states using Multistate Bennett Acceptance Ratio (MBAR) and the MM-to-QM corrections were applied at the two end points using Thermodynamic Perturbation (TP). Previously, it has been shown (Journal of Chemical Theory and Computation, 2016, 12, 499) that this method provides the minimal variance in the results without running QM simulations. However, if there is insufficient overlap in phase space between the MM and QM Hamiltonians, this method fails. In this work, we propose, for the first time, a quantity termed the reweighting entropy that serves as a metric for the reliability of the TP calculations. If the reweighting entropy is below a certain threshold (0.65 for the solvation free energy calculations in this work), this MM-to-QM correction should be avoided and two alternative methods can be employed by either introducing a semi-empirical state or conducting nonequilibrium simulations. However, the results show that the QM methods are not guaranteed to yield better results than the MM methods. Further improvement of the QM methods are imperative, especially the treatment of the van der Waals and the electrostatic interactions between the QM region and the MM region in the first shell. We also propose a scheme for the calculation of the van der Waals parameters for the solute molecules in nonaqueous solvent, which improves the quality of the computed thermodynamic properties. Furthermore, the force field parameters for the sulfur-containing molecules are also optimized.

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#28931324   2017/09/21 Save this To Up

Phenoloxidase, an effective bioactivity target for botanical insecticide screening from green walnut husks.

Phenoloxidase, a critical enzyme in insects, may serve as a promising target in botanical insecticide development. In an effort to identify active ingredients with insecticidal properties in green walnut husks, juglone and plumbagin were isolated from the chloroform extract using phenoloxidase as bioactive target with the IC50 of 0.247 g/L and 0.256 g/L, respectively. After an artificial diet feeding of the juglone or plumbagin, more than 50% corrected mortality in stomach toxicity form was observed in Pieris rapae Linne larvae and Helicoverpa armigera Hübner larvae at the concentration ≥0.01 g/L, the LC50 of juglone and plumbagin for two kinds of insects were determined as 0.012, 0.011 and 0.022, 0.030 g/L, respectively. This research indicated the significance of PO as bioactive target in pesticides identification and also shed light on the development of phenoloxidase inhibitor as promising botanical insecticides in the future.

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#28930113   2017/09/20 Save this To Up

GC-MS Analysis and Preliminary Antimicrobial Activity of Albizia adianthifolia (Schumach) and Pterocarpus angolensis (DC).

The non-polar components of two leguminoceae species Albizia adianthifolia (Schumach), and Pterocarpus angolensis (DC) were investigated. GC-MS analysis of the crude n-hexane and chloroform extracts together with several chromatographic separation techniques led to the identification and characterization (using NMR) of sixteen known compounds from the heartwood and stem bark of Albizia adianthifolia and Pterocarpus angolensis respectively. These constituents include, n-hexadecanoic acid (palmitic acid) 1, oleic acid 2, chondrillasterol 3, stigmasterol 4, 24S 5α-stigmast-7-en-3β-ol 5, 9,12-octadecadienoic acid (Z,Z)-, methyl ester 6, trans-13-octadecanoic acid, methyl ester 7, tetradecanoic acid 8, hexadecanoic acid, methyl ester 9, octadecanoic acid 10, tetratriacontane 11, 7-dehydrodiosgenin 12, lupeol 13, stigmasta-3,5-diene-7-one 14, friedelan-3-one (friedelin) 15, and 1-octacosanol 16. Using agar over lay method, the preliminary antimicrobial assay for the extracts was carried out against bacterial (E. coli, P. aeruginosa, B. subtilis, S. aueus) and a fungus/yeast (C. albicans) strains. The n-hexane and chloroform extracts of A. adianthifolia showed the best activity against E. coli with minimum inhibition quantity (MIQ) of 1 µg each while the remaining exhibited moderate-to-weak activity against the test microorganisms.

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#28929383   2017/09/20 Save this To Up

Evaluation of the impact of six different DNA extraction methods for the representation of the microbial community associated with human chronic wound infections using a gel-based DNA profiling method.

