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The global antibiotic resistance crisis, driven by overuse and misuse of antibiotics, is multifaceted. This study aimed to assess the microbiological and genetic characteristics of raw retail pork meat through various methods, including the isolation, antibiotic susceptibility testing (AST), whole-genome sequencing (WGS) of selected indicator bacteria, antibiotic residue testing, and metagenomic sequencing. Samples were purchased from 10 pre-selected retail stores in Gauteng, South Africa. The samples were aseptically separated, with portions sent to an external laboratory for isolating indicator bacteria and testing for antibiotic residues. Identification of the isolated bacteria was reconfirmed using matrix-assisted laser desorption/ionization time-of-flight mass spectrometry (MALDI-TOF MS). AST was performed using the Microscan Walkaway system (Beckman Coulter, Brea, CA, USA). WGS and metagenomic sequencing were performed using the Illumina NextSeq 550 instrument (San Diego, CA, USA). The isolated E. coli and E. faecalis exhibited minimal phenotypic resistance, with WGS revealing the presence of tetracycline resistance genes. Both the isolated bacteria and meat samples harboured tetracycline resistance genes and the antibiotic residue concentrations were within acceptable limits for human consumption. In the metagenomic context, most identified bacteria were of food/meat spoilage and environmental origin. The resistome analysis primarily indicated beta-lactam, tetracycline and multidrug resistance genes. Further research is needed to understand the broader implications of these findings on environmental health and antibiotic resistance. [ABSTRACT FROM AUTHOR]

The efficacy of 23 bacterial isolates obtained from surface-sterilized stems and leaves of three medicinal plants (Aloe barbadensis Miller, Artemisia afra, and Moringa oleifera) was investigated in an endeavour to prevent the growth of Mycobacterium bovis using the cross-streak method. Endophytes were isolated by incubating sterile plant materials on nutrient agar at 30 °C for 5 days. Two isolates showing activity were subsequently utilized to produce the extracts. Whole-genome sequencing (WGC) was used to identify the isolates. Secondary metabolites produced after 7 days of growth in nutrient broth were harvested through extraction with ethyl acetate. The extracts were chemically profiled using gas chromatography–high resolution time-of-flight mass spectrometry (GC–HRTOF-MS). NCBI BLAST search results revealed that the isolated endophytes belonged to the Pseudomonas and Enterobacter genera, based on WGC. Two endophytes, Aloe I4 and Aloe I3–I5 from Aloe barbadensis, exhibited potency based on the cross-streak method. The metabolite profiling of the selected endophytes identified 34 metabolites from Aloe I4, including ergotamine, octadecane, L-proline and 143 other metabolites including quinoline and valeramide, which inhibit microbial quorum sensing. These findings suggest that bacterial endophytes from medicinal plants, particularly Aloe barbadensis, hold promise as sources of antimycobacterial agents for human health applications. [ABSTRACT FROM AUTHOR]

Bambara groundnut (BG) (Vigna subterranean) is an underutilized, indigenous crop in South Africa that has nutritional and associated health benefits. Decreasing the antinutrients in food sources can potentially increase the digestibility of proteins and mineral absorption. To determine the effect of traditional processing (cooking) on the antinutrient content and metabolome of this crop, BG was sampled from 12 rural farms in three districts of the Mpumalanga province, South Africa. The four main colors that were identified (cream, orange, brown, and purple) were pooled together according to the district they were obtained from. One‐half of each color sample obtained from each of the three districts was dehulled, color sorted, milled, and subjected to subsequent antinutrient and metabolome analyses, while the other half was cooked, air‐dried, and milled prior to analyses. Samples were analyzed for phytate and tannins (antinutrients) by hydrochloric acid extraction methods as well as metabolome constituents by ultraperformance liquid chromatography coupled with quadrupole time‐of‐flight mass spectrometry (UPLC–QTOF‐MS). Phytate, tannins, as well as other metabolomic constituents, namely, catechin, epicatechin, procyanidin, as well as citric acid, were identified in all raw and cooked BG samples. The cooking process resulted in a significant decrease (p < 0.05) in the phytate and tannin content as well as an increase in the health‐associated phenolic compounds. [ABSTRACT FROM AUTHOR]

