DEVELOPMENT OF A CREDIBLE QSAR AND K NEAREST NEIGHBOR MODELS FOR IMIDAZOLYL DERIVATIVES

Abstract

Quantitative Structure-Activity Relationship studies were performed for correlating the imidazolyl derivatives and their activity using molecular modeling studies. The statistically significant best 2D model was having correlation coefficient = 0.8221 and cross-validated squared correlation coefficient = 0.7534 with external predictive ability of pred_r2 = 0.7716. Molecular field analysis was used to construct the best 3D-QSAR model showing good correlative and predictive capabilities in terms of q2 =0.6781 and pred_r2 =0.7299. The molecular field analysis (MFA) contour plots provided further understanding of the relationship between structural features of Imidazolyl derivatives and their activities which should be applicable to design newer potential antihypertensive agents.