QSAR Analysis of Novel Dicationic 2-Phenylbenzofurans as Potent Anti-Leishmanial Agents

Abstract: The QSAR study was conducted on 41, dicationic 2-Phenylbenzofurans derivatives with L. donovani DNA minor groove inhibitory activity using Multiple Linear Regression (MLR) and Partial Least Squares (PLS) methods. The statistical values from both the techniques were analyzed and compared to establish the good predictability of the models obtained. The MLR and PLS generated comparable models with good predictive ability and all other statistical values, r, r2, r2cv, r2 (test set) and F and S values, were 0.874, 0.765, 0.716, 0.718 and 22.804, 0.284, respectively, for MLR and r2, r2cv, r2 (test set) and statistical significance value were 0.758, 0.704, 0.710 and 0.99, respectively, for PLS, were satisfactory. The results obtained from this study indicate that the electronic descriptors play an important role in determining the anti-leishmanial activity of the compounds.

Keywords: TSAR, MLR, PLS, L. Donovani DNA Minor Groove