• UPLC-MS/MS method developed to quantify obliquumol concentration in P. obliquum acetone extracts. • Ptaeroxylinol had MIC values as low as 8 µg/mL and 16 µg/mL against C. albicans ATCC 10,231 and cryptococcus neoformans respectively. • Ptaeroxylinol had some antimycobacterial activity with MIC value of 62.5 µg/mL against both M. bovis BCG and M. fortuitum. • Ptaeroxylinol had low toxicity against both vero and human liver (C3A) cells with IC 50 = 85.7 and 126.51 µg/mL respectively. Quantification of compounds in plant extracts is rarely conducted to determine variation in concentrations of bioactive constituents. The aim of the study was to develop a method using ultra-performance liquid chromatography–tandem mass spectrometry (UPLC–MS/MS) to identify and quantify obliquumol (12- O -acetylptaeroxylinol) in Ptaeroxylon obliquum leaves collected from different localities in South Africa. Additionally, biological activity of a semi-synthesized derivative, ptaeroxylinol was investigated. Column chromatography was used to isolate obliquumol from P. obliquum leaves, and thereafter it was saponified to ptaeroxylinol. Ultra-performance liquid chromatography coupled to quadrupole time of flight mass spectrometry (UPLC-qTof-MS) was carried out on the different P. obliquum extracts to quantify obliquumol. A serial microdilution method was used to determine the minimum inhibitory concentration (MIC) against non-pathogenic mycobacteria and fungi. The cytotoxicity was determined using Vero monkey kidney and human liver (C3A) cells. A method was developed to isolate large quantities of obliquumol (0.14%) from dried P. obliquum leaves. The different P. obliquum acetone extracts had variable obliquumol concentrations between 0.1–38.5 µg/mg. Ptaeroxylinol had an MIC as low as 8 µg/mL and 16 µg/mL against Candida albicans ATCC 10,231 and Cryptococcus neoformans, respectively. With an IC 50 of 85.7 μg/mL for Vero cells and 126.51 μg/mL for C3A cells, respectively, ptaeroxylinol had low cytotoxicity to the cells tested. A UPLC-MS/MS method was developed to quantify obliquumol content in the P. obliquum acetone extracts. Ptaeroxylinol had good activity against C. albicans (MIC = 8 µg/mL) and it appears that the cleavage of the acetoxy to alcohol group played a role in the antimicrobial activity. [ABSTRACT FROM AUTHOR]

As poultry organ meat is widely consumed, especially in low- and middle-income countries, there is reason to investigate it as a source of Salmonella infections in humans. Consequently, the aim of this study was to determine the prevalence, serotypes, virulence factors and antimicrobial resistance of Salmonella isolated from chicken offal from retail outlets in KwaZulu-Natal, South Africa. Samples (n = 446) were cultured for the detection of Salmonella using ISO 6579-1:2017. Presumptive Salmonella were confirmed using matrix-assisted laser desorption ionisation time-of-flight mass spectrometry. Salmonella isolates were serotyped using the Kauffmann–White–Le Minor scheme and antimicrobial susceptibility was determined by the Kirby–Bauer disk diffusion technique. A conventional PCR was used for the detection of Salmonella invA, agfA, lpfA and sivH virulence genes. Of the 446 offal samples, 13 tested positive for Salmonella (2.91%; CI = 1.6–5). The serovars included S. Enteritidis (n = 3/13), S. Mbandaka (n = 1/13), S. Infantis (n = 3/13), S. Heidelberg (n = 5/13) and S. Typhimurium (n = 1/13). Antimicrobial resistance against amoxicillin, kanamycin, chloramphenicol and oxytetracycline was found only in S. Typhimurium and S. Mbandaka. All 13 Salmonella isolates harboured invA, agfA, lpfA and sivH virulence genes. The results show low Salmonella prevalence from chicken offal. However, most serovars are known zoonotic pathogens, and multi-drug resistance was observed in some isolates. Consequently, chicken offal products need to be treated with caution to avoid zoonotic Salmonella infections. [ABSTRACT FROM AUTHOR]

Dichlorodiphenyltrichloroethane (DDT) is an organochlorine insecticide used worldwide. Several studies have reported the toxic effects of DDT and its metabolites on steroid hormone biosynthesis; however, its environmental effects are not well understood. This study examined wild rats collected in DDT-sprayed areas of South Africa and quantified plasma metabolites using liquid chromatography quadrupole time-of-flight mass spectrometry (LC-Q-TOF-MS). Fold change analysis of the metabolome revealed the effect of DDT on bile acid biosynthesis. Gene expression of the related enzyme in rat liver samples was also quantified. Significant association was found between DDT and gene expression levels related to constitutive androstane receptor mediated enzymes, such as Cyp2b1 in rat livers. However, our results could not fully demonstrate that enzymes related to bile acid biosynthesis were strongly affected by DDT. The correlation between DDT concentration and gene expression involved in steroid hormone synthesis in testis was also evaluated; however, no significant correlation was found. The disturbance of metabolic enzymes occurred in rat liver in the target area. Our results suggest that DDT exposure affects gene expression in wild rats living in DDT-sprayed areas. Therefore, there is a need for DDT toxicity evaluation in mammals living in DDT-sprayed areas. We could not find an effective biomarker that could reflect the mechanism of DDT exposure; however, this approach can provide new insights for future research to evaluate DDT effects in sprayed areas. [ABSTRACT FROM AUTHOR]

