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Network Modeling Analysis in Health Informatics and Bioinformatics

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01-12-2017 | Original Article

Prediction of structural requirements of AT₁ receptor through application of pharmacophore-based 3D-QSAR studies

Authors: M. C. Sharma, D. V. Kohli

Published in: Network Modeling Analysis in Health Informatics and Bioinformatics | Issue 1/2017

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Abstract

In the present study, two/three-dimensional quantitative structure activity relationship models using 2D QSAR and pharmacophore approaches were developed for a series of benzimidazole derivatives as angiotensin II receptor AT₁ receptor antagonists. The 2D QSAR model was developed using partial least square analysis in VLife MDS and helps in identifying the descriptors. The best 2D QSAR equation has squared correlation coefficient (r ²) 0.8162. Pharmacophore hypothesis significant 3D-QSAR model with partial least square factor (r ² = 0.9391) and (Q ² = 0.7155), for the set of compounds. The study provides new compounds designing of more potent antihypertensive agents in the future before their synthesis.

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Title: Prediction of structural requirements of AT1 receptor through application of pharmacophore-based 3D-QSAR studies
Authors: M. C. Sharma
D. V. Kohli
Publication date: 01-12-2017
Publisher: Springer Vienna
Published in: Network Modeling Analysis in Health Informatics and Bioinformatics / Issue 1/2017
Print ISSN: 2192-6662
Electronic ISSN: 2192-6670
DOI: https://doi.org/10.1007/s13721-017-0160-y

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