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

Authors

  • Tomy Muringayil Joseph Polymer Research Division, CSIR-Indian Institute of Chemical Technology, Hyderabad-500007, Telangana, India
  • Debarshi Kar Mahapatra Department of Pharmaceutical Chemistry, Dadasaheb Balpande College of Pharmacy, Nagpur 440037, Maharashtra, India

DOI:

https://doi.org/10.37591/rrjocb.v7i3.508

Keywords:

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

Abstract

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):
16-23p.

Author Biographies

  • Tomy Muringayil Joseph, Polymer Research Division, CSIR-Indian Institute of Chemical Technology, Hyderabad-500007, Telangana, India

    Polymer Research Division,CSIR-Indian Institute of Chemical Technology, Hyderabad-500007, Telangana, India

  • Debarshi Kar Mahapatra, Department of Pharmaceutical Chemistry, Dadasaheb Balpande College of Pharmacy, Nagpur 440037, Maharashtra, India

    Debarshi Kar Mahapatra, PhD

    Assistant Professor,

    Department of Pharmaceutical Chemistry,

    Dadasaheb Balpande College of Pharmacy,

    Nagpur 440037, Maharashtra, India

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Published

2019-01-02

Issue

Vol. 7 No. 3 (2018)

Section

Research Article

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