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Abstract

A Quantitative Structure Activity Relationship Approach to Design Angiotensin II Receptor Antagonists as Antihypertensive Agents by Knn-Mfa

The QSAR analysis is aimed at identification of structural patterns responsible for manifestation of the biological activity as well as drug receptor interactions based on certain physicochemical alignment independent parameters via QSAR and steric and electrostatic descriptors in kNN-MFA approach. A QSAR study on Angiotensin antagonists for AT1 receptor acting as antihypertensive agents is described in this article. The statistical parametric Model 5 with partial least square analysis method with coefficient of determination r2 = 0.8651 explained 86% of variance in the observed activity values. The model showed an internal predictive power (q2=0.7908) of 79% and predictivity for external test set (pred_r2 = 0.7282) about 72%. The statistically significant Model 5 shows a positive correlation with SsCH3count, T_C_N_5, and SssCH2E-index & a negative correlation with XlogP.The model was investigated for reliability and stability by using statistical analysis criteria. The model allowed the identification of relevant structural features required for the interaction with the AT1 receptor, enabling the prediction of activity of molecules.


Author(s): Parate Anupama, Sharma Rajesh, Chaturvedi Subhash Chandra

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