Anti-inflammatory Potentials of Various Oxine Compound Series as Cyclooxygenase-2 (COX-2) and Lipoxygenase (LOX) Inhibitors: Induced-Fit Molecular Docking and Pharmacokinetic Prediction Studies

Tomy Muringayil Joseph, Debarshi Kar Mahapatra


The present investigation is an exploration of multiple oxine series in inhibiting crucial anti-inflammatory targets such as cyclooxygenase-2 (COX-2) (PDB ID: 3LN1) and lipoxygenase (LOX) (PDB ID: 1N8Q) by employing the Glide module of Maestro 9.1 software for induced fit docking (IFD). The study also focuses in exploration towards the essential pharmacokinetic parameters (QPlogPo/w, QPlogS, predicted aqueous solubility, QPPCaco, QPPMDCK, and percentage of human oral absorption). The study highlighted the prime importance of oxine-based hererocycles in the upcoming anti-inflammatory drug discovery research programs and their further development as emerging candidates in the near future.
Keywords: Oxine, docking, anti-inflammatory, COX-2, LOX

Cite this Article

Joseph TM, Mahapatra DK. Anti-inflammatory Potentials of Various Oxine Compound Series as Cyclooxygenase-2 (COX-2) and Lipoxygenase (LOX) Inhibitors: Induced-Fit Molecular Docking and Pharmacokinetic Prediction Studies. Research & Reviews: Journal of Computational Biology. 2018; 7(3):


Oxine, Docking, Anti-inflammatory, COX-2, LOX, Pharmacokinetics

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