QSAR and Docking Studies on Propenone Derivatives as Dual COX and 5- LOX Inhibitors

Title: QSAR and Docking Studies on Propenone Derivatives as Dual COX and 5- LOX Inhibitors

Volume: 5 Issue: 7

Author(s): Ponnurengam M. Sivakumar, Sethu K. Geetha Babu, Vaibhav Sharma and Mukesh Doble

Affiliation:

Keywords: Propenone, NSAID, QSAR, COX -1, COX-2, 5-LOX

Abstract: Quantitative structure activity relationships were developed for seventeen propenone derivatives reported in the literature that act as dual COX and 5-LOX inhibitors. Predominantly spatial, thermodynamic, topological, and electronic descriptors appear in the models. Docking between these compounds and COX-1, COX-2 and 5-LOX enzymes was also performed and mathematical relationships were developed between the binding energy and activity.

Cite this article as:

Sivakumar M. Ponnurengam, Geetha Babu K. Sethu, Sharma Vaibhav and Doble Mukesh, QSAR and Docking Studies on Propenone Derivatives as Dual COX and 5- LOX Inhibitors, Letters in Organic Chemistry 2008; 5 (7) . https://dx.doi.org/10.2174/157017808785982194