­
­
­
­

Inventi Impact - Molecular Modeling

Articles

  • Inventi:pmm/22607/17
    IN-SILICO MOLECULAR DOCKING OF CUMINALDEHYDE AND ITS BIOCONVERTED LIGANDS AS LIPOXYGENASE AND CYCLOOXYGENASE-2 INHIBITORS
    Tomy Muringayil Joseph*, Debarshi Kar Mahapatra

    Cuminum cyminum (family Apiaceae) is used as an ingredient in many home remedies and ayurvedic preparations. The strong aroma of cumin seeds is due to the presence of compound cuminaldehyde or 4-isopropylbenzaldehyde. Cuminaldehyde is also the constituent of several essential oils of eucalyptus, myrrh, cassia, cumin and many other plants. From the literature, it was observed that no such evidence of cuminaldehyde, a prime constituent of numerous essential oil containing plants as an anti-inflammatory agent has been indicated against any specified target. By utilizing in-silico approach using docking technique(s), the binding sites of the ligand were explored. The role of cuminaldehyde and its bioconverted ligands as anti-inflammatory agent were investigated by in-silico molecular docking method utilizing lipoxygenase (LOX) and cyclooxygenase-2 (COX-2) as the target. The bioconverted molecules were 10 predicted molecules, which were predicted by the server based on the degradation of cuminaldehyde by both aerobic and anaerobic biotransformation applying specifically designed algorithms. The study revealed the role of cuminaldehyde as the potential candidate for preventing inflammation, based on the Dock Score. It was also found that the bioconverted compounds, probably formed by the degradation of cuminaldehyde by microbes, demonstrated more potent activity than the parent compound. Analogs 3, 6, 8, 10 and 11 displayed remarkably high binding affinity with both the inflammatory targets; LOX and COX. Except compound 9, all the other molecules exhibited significant COX-2 inhibition. Thus, the study revealed the ability of cuminaldehyde and its predicted bioactivated components as an anti-inflammatory candidate.

    How to Cite this Article
    Tomy Muringayil Joseph, Debarshi Kar Mahapatra. In-Silico Molecular Docking of Cuminaldehyde and its Bioconverted Ligands as Lipoxygenase and Cyclooxygenase-2 Inhibitors. Inventi Impact: Molecular Modeling, 2017(3):118-121, 2017.
    Download Full Text