Hologram and Receptor-Guided 3D QSAR Analysis of Anilinobipyridine JNK3 Inhibitors

Title
Hologram and Receptor-Guided 3D QSAR Analysis of Anilinobipyridine JNK3 Inhibitors
Authors
정재윤조은성하정미
Keywords
JNK3; QSAR; CoMFA; CoMSIA; HQSAR
Issue Date
2009-11
Publisher
Bulletin of the Korean Chemical Society
Citation
VOL 30, NO 11, 2739-2748
Abstract
Hologram and three dimensional quantitative structure activity relationship (3D QSAR) studies for a series of anilinobipyridine JNK3 inhibitors were performed using various alignment-based comparative molecular field analysis (COMFA) and comparative molecular similarity indices analysis (CoMSIA). The in vitro JNK3 inhibitory activity exhibited a strong correlation with steric and electrostatic factors of the molecules. Using four different types of alignments, the best model was selected based on the statistical significance of CoMFA (q2 = 0.728, r2 = 0.865), CoMSIA (q2 = 0.706, r2 = 0.960) and Hologram QSAR (HQSAR: q2 = 0.838, r2 = 0.935). The graphical analysis of produced CoMFA and CoMSIA contour maps in the active site indicated that steric and electrostatic interactions with key residues are crucial for potency and selectivity of JNK3 inhibitors. The HQSAR analysis showed a similar qualitative conclusion. We believe these findings could be utilized for further development of more potent and selective JNK3 inhibitors.
URI
http://pubs.kist.re.kr/handle/201004/36623
ISSN
0253-2964
Appears in Collections:
KIST Publication > Article
Files in This Item:
There are no files associated with this item.
Export
RIS (EndNote)
XLS (Excel)
XML


qrcode

Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.

BROWSE