Molecular vibration-activity relationship in the agonism of adenosine receptors.
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.
Department of Thoracic and Cardiovascular Surgery, Konkuk University Medical Center, Konkuk University School of Medicine, Seoul 143-729, Korea.
Hyun Keun
HK
Chee
Department of Pharmacology, Inje University College of Medicine, Busan 614-735, Korea.
S June
SJ
Oh
G-protein-coupled receptors; corralled intensity of molecular vibrational frequency; molecular descriptor; molecular vibration-activity relationship; purinergic P1 receptors