Hologram and Receptor-Guided 3D QSAR Analysis of Anilinobipyridine JNK3 Inhibitors
- Hologram and Receptor-Guided 3D QSAR Analysis of Anilinobipyridine JNK3 Inhibitors
- 정재윤; 조은성; 하정미
- JNK3; QSAR; CoMFA; CoMSIA; HQSAR
- Issue Date
- Bulletin of the Korean Chemical Society
- VOL 30, NO 11, 2739-2748
- 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.
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