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Inventi Rapid - Molecular Modeling

Articles

  • Inventi:pmm/25719/18
    CYCLOOXYGENASE-2 INHIBITORY POTENTIALS OF DECAHYDROPHENANTHREN-ONE DERIVATIVES: IN-SILICO INDUCED-FIT DOCKING STUDY
    Tomy Muringayil Joseph*, Debarshi Kar Mahapatra

    Various inflammatory mediators implicated in the pathological process include prostaglandins (PG), thromboxanes and leukotrienes. The production of various PG is directed by the coordinated activity of eicosanoid forming enzymes named cyclooxygenase (COX). However, they are not devoid of gastrointestinal effects entirely and their use (like all NSAIDs) has been associated with a higher risk of stroke and heart attack. The present research is a maiden attempt to explore the anti-inflammatory potential of some unexplored decahydrophenanthren-one derivatives with a belief of developing potent compounds with reduced associated side-effects. Here, the two molecules; (4bS,7S,8aS)-1,1,4b-trimethyl-7-vinyl-1,4b,5,6,7,8,8a,9,10,10a-decahydrophenanthren-3(2H)-one (1) and (2R,4aR,7R,10aS)-7-hydroxy-2-vinyl-2,3,4a,4b,5,6,7,8,10, 10a-decahydrophenanthren-4(1H)-one (2) were screened for their COX-2 inhibitory perspectives as future anti-inflammatory agent by using induced-fit molecular docking technique against PDB crystal structure (PDB ID: 3LN1) by employing Maestro 9.1 software. The IFD studies highlighted the potentials of both the ligands in exhibiting interaction with the amino acid residues present at the active site of the inflammatory mediator COX-2, thereby facilitating the anti-inflammatory activity. The ligand 1 displayed demonstrated highest Glide Score of -8.67 Kcal/mol, followed by ligand 2 with Glide Score of -7.02 Kcal/mol. This docking study of theses future NSAIDs revealed the imperative structure necessities for the modulation of the biological activity. Based on the promising anti-inflammatory effect, these low-molecular-weight ligands of decahydrophenanthren-one scaffold will definitely inspire the modern era researchers in developing better and more potent, optimized analogs for overcoming the present limitations.

    How to Cite this Article
    Tomy Muringayil Joseph, Debarshi Kar Mahapatra. Cyclooxygenase-2 Inhibitory Potentials of Decahydrophenanthren-One Derivatives: In-Silico Induced-Fit Docking Study. Inventi Rapid: Molecular Modeling, 2018(3):1-3, 2018.
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