Infected chronic wounds are polymicrobial in nature which include a diverse group of aerobic and anaerobic microorganisms. Majority of these communal microorganisms are difficult to grow in vitro. DNA fingerprinting methods such as polymerase chain reaction-denaturation gradient gel electrophoresis (PCR-DGGE) facilitate the microbial profiling of complex ecosystems including infected chronic wounds. Six different DNA extraction methods were compared for profiling of the microbial community associated with chronic wound infections using PCR-DGGE. Tissue debris obtained from chronic wound ulcers of ten patients were used for DNA extraction. Total nucleic acid was extracted from each specimen using six DNA extraction methods. The yield, purity and quality of DNA was measured and used for PCR amplification targeting V2-V3 region of eubacterial 16S rRNA gene. QIAGEN DNeasy Blood and Tissue Kit (K method) produced good quality genomic DNA compared to the other five DNA extraction methods and gave a broad diversity of bacterial communities in chronic wounds. Among the five conventional methods, bead beater/phenol-chloroform based DNA extraction method with STES buffer (BP1 method) gave a yield of DNA with a high purity and resulted in a higher DGGE band diversity. Although DNA extraction using heat and NaOH had the lowest purity, DGGE revealed a higher bacterial diversity. The findings suggest that the quality and the yield of genomic DNA are influenced by the DNA extraction protocol, thus a method should be carefully selected in profiling a complex microbial community.

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#28925840   2017/09/19 Save this To Up

Assessment of in vitro. Antifungal Activities of Various Extracts of Indigenous Bahraini Medicinal Plants.

The in vitro. antifungal activity of the aqueous, ethanol, chloroform, petroleum ether, and residue extracts from 10 indigenous Bahraini plants used in folk medicine for the treatment of various diseases is reported. Extract efficacy was evaluated using the agar well diffusion assay against four filamentous fungi and two yeasts monitored by standard antifungal disks. The results showed that all but, in particular, ethanol and chloroform of the examined plant extracts reveal variable degree of bioactivity against at least two of the tested microbes. The highest ethanol extract activity was exhibited by Cressa cretica. L. against Penicillium citrinum. Thom (32.2 mm) followed by Candida albicans. (C. P. Robin) Berkhout (25.7 mm). The diffusable metabolites of Heliotropium curassavicum. also demonstrated marked inhibitory effect against the same microorganisms. Chloroform extract of Emex spinosa. Campd. displayed an elevated potency against Alternaria alternata. (Fries) Keissler (27.9 mm) and Saccharomyces cerevisiae. (27.5 mm). Zone of inhibition against other fungi varied from 19.9 mm to 25.9 mm, indicating a novel class of metabolite. However, the highest growth inhibition was encountered with Fagonia indica. Burm f. against Penicillium citrinum. (29.3 mm). With the exception of chloroform extracts from cultivated soils, various extracts of plants randomly collected from saline-affected soils exhibited higher fungal radius inhibition than plants from cultivated soils. The significance of these results in relation to ethnobotanical data are discussed.

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#28925833   2017/09/19 Save this To Up

Identification of Antifungal Compounds from Ferula persica. var. persica.

In this investigation, the antifungal activities of chloroform and water extracts of Ferula persica. var. persica. Willd. roots were studied using conventional disk diffusion method. The chloroform extract showed antifungal activity at concentrations tested. Bioassay-guided fractionation study of the chloroform extract by preparative thin-layer chromatography (PTLC) detected two antifungal fractions that were effective against some fungi. Using conventional spectroscopy methods, the active fractions were identified as t-butyl 3-[(1-methylpropyl)dithio]-2-propenyl malonate (persicasulfide A) (1) and t.-butyl 3-[(1-methylthiopropyl)dithio]-2-propenyl malonate (persicasulfide B) (2), recently isolated from Ferula persica. var. latisecta.. These compounds showed the most potent antifungal activity with MICs of ≤ 62.5 µg/ml against filamentous fungi.

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#28925829   2017/09/19 Save this To Up

Free Radical Scavenging Activity of Extracts from Thai Plants in Guttiferae and Schisandraceae Families.

