A QSAR Study Investigating the Potential Anti-Leishmanial Activity of Cationic 2-Phenylbenzofurans

Abstract

The QSAR models were developed using multiple linear regression (MLR) and partial least squares (PLS) for 41 2-phenylbenzofurans derivatives against leishmania donovani. The MLR and PLS generated comparable models with good predictive ability and all other statistical values, r, r2, r2 cv, r2 (test set) and F and S values, were 0.86, 0.74, 0.72, 0.70 and 38.56, 0.28, respectively, for MLR and r2 cv, r2 (test set) and statistical significance value were 0.71, 0.70 and 0.99, respectively, for PLS, were satisfactory. The results indicate the importance of dipole moment and Kier Chi in determining the activity of 2-phenylbenzofurans as potent antiprotozoal agents.