Pyrolysis GC–ToF–MS–based analytical study was employed in the identification of microplastics (MPs) in the freshwater of a dam Rietvlei (RTV) located at Gauteng Province, South Africa. These MPs extracted in five locations of the dam were found to contain five different plastic polymeric constituents including PE, PS, PA, PVC and PET along with phthalate esters and fatty acid (amides and esters) derivatives as additives. Based on the fragmented pyrolyzate products, the contribution of plastic polymers and additives was 74% and 26% respectively. Among polymers, PA was dominant with 52% followed by PVC (16%) and others (13%) such as PE, PET and PS in MPs. Scanning electron micrographs of MPs in this aquatic body displayed the rough and fibrous typed patterns. The residual mass of 8–14% was left after the thermal degradation of MPs in RTV samples in the temperature range of 500–550 °C. The results of thermogravimetry (TGA) and energy-dispersive (EDS) analyses are mutually dependent and coherent to each other by way of demonstrating the presence of various inorganic compounds in the form of additives and/or sorbates. The lessened intensities of carbonyl stretching in PA (1625 cm−1) and PET (1725 cm−1) type of MPs attributed the occurrence of degradation and weathering in this aquatic system. The possible causes to the contamination of MPs in this freshwater are the located industries and poor waste management strategies being practised in this densely populated city. Based on the industry, waste management and population perspectives, the increased contamination of MPs is very likely in this freshwater which will drastically affect the ecosystem in the near future. Based on the characterisation results, the presence of various polymers, additives and the metals in MPs is envisaged to deteriorate the aquatic life along with successive risks for the people as a consequence of bio-magnification. [ABSTRACT FROM AUTHOR]

Root samples of sweet potato varieties originating from South Africa ('Ndou', 'Bophelo', 'Monate', and 'Blesbok'), the USA ('Beauregard'), and Peru ('199062.1′) were analyzed using ultra-high-performance liquid chromatography-quadrupole time-of-flight mass spectrometry (UPLC/QTOF/MS) and chemometrics to characterize and compare the locally developed varieties with well-known established overseas varieties. The highest total phenol content was detected in 'Bophelo', followed by 'Beauregard' and Peruvian variety '199062.1'. The Orthogonal Projections to Latent Structures Discriminant Analysis (OPLS-DA) model classified the storage roots of six sweet potato varieties into two clusters. In the OPLS-DA scatter plot, one cluster, which included Peruvian variety '199062.1', was separated from the others. L-tryptophan and 3-caffeoylquinic acid (CQA) showed variable importance in projection (VIP) scores greater than 1.5. Based on the OPLS-DA-S-plot, L-tryptophan separated the other varieties from Peruvian variety '199062.1'. Peruvian variety '199062.1' contained higher concentrations of CQA (1,3-diCQA, 1,4-diCQA, 3,5-diCQA, 4,5-diCQA, 3-CQA, and 5-CQA) and 5-hydroxy-6-methoxycoumarin 7-glucoside than other varieties. Among all sweet potato varieties analyzed, Peruvian variety '199062.1′ showed the highest ferric reducing antioxidant power (2,2-diphenyl-1-picryl-hydrazyl-hydrate) free radical scavenging activity, and [2,2′-azinobis-(3-ethylbenzothiazoline-6-sulfonate)] scavenging activity. Among the local sweet potato varieties, 'Bophelo' has the greatest potential for commercialization as it is the richest source of CQA. [ABSTRACT FROM AUTHOR]

