Chung, Jae Yoon Cho, Art E. Hah, Jung-Mi 2024-01-20T20:30:33Z 2024-01-20T20:30:33Z 2021-09-05 2009-11-20 0253-2964 https://pubs.kist.re.kr/handle/201004/131958 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 vaitro 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 oil the statistical significance of CoMFA (q(2) = 0.728, r(2) = 0.865), CoMSIA (q(2) = 0.706, r(2) = 0.960)and Hologram QSAR (HQSAR q(2) = 0 838, r(2) = 0 935). Tile 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. English WILEY-V C H VERLAG GMBH PROTEIN-KINASES ANALYSIS COMSIA DESIGN PLS Hologram and Receptor-Guided 3D QSAR Analysis of Anilinobipyridine JNK3 Inhibitors Article 1 BULLETIN OF THE KOREAN CHEMICAL SOCIETY, v.30, no.11, pp.2739 - 2748 BULLETIN OF THE KOREAN CHEMICAL SOCIETY 30 11 2739 2748 scie scopus kci ART001524867 000272759400045 2-s2.0-75849130005 Chemistry, Multidisciplinary Chemistry Article PROTEIN-KINASES ANALYSIS COMSIA DESIGN PLS JNK3 QSAR CoMFA CoMSIA HQSAR