2D QSAR STUDIES OF NOVEL TRIAZOLINONE DERIVATIVES AS ANGIOTENSIN II ANTAGONISTS USING TOPOLOGICAL DESCRIPTORS

Abstract

Quantitative Structure Activity Relationship (QSAR) model on a series of triazolinone derivatives acting as angiotensin II receptor using partial least squares regression analysis was performed to compute the relationship with 2D structure descriptors. The computational studies were performed with trial version V-life Molecular Design Suite software. The developed models were validated using an internal predictive power and predictivity for the external test set of 0.8653, and 0.7981 were obtained. The F test value shows the overall statistical significance level. Models developed in this study have potential application in the prediction of binding affinity for the newly synthesized compounds.