A survey of bioavailable polychlorinated dibenzo-p-dioxins (PCDDs), polychlorinated dibenzofurans (PCDFs), dioxin-like PCBs (dl-PCBs), and polybrominated biphenyls (PBBs) from ambient air, water and sediment was performed in the Hartbeespoort Dam area in South Africa, a region where data on highly toxic Stockholm Convention persistent organic pollutants (POPs) is scanty. The sampling was designed to simulate POP bioaccumulation in benthic and aquatic dwelling organisms as well as ambient air for estimation of ecological risk. The objective was to survey the spatiotemporal distribution and fate of bioavailable priority persistent organic compounds in the Hartbeespoort Dam in summer, autumn and winter seasons and to validate the utility of a comprehensive two-dimensional gas chromatography-time of flight mass spectrometry (GCxGC-TOF) method for PCDD/F, PCB, and PBB analysis. The highest detection rates for bioavailable priority POPs were for PCB 77 and PCB 126 which were detected in 15 and 16 of the 22 samples, though the majority of the detections were < LOQ for PCB 77. Overall, PCB 126, PBB 10 and PBB 49 recorded the highest quantified bioavailable concentrations per site in SPMDs deployed in the Hartbeespoort Dam. The SPMDs deployed in air at the Magalies River site in winter recorded the highest toxic equivalency quotient (TEQ) of 29.77 pg TEQ SPMD−1. The highest TEQs recorded for SPMDs deployed in the sediment phase were 10.2, 3.3, and 3.2 pg TEQ SPMD−1, recorded at the Harbour site in summer, Dam wall in summer and Harbour in winter respectively. In water, SPMDs deployed at the Crocodile River site recorded the highest TEQ of 0.81 pg TEQ SPMD−1 in summer. TEQ data shows that air carries significant bioavailable dl-toxicity compared to the water phase, and sediment generally carries the highest dl-toxicity. Detection rates for bioavailable PBBs were generally very low, with < 3 detections being quantified above the LOQ for the majority of the sites. Statistical analysis of TEQs computed at all sites, using AVOVA shows that the dispersion of TEQs in the Hartbeespoort Dam is largely homogenous as the differences between the TEQs were insignificant (p > 0.05). [ABSTRACT FROM AUTHOR]

Background: Bulbine natalensis Baker and Bulbine frutescens (L.) Willd., belonging to the family Asphodelaceae, are widely distributed in South Africa and traditionally used as an aphrodisiac and skin remedies. Objective: The aim of this study is to develop an analytical method for chemical profiling and identification of components in Bulbine species, which would be useful for herbal identification and understanding of the biological activity of B. natalensis in terms of safety and benefits to human health. Method: The anthraquinone-type compounds were structurally characterized from the extracts of dried stem and roots of Bulbine species and dietary supplements using liquid chromatography-quadrupole time-of-flight mass spectrometry (LC-QToF) with negative and positive ion electrospray. The calculated accurate masses of the protonated and deprotonated molecules and fragment ions were used for identification of the components from two Bulbine species. Results: A total of 55 anthraquinone-type compounds, including 11 standard compounds, were identified in the crude extracts of two Bulbine species. Two Bulbine species and dietary supplements were clustered into different groups and possible chemical markers were identified. Conclusions: The developed analytical method provided a fast and economic method for quality assessment of Bulbine species in dietary supplements based on anthraquinone-type compounds. Highlights: This study reports holistic chemical profiling of Bulbine species using LC-QToF. The developed analytical method enabled non-targeted analysis of components in B. natalensis and B. frutescens, and is recommended for commercial and regulatory purposes. [ABSTRACT FROM AUTHOR]

Introduction: Since ancient times medicinal plants have been used as medicine in many parts of the world to promote human health and longevity. In recent years many novel secondary metabolites of plants have been isolated and reported to provide lead compounds for new drug discoveries. Solanum mauritianum Scopoli is native to South America. It is reported to be used by native South Americans during famine as a vegetable and as medicine to cure various diseases. In South Africa the plant is viewed as weed and is facing eradication, however, this plant is a valuable subject for research into its potential pharmaceutical and chemical uses. This study elucidated the metabolic profile of fungal endophytes that have promising bioactive secondary metabolites against pathogenic microorganisms, including mycobacterium species. Material and methods: Fungal endophytes from a weed Solanum mauritianum Scop. were used to synthesize secondary metabolites. Gas chromatograph high-resolution time-of-flight mass spectrometry (GC-HRTOF-MS) was used to analyse volatile compounds to prove that potentially fungal endophytes could be extracted from this weed. Extracts obtained with ethyl acetate were screened for phytochemicals and analyzed using a gas chromatograph high-resolution time-of-flight mass spectrometry system. Principal component analysis was used to compare the gas chromatograph high-resolution time-of-flight mass spectrometry data for differences/similarities in their clustering. Phytochemical screening was conducted on the crude extracts of fungal endophytes obtained from different parts of Solanum mauritianum Scopoli (leaves, ripe fruit, unripe fruit and stems). Results: Phytochemical screening indicated the presents of alkaloids, flavonoids, glycosides, phenols, quinones and saponins. Quinones were not present in the crude extracts of Fusarium sp. A total of 991 compounds were observed in the fungal endophytes, and Cladosporium sp. (23.8%) had the highest number of compounds, compared to Paracamarosporium leucadendri (1.7%) and Talaromyces sp. (1.5%). Some volatile compounds such as eicosane, 2-pentadecanone, 2-methyloctacosane, hexacosane and tridecanoic acid methyl ester with antibacterial activity were also observed. Conclusion: Compositional variations between the plant and fungal endophyte phytochemicals were observed. The results of this study indicate that fungal endophytes from Solanum mauritianum Scop. contain compounds that can be exploited for numerous pharmaceutical and medicinal applications. [ABSTRACT FROM AUTHOR]

