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http://dx.doi.org/10.5808/GI.2013.11.4.282

Molecular Vibration-Activity Relationship in the Agonism of Adenosine Receptors  

Chee, Hyun Keun (Department of Thoracic and Cardiovascular Surgery, Konkuk University Medical Center, Konkuk University School of Medicine)
Oh, S. June (Department of Pharmacology, Inje University College of Medicine)
Publication Information
Genomics & Informatics / v.11, no.4, 2013 , pp. 282-288 More about this Journal
Abstract
The molecular vibration-activity relationship in the receptor-ligand interaction of adenosine receptors was investigated by structure similarity, molecular vibration, and hierarchical clustering in a dataset of 46 ligands of adenosine receptors. The resulting dendrogram was compared with those of another kind of fingerprint or descriptor. The dendrogram result produced by corralled intensity of molecular vibrational frequency outperformed four other analyses in the current study of adenosine receptor agonism and antagonism. The tree that was produced by clustering analysis of molecular vibration patterns showed its potential for the functional classification of adenosine receptor ligands.
Keywords
corralled intensity of molecular vibrational frequency; G-protein-coupled receptors; molecular descriptor; molecular vibration-activity relationship; purinergic P1 receptors;
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