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Articles

Vol. 2 No. 1 (2011): January – March 2011

QSAR Modeling of Substituted Benzimidazole Derivative as Angiotensin II-AT1 Receptor Antagonist: WHIM Descriptors

DOI
https://doi.org/10.37285/ijddd.2.1.4
Submitted
November 28, 2024
Published
2024-12-08

Abstract

Selective inhibition of Angiotensin II (Ang II) is an important strategy for design of Ang II-AT1 receptor antagonist which is devoid of the common side effects of angiotensin converting enzyme inhibitors (ACEIs). QSAR study of 4, 5, 6, and 7 substituted benzimidazole analogs were performed using Dragon 2.1 (Milano Chemometrics) for antagonism of Ang II. The study was carried out on 33 compounds; mathematical models were obtained by means of the sequential multiple linear regression analysis (SMLR). QSAR analysis have produced good predictive models and give statistically significant correlations of selective Ang II antagonism with WHIM descriptors concerning size, symmetry, shape and distribution of molecules atom. The predictive ability of the resulting QSAR model was evaluated by cross validated correlation coefficient (q2 = 0.659). It was able to describe more than 68% of the variance in the experimental activity. This QSAR study helps in design and prediction of Ang II inhibitory activity of novel substituted benzimidazole Ang II-AT1 receptor antagonist.

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