Positively Charged Nitrogen is Not Indispensable Requirement for Binding of Nitrogenous κ-Opioid Agonists: Insights from Docking Studies

ISSN: 1875-628X (Online)
ISSN: 1570-1808 (Print)


Volume 11, 10 Issues, 2014


Download PDF Flyer




Letters in Drug Design & Discovery

Aims & ScopeAbstracted/Indexed in

Ranking and Category:
  • 55th of 59 in Chemistry, Medicinal

Submit Abstracts Online Submit Manuscripts Online

Editor-in-Chief:
Atta-ur-Rahman, FRS
Honorary Life Fellow
Kings College
University of Cambridge
Cambridge
UK
Email: lddd@benthamscience.org

View Full Editorial Board

Subscribe Purchase Articles Order Reprints

Current: 0.845
5 - Year: 0.756

Positively Charged Nitrogen is Not Indispensable Requirement for Binding of Nitrogenous κ-Opioid Agonists: Insights from Docking Studies

Author(s): Indrani Bera and Nanda Ghoshal

Affiliation: Structural Biology & Bioinformatics Division, CSIR-Indian Institute of Chemical Biology, 4 Raja S. C. Mullick Road, Kolkata – 700 032, India.

Abstract

Induced fit docking approach was utilized to decipher the binding mode of the recently reported dibenz[b,f]1,5- oxazocine derivative having activity towards κ -Opioid receptor. The result of docking to newly resolved crystallographic structure of κ -Opioid receptor established the important interactions as two hydrogen bonds, a π-π interaction, and two hydrophobic interactions. Based on the study it is inferred that protonated nitrogen is not always essential for binding of non-peptidic nitrogen containing opioids to κ -Opioid receptor. Also, docking was performed using well-known kappa agonist pentazocine to prove different binding requirements of the dibenzo compound. A pharmacophoric model has been developed based on the previously known nitrogen containing κ -Opioid receptor agonists and the new dibenzo compound to determine the minimal 3D features, required for κ -Opioid agonist activity. To our knowledge, this is the first report of a binding mode analysis study for non-protonated nitrogen containing κ-Opioid receptor agonist.




Keywords: Agonist, Docking, Kappa opioid receptor, Non-peptidic, Opioids, Protonated nitrogen.

Purchase Online Rights and Permissions

Article Details

Volume: 11
Issue Number: 6
First Page: 809
Last Page: 813
Page Count: 5
DOI: 10.2174/1570180811666140220004853
Advertisement

Related Journals




Webmaster Contact: urooj@benthamscience.org Copyright © 2014 Bentham Science