An Integrative In Silico Mathematical Modelling Study of The Anti-Cancer Effect of Clove Extract ( Syzygium aromaticum ) Combined with In Vitro Metabolomics Study Using 1HNMR Spectroscopy.

BACKGROUND: Clove oil is known for its medicinal properties. The mechanism of anti-cancer properties of Syzygium aromaticum were investigated by mathematical modelling on the genome scale with metabolomics using 1H Nuclear Magnetic Resonance spectroscopy on Raji cells. OBJECTIVES: An integrative analysis correlated the metabolites identified by 1HNMR and genes with the detected pathways. MATERIALS AND METHODS: Raji cells treated with clove oil were collected and sent for 1HNMR spectroscopy and the spectra analyzed by MATLAB and Human Metabolome Database for metabolite identification. Pathway and topology analysis was implemented using the genes and metabolites in the integrative analysis of Metaboanalyst software. RESULTS: 50% inhibitory concentration of clove oil was 50 µg/ml and the model anticipated 74 genes with differentiating metabolites being some amino acids, cholesterol and fucose. CONCLUSION: The integrative study predicted that the anti cancer mechanism of clove oil involves novel enzymes, as likely drug targets, 24-dehydrocholesterol reductase and 7-dehydrocholesterol reductase in cholesterol biosynthesis, dehydrofolate reductase in one carbon metabolism and serine palmitoyl-transferase long chain in sphingolipid biosynthesis.

Corrigendum to "The Effect of Aqueous Extract of Cinnamon on the Metabolome of Plasmodium falciparum Using (1)HNMR Spectroscopy".

[This corrects the article DOI: 10.1155/2016/3174841.].

The Effect of Aqueous Extract of Cinnamon on the Metabolome of Plasmodium falciparum Using (1)HNMR Spectroscopy.

Malaria is responsible for estimated 584,000 deaths in 2013. Researchers are working on new drugs and medicinal herbs due to drug resistance that is a major problem facing them; the search is on for new medicinal herbs. Cinnamon is the bark of a tree with reported antiparasitic effects. Metabonomics is the simultaneous study of all the metabolites in biological fluids, cells, and tissues detected by high throughput technology. It was decided to determine the mechanism of the effect of aqueous extract of cinnamon on the metabolome of Plasmodium falciparum in vitro using (1)HNMR spectroscopy. Prepared aqueous extract of cinnamon was added to a culture of Plasmodium falciparum 3D7 and its 50% inhibitory concentration determined, and, after collection, their metabolites were extracted and (1)HNMR spectroscopy by NOESY method was done. The spectra were analyzed by chemometric methods. The differentiating metabolites were identified using Human Metabolome Database and the metabolic cycles identified by Metaboanalyst. 50% inhibitory concentration of cinnamon on Plasmodium falciparum was 1.25 mg/mL with p < 0.001. The metabolites were identified as succinic acid, glutathione, L-aspartic acid, beta-alanine, and 2-methylbutyryl glycine. The main metabolic cycles detected were alanine and aspartame and glutamate pathway and pantothenate and coenzyme A biosynthesis and lysine biosynthesis and glutathione metabolism, which are all important as drug targets.