A rationale for the activity profile of benzenesulfonamide derivatives as cyclooxygenase (COX) inhibitors

作者：Sharma Brij Kishore^*; Singh Prithvi; Shekhawat Manju; Pilania Pradeep

来源：European Journal of Medicinal Chemistry, 2010, 45(6): 2389-2395.

DOI：10.1016/j.ejmech.2010.02.019

• Benzenesulfonamides
• COX inhibitors
• QSAR
• DRAGON descriptors
• CP-MLR

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.

• 出版日期2010-6