Introduction: Helichrysum caespititium is a medicinal plant indigenous to South Africa. Hitherto, only 2 compounds-caespititin and 2-methyl-4-[2',4',6'-trihydroxy-3'-(2-methylpropanoyl)-phenyl] but-2-enyl acetate have been reported from this species. Phytochemical profiling of the plant and identification of chemical markers are limited. Objectives: Determining phytochemical profile of H. caespititium and identifying the major marker compounds in its extracts. Methods: A two-dimensional gas chromatography coupled with time-of-flight mass spectrometry (GCxGC-TOF-MS) was used to analyze H. caespititium extracts (acetone, methanol, and dichloromethane). The marker compounds from the generated phytochemical fingerprints were identified using Column plots and chemometrics orthogonal partial least squares discriminant analysis (OPLS-DA). Polar acetone, methanol, and non-polar dichloromethane extracts were analyzed separately. Results and Discussions: A total of 135 (12 from acetone, 13 from methanol, and 110 from dichloromethane extracts) compounds were identified in H. caespititium. An OPLSDA score plot with R2 = 0.81 grouped the polar compounds into 2 clusters as phenolic and non-phenolic compounds, while a contribution plot from the score plot then nominated benzene[(methoxymethoxy)]methyl, 4-methyl-2,4-bis(p-hydroxyphenyl)penet-1-ene, isoeugenol, and 3 4-dihydroxymandelic acid as marker compounds in the polar extracts. In a second plot with R2 = 0.67, the corresponding contribution plot accentuated 2-methyl-5-(fur-3-yl) pent-3-en-2-ol, 3,5-dimethyl-4-heptanone, 1,2-benzenedicarboxylic acid, dihexyl-1-(4-methylphenyl)-5(2-dimethyl aminothenyl)-1H-tetrazole, and 3,5-dimethyl-4-heptanone as the marker compounds in the dichloromethane extract. Conclusion: This study recommends the use of the marker compounds as quality standard of raw materials and commercial products containing extracts or other forms of the South African H. caespititium. [ABSTRACT FROM AUTHOR]

Adverse environmental impacts associated with the use of fossil fuels and the over-dependence thereon has made energy security and sustainability a critical issue worldwide particularly for key energy intensive economic sectors which are heavily dependent on diesel. We thus investigated the feasibility of a transition to two different alternative fuels namely, rapeseed methyl ester (RME) biodiesel and gas-to-liquid fuel (GTL), in the platinum mining industry in South Africa. Load haul dump vehicles are the most abundant workhorses underground and were the selected vehicles to test alternative fuels at 100% without any engine modification. Potential reduction of harmful unregulated polycyclic aromatic hydrocarbon (PAH) emissions was the focus of the research due to their adverse impacts on the environment, human health and engine operations. Quantitative collection of gas and particle phase PAHs was made possible using portable denuder devices followed by analysis by two-dimensional gas chromatography coupled to time-of-flight mass spectrometry. Results showed that total PAH emissions from a high idling vehicle decreased dramatically when diesel was substituted with both biofuels (total gas phase PAH concentrations of 34; 14 and 9 µg m-3 for diesel, GTL and RME, respectively) and no substantial hinderance on engine performance was reported. This novel sector specific study on unmodified heavy duty working vehicles can potentially translate into a real-world, immediate solution, as not only would the selected biofuels be able to directly replace diesel, but both have high potential of being locally produced in South Africa and assist in the promotion of a circular economy. [ABSTRACT FROM AUTHOR]

Water pollution events may arise rapidly, requiring a methodology that is easy to implement, fast to deploy, and sufficiently sensitive to detect the trace presence of hazardous contaminants. A cheap and easy to use silicone rubber (polydimethylsiloxane (PDMS)) miniature passive sampler is described. In order to test the methodology, pollutants were concentrated, in situ, from surface water in and around Pretoria, South Africa. The versatile sampler allowed for conventional and enhanced sensitivity, solvent-free analysis by comprehensive gas chromatography - time of flight mass spectrometry (GCxGC-TOFMS) and high resolution TOFMS (GC-HRT). Contaminants detected in surface water include caffeine, personal care products, pharmaceuticals, pesticides and polycyclic aromatic hydrocarbons. [ABSTRACT FROM AUTHOR]

