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A Quantitative Structure-Activity Relationship and Molecular Modeling Study on a Series of Heteroaryl- and Heterocyclyl-Substituted Imidazo[1,2-a]Pyridine Derivatives Acting as Acid Pump Antagonists
Joint Authors
Gupta, Satya P.
Agarwal, Neeraj
Bajpai, Anubha
Source
Biochemistry Research International
Issue
Vol. 2013, Issue 2013 (31 Dec. 2013), pp.1-15, 15 p.
Publisher
Hindawi Publishing Corporation
Publication Date
2013-09-08
Country of Publication
Egypt
No. of Pages
15
Main Subjects
Abstract EN
A quantitative structure-activity relationship (QSAR) and molecular docking study has been performed on a series of heteroaryl- and heterocyclyl-substituted imidazo[1,2-a]pyridine derivatives acting as acid pump antagonists in order to have a better understanding of the mechanism of H+/K+-ATPase inhibition.
The QSAR study shows a significant correlation of activity with Global Topological Charge Indices (GTCI) of the compounds and the hydrophobic constant π of some substituents, indicating that the charge transfer within the molecule and the hydrophobic property of some substituents will be the controlling factor of the activity of these compounds and that there can be dispersion interaction between the molecules and the receptor, where some substituents may have hydrophobic interaction, too.
Based on this correlation some new compounds with higher potency have been predicted and their docking study has been performed to see if they can have better interaction with the receptor.
The ADME properties of these predicted compounds have also been reported that follow Lipinski’s rule of five.
American Psychological Association (APA)
Agarwal, Neeraj& Bajpai, Anubha& Gupta, Satya P.. 2013. A Quantitative Structure-Activity Relationship and Molecular Modeling Study on a Series of Heteroaryl- and Heterocyclyl-Substituted Imidazo[1,2-a]Pyridine Derivatives Acting as Acid Pump Antagonists. Biochemistry Research International،Vol. 2013, no. 2013, pp.1-15.
https://search.emarefa.net/detail/BIM-449030
Modern Language Association (MLA)
Agarwal, Neeraj…[et al.]. A Quantitative Structure-Activity Relationship and Molecular Modeling Study on a Series of Heteroaryl- and Heterocyclyl-Substituted Imidazo[1,2-a]Pyridine Derivatives Acting as Acid Pump Antagonists. Biochemistry Research International No. 2013 (2013), pp.1-15.
https://search.emarefa.net/detail/BIM-449030
American Medical Association (AMA)
Agarwal, Neeraj& Bajpai, Anubha& Gupta, Satya P.. A Quantitative Structure-Activity Relationship and Molecular Modeling Study on a Series of Heteroaryl- and Heterocyclyl-Substituted Imidazo[1,2-a]Pyridine Derivatives Acting as Acid Pump Antagonists. Biochemistry Research International. 2013. Vol. 2013, no. 2013, pp.1-15.
https://search.emarefa.net/detail/BIM-449030
Data Type
Journal Articles
Language
English
Notes
Includes bibliographical references
Record ID
BIM-449030