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Inventi Rapid: Molecular Modeling

Articles

  • Inventi:prmm/25686/21
    10,13-dimethyl-6-methylheptan-2-yl)-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl) Derivatives: In-Silico Molecular Docking Based Lipoxygenase Inhibition Study
    01-Jul-2018 Research 2018 : July-September
    Tomy Muringayil Joseph*, Debarshi Kar Mahapatra

    The current investigation involved Maestro 9.1 software assisted in-silico molecular docking based exploration of 5-lipoxygenase (PDB ID: 1N8Q) inhibitory potentials of some 10,13-dimethyl-6-methylheptan-2-yl)-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl) derivatives; (R,3E,7E)-((3R,10R,13R,14R)-10,13-dimethyl-17-((S)-6-methylheptan-2-yl)-2,3,4,7, 8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl) -5-hydroxy-3-methyl-9-methyleneundeca-3,7-dienoate (1), (E)-((3R,10R,13R,14R)-10,13-dimethyl-17-((S)-6-methylheptan-2-yl)-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro -1H-cyclopenta[a]phenanthren-3-yl)-6-oxooct-4-enoate (2) and (S)-1-((3R,10R,13R,14R)-10,13-dimethyl-17-((R)-6-methylheptan-2-yl)-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl) -5-methyl-3-((R,E)-1-amino-3-ethyl-6-oxohept-3-enyl)pentanedioate (3) which will have enormous significance in suppressing inflammatory responses. All the inhibitors (1-3) exhibited excellent interaction with the target, displaying impressive Glide scores of -8.59 Kcal/mol, -8.41 Kcal/mol and -9.47 Kcal/mol. The Van der Waals contacts of the inhibitors were found to be 819 (1), 1263 (2) and 1543 (3), respectively. The best binding was displayed by inhibitor 3, by the amine moiety which strongly binds with the amino acid residues Gln609 and Leu607. The carbonyl oxygen interacted with Arg596 (1), Gln557 (2) and Asn180 (3), respectively. The study demonstrated a significant interaction of the 10,13-dimethyl-6-methylheptan-2-yl)-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl) derivatives, as revealed by high Glide Score against lipoxygenase, by the virtue of oxygen and nitrogen atoms present in the scaffold which made hydrogen bonds with the active site amino acid residues. This may be translated as a leading approach of suppressing inflammatory responses and symptoms. Therefore, the study will enlighten the path for medicinal chemists while designing specific inhibitors based on this scaffold against any molecular target.

    How to Cite this Article
    Tomy Muringayil Joseph, Debarshi Kar Mahapatra. 10,13-dimethyl-6-methylheptan-2-yl)-tetradecahydro -1H-cyclopenta[a]phenanthren-3-yl) Derivatives: In-Silico Molecular Docking Based Lipoxygenase Inhibition Study. Inventi Rapid: Molecular Modeling, 2018(3):1-3, 2018.
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