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Letters in Organic Chemistry

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

DOI: 10.2174/157017808785982194

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

Page: [544 - 554] Pages: 11

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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.

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