Exploring the molecular structural requirements of 3, 4, 5-trisubstituted triazoles and imidazotriazole analogues as angiotensin II receptor using molecular modeling approach

This work presents the development of a quantitative structure-activity relationship model to predict the antihypertensive activity of 3,4,5-trisubstituted 4H-1,2,4-triazoles and a related series of 3H-imidazo [1,2b] [1,2,4] triazoles derivatives.These 4H-1,2,4-triazole and 3H-imidazo [1,2-b][1,2,4] triazoles derivatives were divided into a training set of fifty-two compounds and a test set of thirty-three compounds.The best 2D model with multiple linear regressions, giving a square correlation coefficient of 0.8173, crossvalidated squared correlation coefficient of 0.7524, and predictable ability of 0.8836, and the 3D model produced good predictive models with a cross-validated correlation coefficient of 0.7994 and external test set 0.7005 values using the stepwise variable selection k-nearest neighbor molecular field analysis approach.The results will serve as a basis for the future design of potent molecules for angiotensin II AT1 receptor for antihypertensive agents.