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Network Modeling Analysis in Health Informatics and Bioinformatics

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01-12-2017 | Original Article

Exploration of important sites of angiotensin II AT₁ receptor of Pyrido [2, 3-d] pyrimidine analogues for structural modification using computational approach

Authors: M. C. Sharma, S. Sharma

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

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Abstract

The present work provides the rationale to the changes in the structure to have more potent analogues. Substituted Pyrido [2, 3-d] pyrimidine derivatives were reported to possess potent activity for the angiotensin II AT₁ receptor antagonists. 2D-QSAR model developed gave a good predictive correlation coefficient (r ²) of 0.7751; a significant, cross-validated correlation coefficient (q ²) of 0.7041 was developed by a genetic algorithm/partial least squares method. The statistical parameters of 3D-QSAR model showed it was good cross-validated correlation coefficient and predictive correlation coefficients (q² = 0.7469 and pred_ r² = 0.7133). The developed model was found to be predictive and can be used to design potent angiotensin II AT₁ receptor antagonists prior to their synthesis for further lead modification.

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Title: Exploration of important sites of angiotensin II AT1 receptor of Pyrido [2, 3-d] pyrimidine analogues for structural modification using computational approach
Authors: M. C. Sharma
S. Sharma
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/s13721-016-0143-4

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