Five Thai plants from the Guttiferae (Hypericum hookerianum. Wight & Arn, Garcinia speciosa. Wall, Garcinia xanthochymus. Hook f. ex. T. Anderson, Cratoxylum formosum. ssp. pruniflorum. (Kurz) Gogel, and Calophyllum polyanthum. Wall ex Choisy) and one from the Schisandraceae (Schisandra verruculosa.) were extracted by methanol and chloroform. The extracts were screened for free radical scavenging activity using the DPPH assay. All extracts showed a dose-dependent antioxidant activity. The most potent with the lowest IC50 values were observed in the methanol extracts from the wood of G. speciosa., which were 2.5- and 5.3-fold more potent than the two standard antioxidants, ascorbic acid and α.-tocopherol, respectively. Free radical scavenging activities ranging from moderate to high were observed in both methanol and chloroform extracts from H. hookerianum., C. formosum. ssp. pruniflorum., G. xanthochymus., S. verruculosa. and C. polyanthum.. The information from this study can explain the traditional use and the further development of these extracts into new pharmaceuticals.

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#28925677   2017/09/19 Save this To Up

Polypeptide Composite Particle-Assisted Organization of π-Conjugated Polymers into Highly Crystalline "Coffee Stains".

We demonstrate that homopolypeptides covalently tethered to anisotropically shaped silica particles induce crystalline ordering of representative semiconducting polymers. Films drop-cast from chloroform dispersions of poly(γ-stearyl-l-glutamate) (PSLG) composite particles and poly(3-hexythiophene) (P3HT) led to highly ordered crystalline structures of P3HT. Hydrophobic-hydrophobic interactions between the alkyl side chains of P3HT and PSLG were the main driving force for P3HT chain ordering into the crystalline assemblies. It was found that the orientation of rigid P3HT fibrils on the substrate adopted the directionality of the evaporating front. Regardless of the PSLG-coated particle dimensions used, the drop-cast films displayed patterns that were shaped by the coffee ring and Marangoni effects. PSLG-coated particles of high axial ratio (4.2) were more efficient in enhancing the electronic performance of P3HT than low axial ratio (2.6) homologues. Devices fabricated from the ordered assemblies displayed improved charge-carrier transport performance when compared to devices fabricated from P3HT alone. These results suggest that PSLG can favorably mediate the organization of semiconducting polymers.

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#28721203   2017/09/19 Save this To Up

Evaluation of mineral oil saturated hydrocarbons (MOSH) and mineral oil aromatic hydrocarbons (MOAH) in pure mineral hydrocarbon-based cosmetics and cosmetic raw materials using (1)H NMR spectroscopy.

Mineral hydrocarbons consist of two fractions, mineral oil saturated hydrocarbons (MOSH) and mineral oil aromatic hydrocarbons (MOAH). MOAH is a potential public health hazard because it may include carcinogenic polycyclic compounds. In the present study, 400 MHz nuclear magnetic resonance (NMR) spectroscopy was introduced, in the context of official controls, to measure MOSH and MOAH in raw materials or pure mineral hydrocarbon final products (cosmetics and medicinal products). Quantitative determination (qNMR) has been established using the ERETIC methodology (electronic reference to access in vivo concentrations) based on the PULCON principle (pulse length based concentration determination). Various mineral hydrocarbons (e.g., white oils, paraffins or petroleum jelly) were dissolved in deuterated chloroform. The ERETIC factor was established using a quantification reference sample containing ethylbenzene and tetrachloronitrobenzene. The following spectral regions were integrated: MOSH δ 3.0 - 0.2 ppm and MOAH δ 9.2 - 6.5, excluding solvent signals. Validation showed a sufficient precision of the method with a coefficient of variation <6% and a limit of detection <0.1 g/100 g. The applicability of the method was proven by analysing 27 authentic samples with MOSH and MOAH contents in the range of 90-109 g/100 g and 0.02-1.10 g/100 g, respectively. It is important to distinguish this new NMR-approach from the hyphenated liquid chromatography-gas chromatography methodology previously used to characterize MOSH/MOAH amounts in cosmetic products. For mineral hydrocarbon raw materials or pure mineral hydrocarbon-based cosmetic products, NMR delivers higher specificity without any sample preparation besides dilution. Our sample survey shows that previous methods may have overestimated the MOAH amount in mineral oil products and opens new paths to characterize this fraction. Therefore, the developed method can be applied for routine monitoring of consumer products aiming to minimize public health risks.

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