In Silico Induced-Fit Molecular Docking and Pharmacokinetic Investigations of Pentacyclic Compounds as Promising Inhibitors of Cyclooxygenase-2 (COX-2) and Lipoxygenase (LOX)

Authors

  • Tomy Muringayil Joseph 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

Abstract

The current search involves the discovery of cyclooxygenase-2 (COX-2) (PDB ID: 3LN1) and lipoxygenase (LOX) (PDB ID: 1N8Q) inhibitory potentials of some pentacyclic macromolecules by employing the Maestro 9.1 software where Glide module was utilized for the induced-fit docking (IFD). In addition to it, the critical pharmacokinetic aspects such as QPPMDCK, QPlogPo/w, % human oral absorption, QPPCaco, and QPlogS were estimated. The study fruitfully opened the therapeutic pharmacodynamic perspectives and pharmacokinetic attributes of some macromolecular structures in the upcoming area of inflammation.

 

Keywords: Anti-inflammatory, cyclooxygenase-2 (COX-2), lipoxygenase (LOX), docking, pentacyclic, pharmacokinetics

 

Cite this Article

Tomy Muringayil Joseph, Debarshi Kar Mahapatra. In Silico Induced-Fit Molecular Docking and Pharmacokinetic Investigations of Pentacyclic Compounds as Promising Inhibitors of Cyclooxygenase-2 (COX-2) and Lipoxygenase (LOX). Research & Reviews: A Journal of Drug Design & Discovery. 2018; 5(2): 13–17p.

Author Biography

  • 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

2018-11-01

Issue

Vol. 5 No. 2 (2018)

Section

Research Article

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