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Inventi Rapid - Molecular Modeling

Articles

  • Inventi:pmm/25720/18
    5,5-DIMETHYL-DECAHYDRO-5H-BENZO[H]NAPHTHO[1,2-C] CHROMENE DERIVATIVES AS 5-LIPOXYGENASE INHIBITORS: IN-SILICO DOCKING STUDY
    Tomy Muringayil Joseph*, Debarshi Kar Mahapatra

    5-LOX is predominantly involved in the inflammatory and allergic reactions as it facilitates the synthesis of the more potent inflammatory mediator; leukotrienes (LTs). In several human ailments like psoriasis, asthma, rheumatoid arthritis, colitis ulcerosa and allergic rhinitis, a very high level of LTs have been observed. The best way of reducing the inflammation is the complete termination of LT production which can be achieved directly or indirectly by the inhibition of the lipoxygenase pathway. The current research emphasis on anti-inflammatory screening of two molecules; 5,5-dimethyl-decahydro-5H-benzo[h]naphtho[1,2-c]chromene scaffold; (6aS,6bR,8aR,10R,12bR)-10,14-dihydroxy-5,5-dimethyl-6,6a,6b,7,8,8a,9,10,11,12b-decahydro-5H-benzo[h]naphtho[1,2-c]chromene-8a-carbaldehyde (1) and (6aR,6bS,8aR,10R,12bR,14aR)-8a-acetyl-10-hydroxy-5,5-dimethyl-6,6a,7,8,8a,9,10,11,12b,14a-decahydro-5H-benzo[h]naphtho[1,2-c]chromen-14(6bH)-one (2) as the 5-LOX inhibitor by utilizing the Maestro 9.1 software mediated induced-fit molecular docking method. The current research represented a molecular docking study which helped in revealing the essential structural features for modulating LOX. In the ligand 1, the obtained Glide Score was found to be -9.67 Kcal/mol whereas the ligand 2 expressed higher Glide Score of -10.95 Kcal/mol. From this study, a number of postulations may be expressed related to the essential structural requirements. First, a hydroxyl group attached to the chromene scaffold is essential for interacting with the active site of LOX. Secondly, it may be believed that stereochemistry has a thoughtful role in mediating inflammatory mediator suppression. Therefore, this study will definitely motivate the researchers across the world in further exploring the 5,5-dimethyl-decahydro-5H-benzo[h]naphtho[1,2-c]chromene scaffold for modulating a large number of biological targets by rationally designing optimized, better, and potent inhibitors.

    How to Cite this Article
    Tomy Muringayil Joseph, Debarshi Kar Mahapatra. 5,5-dimethyl-decahydro-5H-benzo[h]naphtho[1,2-c] chromene Derivatives as 5-Lipoxygenase Inhibitors: In-Silico Docking Study. Inventi Rapid: Molecular Modeling, 2018(3):1-3, 2018.
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