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: Syzygium aromaticum or cloves are known for many medicinal properties. Its anti-cancer properties have been reported. In cancer research, mathematical modelling approaches have become significantly more numerous and can result in new approaches for cancer treatment. Metabolomics uses throughput technology and chemometrics for identification of the metabolome. An integrated method using 1HNMR spectroscopy and mathematical modelling was used to identify the genes which are affected due to the anticancer attributes of clove oil. Objectives: 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. An integrative analysis correlated the identified metabolites and genes with the detected pathways. Materials and Methods: Raji cells treated with clove oil were collected and sent for spectroscopy, and the spectra were 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. The model anticipated 74 genes and 50% inhibitory concentration of clove oil was 50 µg/ml and the differentiating metabolites were some amino acids, cholesterol and fucose.Conclusion: The integrative study predicted that the 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.