Induced-Fit Molecular Docking and Pharmacokinetic Prediction Studies of Two Phenanthrene Compound Series as Potential Cyclooxygenase-2 (COX-2) and Lipoxygenase (LOX) Inhibitors: Edema Reducing Prospects of the Emerging Candidates

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/(rrjobi).v5i3.242

Keywords:

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

Abstract

The existing explorative study involved determining the anti-inflammatory potential of two inter-linked series of phenanthrene compounds against vital targets such as cyclooxygenase-2 (COX-2) (PDB ID: 3LN1) and lipoxygenase (LOX) (PDB ID: 1N8Q) by induced fit docking (IFD) technique, employing the Glide module of Maestro 9.1 software. In addition to it, the comprehensive pharmacokinetic parameters (all 33 critical aspects) were determined using the QikProp module. The study opened avenues for developing the unexplored class of phenanthrene in developing future molecules of high pharmacodynamics attributes.

 

Keywords: Phenanthrene, docking, anti-inflammatory, COX-2, LOX, pharmacokinetics

 

Cite this Article

Tomy Muringayil Joseph, Debarshi Kar Mahapatra. Induced-Fit Molecular Docking and Pharmacokinetic Prediction Studies of Two Phenanthrene Compound Series as Potential Cyclooxygenase-2 (COX-2) and Lipoxygenase (LOX) Inhibitors: Edema Reducing Prospects of the Emerging Candidates. Research & Reviews: A Journal of Bioinformatics. 2018; 5(3): 1–8p.

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

     

References

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Joseph TM, Mahapatra DK. A Nascent Step towards the Discovery of New Generation Non-Steroidal Anti-inflammatory Agents (NSAIDs): Induced-Fit Molecular Docking and Pharmacokinetic Prediction Studies of Some Chromene Derivatives as Potential Cyclooxygenase-2 (COX-2) and Lipoxygenase (LOX) Inhibitors. Res Rev J Boinformat. 2018; 5(2): 1-7p.

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Published

2019-01-24

Issue

Vol. 5 No. 3 (2018)

Section

Research Article

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