Abstract: Pinotage wine from several South African wine cellars has been produced with a novel coffee flavour. We have investigated this innovative coffee effect using in house developed solventless sampling and fractionating olfactometric techniques, which are unique in their ability to study synergistic aroma effects as opposed to traditional gas chromatography olfactometry (GC-O) which is designed to, ideally, evaluate single eluting compounds in a chromatographic sequence. Sections of the chromatogram, multiple or single peaks, were recaptured on multichannel open tubular silicone rubber (polydimethylsiloxane (PDMS)) traps at the end of a GC column. The recaptured fractions were released in a controlled manner for offline olfactory evaluation, and for qualitative analysis using comprehensive gas chromatography coupled to time of flight mass spectrometry (GC×GC–TOFMS) for compound separation and identification, thus permitting correlation of odour with specific compounds. A combination of furfural and 2-furanmethanol was responsible for a roast coffee bean-like odour in coffee style Pinotage wines. This coffee perception is the result of a synergistic effect in which no individual compound was responsible for the characteristic aroma. [Copyright &y& Elsevier]

Abstract: As part of the ongoing research into the chemical composition of the uniquely South African wine cultivar Pinotage, the volatile composition of nine young wines of this cultivar was investigated using comprehensive two-dimensional gas chromatography (GC×GC) in combination with time-of-flight mass spectrometry (TOFMS). Headspace solid phase micro-extraction (HS-SPME) using a carboxen/polydimethylsiloxane (CAR/PDMS) fibre was used to extract the volatile compounds from the wine matrix. Extracts were analysed using an in-house developed GC×GC system equipped with a single jet, liquid nitrogen-based cryogenic modulator. In the current study, 206 compounds previously reported in wine and related matrices have been detected in nine Pinotage wines. Positive identification for 48 compounds was performed using authentic standards, while tentative identification of 158 compounds was based on deconvoluted mass spectra and comparison of linear retention indices (LRI) with literature values. Identified compounds included esters, alcohols, aldehydes, ketones, acids, acetals, furans and lactones, sulphur compounds, nitrogen compounds, terpenes, hydrocarbons, volatile phenols and pyrans. Volatile compounds potentially capable of influencing wine aroma are highlighted. Many of the compounds were common to all 9 wines, although volatile components unique to specific samples were also observed. The results represent the most detailed characterisation of volatile constituents of this cultivar reported to date. [Copyright &y& Elsevier]

Abstract: Comprehensive two-dimensional gas chromatography in combination with time-of-flight mass spectrometry (GC×GC–TOFMS) has been applied for the analysis of volatile compounds in three young South African red wines. In spite of the significant benefits offered by GC×GC–TOFMS for the separation and identification of volatiles in such a complex matrix, previous results utilizing headspace solid phase micro extraction (HS-SPME) demonstrated certain limitations. These were primarily associated with the choice of sample preparation technique, which failed to extract some influential semi-volatile wine constituents. Therefore, in the current report, we utilized solid phase extraction (SPE) in combination with GC×GC–TOFMS for the detailed investigation of particularly low-level semi-volatiles in South African wine. 214 compounds previously reported in grapes and related beverages were tentatively identified based on mass spectral data and retention indices, while 62 additional compounds were positively identified using authentic standards. The method proved particularly beneficial for the analysis of terpenes, lactones and volatile phenols, and allowed us to report the presence of numerous volatile compounds for the first time in Pinotage wines. [Copyright &y& Elsevier]

Abstract: From six Conus species (Conus coronatus, Conus lividus, Conus mozambicus f. lautus, Conus pictus, Conus sazanka, Conus tinianus) collected off the eastern coast of South Africa the venoms were analyzed using MALDI-TOF mass spectrometry. Between 56 and 151 molecular masses most in a range of 1000 to 2500 Da, were identified. Among the six venoms, between 0 and 27% (C. coronatus versus C. sazanka) of the peptide masses were found to be similar. In a study on venoms from 6 Conus species collected in the Philippines, the percentage of identical masses was between none and 9% only. The venoms from the South African Conus species antagonized the rat neuronal nicotinic acetylcholine receptors (nAChRs) α3β2, α4β2, and α7, except for C. coronatus venom that blocked the α4β2 and α7 nAChRs only. HPLC-fractionation of C. tinianus venom led to the isolation of a peptide that is active on all three receptor subtypes. It consists of 16 amino acid residues cross-linked by two disulfide bridges as revealed by de novo sequencing using tandem mass spectrometry: GGCCSHPACQNNPDYC. Posttranslational modifications include C-terminal amidation and tyrosine sulfation. The new peptide is a member of the α-conotoxin family that are competitive antagonists of nAChRs. Phylogenetic analysis of the 16S RNA from numerous Conus species has clarified the evolutionary position of endemic South African Conus species and provided the first evidence for their close genetic relationships. [ABSTRACT FROM AUTHOR]

