Modeling of some cyclic peroxy ketals for their Antimalarial Activities

Abstract

In this work a set of some cyclic peroxy ketals were tested for their antimalarial activities. Quantitative structure activity relationship (QSAR) analysis was applied to 20 organic compounds of the above mentioned derivatives using Physicochemical, informational and 2D-autocorelation parameters and modeled their antimalarial activity (logIC₅₀) values. The multiple regression analysis clearly indicates that ⁵BIC ,¹IC, MATS4v and  ST  parameters yielded the best model having  R² value of 0.9515. The predictive powers of the models were explained using LOO (Leave-One-Out) Cross validation procedure. The results are also discussed on the basis of ridge regression.