2D QSAR of heteroaryl-substituted propanolamines as antihypertensive agents

Medicinal Chemistry Research
2014.0

Abstract

Propanolamines are well known for their ability to reduce blood pressure. A number of propanolamines have been approved as antihypertensive agents. A series of propanolamines was selected and different models based on multiple linear regression (MLR) were generated to find out correlation between the physicochemical parameters and the biological activity. MLR coupled with stepwise variable selection led to a statistically significant model with coefficient of determination (r 2 ) of 0.85 and crossvalidated correlation coefficient (q2 ) of 0.78. Design of novel propanolamine molecules has been performed on the basis of chemical information obtained from descriptors of QSAR equations.

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