Genomics Inform.  2013 Dec;11(4):282-288. 10.5808/GI.2013.11.4.282.

Molecular Vibration-Activity Relationship in the Agonism of Adenosine Receptors

• Chee HK
• Oh SJ

• KMID: 2166514
• DOI: http://doi.org/10.5808/GI.2013.11.4.282

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.

Keyword

corralled intensity of molecular vibrational frequency; G-protein-coupled receptors; molecular descriptor; molecular vibration-activity relationship; purinergic P1 receptors

MeSH Terms

Adenosine*
Classification
Dataset
Dermatoglyphics
Felodipine*
Ligands
Receptors, G-Protein-Coupled
Receptors, Purinergic P1*
Subject Headings
Vibration
Adenosine
Felodipine
Ligands
Receptors, G-Protein-Coupled
Receptors, Purinergic P1