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.
Letters in Organic Chemistry
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.
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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
DOI https://dx.doi.org/10.2174/157017808785982194 |
Print ISSN 1570-1786 |
Publisher Name Bentham Science Publisher |
Online ISSN 1875-6255 |
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