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

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• 作者：M. C. Sharma ; S. Sharma
• 关键词：Pyrido [2 ; 3 ; d] pyrimidine ; 2D ; QSAR ; k ; Nearest Neighbor ; Antihypertensive activity ; Partial least squares
• 刊名：Network Modeling Analysis in Health Informatics and Bioinformatics
• 出版年：2017
• 出版时间：December 2017
• 年：2017
• 卷：6
• 期：1
• 全文大小：
• 刊物主题：Health Informatics; Applications of Graph Theory and Complex Networks; Health Informatics; Bioinformatics; Computational Biology/Bioinformatics;
• 出版者：Springer Vienna
• ISSN：2192-6670
• 卷排序：6

文摘

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 (r2) of 0.7751; a significant, cross-validated correlation coefficient (q2) 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.