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

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

Journal Name: Letters in Organic Chemistry

Volume 5 , Issue 7 , 2008

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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

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Article Details

VOLUME: 5
ISSUE: 7
Year: 2008
Page: [544 - 554]
Pages: 11
DOI: 10.2174/157017808785982194
Price: $65

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