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Quantitative structure–activity relationship studies of cyclooxygenase inhibitors: a comprehensive analysis

Quantitative structure–activity relationship studies of cyclooxygenase inhibitors: a... A quantitative structure‐activity relationship (QSAR) analysis of 10 structurally diverse set of compounds recently reported as cyclooxygenase (COX) inhibitors has been performed using ClogP, CMR, aromatic substituent constants, and suitable indicator variables. These revealed several important physicochemical and structural requirements for COX‐1, COX‐2 inhibitory activity, and selective inhibition of COX‐2 versus COX‐1 among these novel ligands. Seventeen QSAR models reported herein provide interesting insights in understanding the hydrophobic, steric, electronic, and structural requirements of COX inhibition among these individual set of compounds. These results may be used to further the design and development of selective COX‐2 inhibitors among these newly reported COX inhibitors. Drug Dev Res 64:220–231, 2005. © 2005 Wiley‐Liss, Inc. http://www.deepdyve.com/assets/images/DeepDyve-Logo-lg.png Drug Development Research Wiley

Quantitative structure–activity relationship studies of cyclooxygenase inhibitors: a comprehensive analysis

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References (36)

Publisher
Wiley
Copyright
Copyright © 2005 Wiley‐Liss, Inc., A Wiley Company
ISSN
0272-4391
eISSN
1098-2299
DOI
10.1002/ddr.10432
Publisher site
See Article on Publisher Site

Abstract

A quantitative structure‐activity relationship (QSAR) analysis of 10 structurally diverse set of compounds recently reported as cyclooxygenase (COX) inhibitors has been performed using ClogP, CMR, aromatic substituent constants, and suitable indicator variables. These revealed several important physicochemical and structural requirements for COX‐1, COX‐2 inhibitory activity, and selective inhibition of COX‐2 versus COX‐1 among these novel ligands. Seventeen QSAR models reported herein provide interesting insights in understanding the hydrophobic, steric, electronic, and structural requirements of COX inhibition among these individual set of compounds. These results may be used to further the design and development of selective COX‐2 inhibitors among these newly reported COX inhibitors. Drug Dev Res 64:220–231, 2005. © 2005 Wiley‐Liss, Inc.

Journal

Drug Development ResearchWiley

Published: Apr 1, 2005

Keywords: QSAR; COX‐1; COX‐2; ClogP; CMR

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