The persistence of trace organic chemicals in treated effluent derived from both centralized wastewater treatment plants (WWTPs) and decentralized wastewater treatment systems (DEWATS) is of concern due to their potential impacts on human and ecosystem health. Here, we utilize non-targeted analysis (NTA) with comprehensive two-dimensional gas chromatography coupled with time of flight mass spectrometry (GC × GC/TOF-MS) to conduct an evaluation of the common persistent and removed compounds found in two centralized WWTPs in the USA and South Africa and one DEWATS in South Africa. Overall, removal efficiencies of chemicals were similar between the treatment plants when they were compared according to the number of chemical features detected in the influents and effluents of each treatment plant. However, the DEWATS treatment train, which has longer solids retention and hydraulic residence times than both of the centralized WWTPs and utilizes primarily anaerobic treatment processes, was able to remove 13 additional compounds and showed a greater decrease in normalized peak areas compared to the centralized WWTPs. Of the 111 common compounds tentatively identified in all three influents, 11 compounds were persistent in all replicates, including 5 compounds not previously reported in effluents of WWTPs or water reuse systems. There were no significant differences among the physico-chemical properties of persistent and removed compounds, but significant differences were observed among some of the molecular descriptors. These results have important implications for the treatment of trace organic chemicals in centralized and decentralized WWTPs and the monitoring of new compounds in WWTP effluent. • Non-targeted analysis (NTA) identified 111 common WWTP influent compounds. • 11 of the common influent compounds were persistent in the studied WWTP effluents. • Anaerobic treatment reduced chemical peak areas more than conventional treatment. • NTA revealed 5 new compounds not previously reported in WWTP effluent. • Physico-chemical properties did not differ among persistent and removed compounds. [ABSTRACT FROM AUTHOR]

Breonadia salicina (Vahl) Hepper and J.R.I. Wood is widely used in South Africa and some other African countries for treatment of various infectious diseases such as diarrhea, fevers, cancer, diabetes and malaria. However, little is known about the active constituents associated with the biological activities. This study is aimed at exploring the metabolomics profile and antioxidant constituents of B. salicina. The chemical profiles of the leaf, stem bark and root of B. salicina were comprehensively characterized using proton nuclear magnetic resonance (1H-NMR) spectroscopy and ultra-performance liquid chromatography with quadrupole time-of-flight mass spectrometry (UPLC-QTOF-MS). The antioxidant activities of the crude extracts, fractions and pure compounds were determined using the DPPH (2,2-diphenyl-1-picrylhydrazyl) free radical scavenging and reducing power assays. A total of 25 compounds were tentatively identified using the UPLC-QTOF-MS. Furthermore, the 1H-NMR fingerprint revealed that the different parts of plant had differences and similarities among the different crude extracts and fractions. The crude extracts and fractions of the root, stem bark and leaf showed the presence of α-glucose, β-glucose, glucose and fructose. However, catechin was not found in the stem bark crude extracts but was found in the fractions of the stem bark. Lupeol was present only in the root crude extract and fractions of the stem bark. Furthermore, 5-O-caffeoylquinic acid was identified in the methanol leaf extract and its respective fractions, while the crude extracts and fractions from the root and dichloromethane leaf revealed the presence of hexadecane. Column chromatography and preparative thin-layer chromatography were used to isolate kaempferol 3-O-(2″-O-galloyl)-glucuronide, lupeol, d-galactopyranose, bodinioside Q, 5-O-caffeoylquinic acid, sucrose, hexadecane and palmitic acid. The crude methanol stem bark showed the highest antioxidant activity in the DPPH (2,2-diphenyl-1-picrylhydrazyl) free radical scavenging activity with an IC50 value of 41.7263 ± 7.6401 μg/mL, whereas the root crude extract had the highest reducing power activity with an IC0.5 value of 0.1481 ± 0.1441 μg/mL. Furthermore, the 1H-NMR and UPLC-QTOF-MS profiles showed the presence of hydroxycinnamic acids, polyphenols and flavonoids. According to a literature survey, these phytochemicals have been reported to display antioxidant activities. Therefore, the identified hydroxycinnamic acid (caffeic acid), polyphenol (ellagic acid) and flavonoids (catechin and (epi) gallocatechin) significantly contribute to the antioxidant activity of the different parts of plant of B. salicina. The results obtained in this study provides information about the phytochemistry and phytochemical compositions of Breonadia salicina, confirming that the species is promising in obtaining constituents with medicinal potential primarily antioxidant potential. [ABSTRACT FROM AUTHOR]

