Quantitative structure-activity relationship studies of cyclooxygenase inhibitors: A comprehensive analysis

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.(c) 2005 Wiley-Liss, Inc.