An IntegrativeMathematical Modelling Study of The Anti-Cancer Effect of Clove Extract () Combined withMetabolomics Study UsingHNMR Spectroscopy.
Iran J Biotechnol. 2020 Jul ;18(3):e2336. Epub 2020 Jul 1. PMID: 33850939
Background: Clove oil is known for its medicinal properties. The mechanism of anti-cancer properties ofwere 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 byHNMR and genes with the detected pathways.
Materials and Methods: Raji cells treated with clove oil were collected and sent forHNMR 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 50µg/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.