The genus Vachellia, previously known as Acacia, belongs to the family Fabaceae, subfamily Leguminosae, which are flowering plants, commonly known as thorn trees. They are traditionally used medicinally in various countries including South Africa for the treatment of ailments such as fever, sore throat, Tuberculosis, convulsions and as sedatives. The aim of this study was to determine biochemical variations in five Vachellia species and correlate their metabolite profiles to antioxidant activity using a chemometric approach. The antioxidant activity of five Vachellia aqueous-methanolic extracts were analyzed using three methods: 2,2-di-phenyl-1-picrylhydrazyl (DPPH) radical scavenging assay, 2,2′-azino-bis(3-ethylbenzothiazoline-6-sulfonic acid (ABTS+) analysis and the ferric reducing antioxidant power (FRAP) assay by means of serial dilution and bioautography with the thin-layer chromatography (TLC) method. Amongst the Vachellia extracts tested, V. karroo, V. kosiensis and V. xanthophloea demonstrated the highest DPPH, ABTS+ and FRAP inhibitory activity. The antioxidant activities of DPPH were higher than those obtained by ABTS+, although these values varied among the Vachellia species. Proton nuclear magnetic resonance (1H NMR), coupled with multivariate statistical modeling tools such as principal component analysis (PCA) and orthogonal partial least squares discriminant analysis (OPLS-DA), were performed to profile metabolites responsible for the observed activity. The OPLS-DA categorized the five Vachellia species, separating them into two groups, with V. karroo, V. kosiensis and V. xanthophloea demonstrating significantly higher radical scavenging activity than V. tortilis and V. sieberiana, which clustered together to form another group with lower radical scavenging activity. Annotation of metabolites was carried out using the ultra-high-performance liquid chromatography–quadrupole time-of-flight mass spectrometry (UHPLC-qTOF-MS), and it tentatively identified 23 metabolites of significance, including epigallocatechin (m/z = 305.0659), methyl gallate (m/z = 183.0294) and quercetin (m/z = 301.0358), amongst others. These results elucidated the metabolites that separated the Vachellia species from each other and demonstrated their possible free radical scavenging activities. [ABSTRACT FROM AUTHOR]

Many rivers in urbanised catchments in South Africa are polluted by raw sewage and effluent to an extent that their ecological function has been severely impaired. The Hennops and Jukskei Rivers lying in the Hartbeespoort Dam catchment are two of the worst impacted rivers in South Africa and are in need of rehabilitation. Passive sampling (Chemcatcher® with a HLB receiving phase) together with high-resolution tandem mass spectrometry–targeted screening was used to provide high sensitivity and selectivity for the identification of a wide range of emerging pollutants in these urban waters. Over 200 compounds, including pesticides, pharmaceuticals and personal care products, drugs of abuse and their metabolites were identified. Many substances (~ 180) being detected for the first time in surface water in South Africa. General medicines and psychotropic drugs were the two most frequently detected groups in the catchment. These accounted for 49% of the emerging pollutants found. Of the general medicines, antihypertensive agents, beta-blocking and cardiac drugs were the most abundant (28%) classes detected. The Hennops site, downstream of a dysfunctional wastewater treatment plant, was the most polluted with 123 substances detected. From the compounds detected, peak intensity–based prioritisation was used to identify the five most abundant pollutants, being in the order caffeine > lopinavir > sulfamethoxazole > cotinine > trimethoprim. This work provides the largest available high-quality dataset of emerging pollutants detected in South African urban waters. The data generated in this study provides a solid foundation for subsequent work to further characterise (suspect screening) and quantify (target analysis) these substances. [ABSTRACT FROM AUTHOR]

Information about several papers discusses at a conference held at International Conference Centre in Durban, South Africa from April 16-20, 2012 sponsored by the International Committee for Non-destructive Testing on non-destructive testing (NDT) analysis techniques is presented. Topics include role of time-of-flight mass spectrometry in NDT, laser based NDT techniques and inspection technique of rail tracks. The conference featured speech by Nobel Prize winner Harold Groto for chemistry.