An Integrative In Silico Mathematical Modelling Study of The Anti-Cancer Effect of Clove Extract (Syzygium aromaticum) Combined with In Vitro Metabolomics Study Using (1)HNMR 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 (1)HNMR and genes with the detected pathways. MATERIALS AND METHODS: Raji cells treated with clove oil were collected and sent for (1)HNMR 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.