A rationale for the activity profile of benzenesulfonamide derivatives as cyclooxygenase (COX) inhibitors.
The COX inhibition actions of benzenesulfonamides have been analyzed in terms of 0D-, 1D- and 2D-DRAGON descriptors using combinatorial protocol in multiple linear regression (CP-MLR). The derived QSAR models revealed that higher values of BEHm2 (the highest eigenvalue n.2 of Burden matrix) and C-009 (fragment CHRX2) and lower value of MATS2m (atomic masses weighted Moran autocorrelation of lag 2) are advantageous to the COX-2 inhibition activity. For a compound to be a potent COX-1 inhibitor, higher values of MATS6v (atomic van der Waals volumes weighted Moran autocorrelation of lag 6), GATS6p (atomic polarizabilities weighted Geary autocorrelation of lag 6), Hy (hydrophilic factor) and lower value of MATS5m (atomic masses weighted Moran autocorrelation of lag 5) are desirable.
Sharma
Brij Kishore
BK
Department of Chemistry, S. K. Government College, Sikar 332 001, India. bksharma_sikar@rediffmail.com
Singh
Prithvi
P
Shekhawat
Manju
M
Pilania
Pradeep
P
D016861:Cyclooxygenase Inhibitors / Q000737:chemistry* / Q000494:pharmacology*; D011451:Prostaglandin-Endoperoxide Synthases / Q000378:metabolism*; D021281:Quantitative Structure-Activity Relationship; D013449:Sulfonamides / Q000737:chemistry* / Q000494:pharmacology*; D000096926:Benzenesulfonamides
D016861:Cyclooxygenase Inhibitors; D011451:Prostaglandin-Endoperoxide Synthases; D013449:Sulfonamides; D000096926:Benzenesulfonamides