Quantitative structure–activity relationship based modeling of substituted indole Schiff bases as inhibitor of COX-2

Abstract We have performed the quantitative structure activity relationship (QSAR) study for N-1 and C-3 substituted indole shiff bases to understand the structural features that influence the inhibitory activity toward the cyclooxygenase-2 (COX-2) enzyme. The calculated QSAR results revealed that the drug activity could be modeled by using molecular connectivity indices ( 0 χ , 1 χ , 2 χ ), wiener index (W) and mean wiener index (WA) parameters. The predictive ability of models was cross validated by evaluating the low residual activity, appreciable cross validated r 2 values ( R cv 2 ) and leave one out (LOO) technique.