Predicting the Anti-Inflammatory Activity of Novel 5-Phenylsulfamoyl-2(2-Nitroxy) (Acetoxy) Benzoic acid derivatives using 2D and 3D-QSAR (kNN-MFA) Analysis

The quantitative structure-activity relationship (QSAR) analyses were carried out for a series of new side chain modified 5-phenylsulfamoyl-2-(2-nitroxy) (acetoxy) benzoic acid derivatives to find out the structural requirements of their anti-inflammatory activities. The statistically significant best 2D QSAR models for antiinflammatory activity having correlation coefficient (r²) = 0.897 and cross validated squared correlation coefficient (q²) = 0.701 with external predictive ability (pred_r²) = 0.390 were developed by multiple linear regression coupled with genetic algorithm (GA-MLR) and stepwise (SW-MLR) forward algorithm, respectively. The results of the present study may be useful on the designing of more potent analogues as antimalarial agents.