­
­
­
­

Inventi Rapid - Molecular Modeling

Articles

  • Inventi:pmm/25749/18
    PHARMACOKINETICS PROPERTIES PREDICTIONS OF NOVEL DECAHYDROPHENANTHREN-ONE SCAFFOLD BEARING COMPOUNDS
    Tomy Muringayil Joseph*, Debarshi Kar Mahapatra

    In the studies done so far, the potentials of two molecules of decahydrophenanthren-one scaffold; (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) as cyclooxygenase-2 (COX-2) and 5-lipoxygenase (5-LOX) inhibitors of anti-inflammatory perspective have been established by induced-fit molecular docking method by using GLIDE module in Maestro 9.1 software. As pharmacokinetics properties are essential for the classes of drug to exhibit the desired time-bound pharmacological effect, in the current research, the crucial pharmacokinetics properties (total 33) of the two molecules were predicted and comprehensively studied by using the QikProp module of the Maestro 9.1 software. The present study focused on a number of pharmacokinetics cum toxicity parameters of compounds of decahydrophenanthren-one scaffold that have an influential role in mediating the pharmacodynamic effects. An amazing 100% oral absorption was predicted for both the compounds. The maximal transdermal transport rate and skin permeability values were noticed to be low and the alternative route seems to be irrelevant. A significantly high human intestinal absorption and cellular penetration may be predicted for both the compounds owing to the high (>500) values of Apparent MDCK and Apparent Caco-2. The ligand 1 was found to be privileged in terms of log P value, serum protein binding, CNS activity and Jorgensen Rule of 3. However, both the compounds followed Lipinski Rule of 5 and have the least chances of cardiotoxicity. Thus, the research will give ample directions for the rational design of novel decahydrophenanthren-one scaffold bearing molecules with better pharmacokinetics and toxicity attributes.

    How to Cite this Article
    Tomy Muringayil Joseph, Debarshi Kar Mahapatra. Pharmacokinetics Properties Predictions of Novel Decahydrophenanthren-one Scaffold bearing Compounds. Inventi Rapid: Molecular Modeling, 2018(3):1-3, 2018.
    Download Full Text