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Novel scaffold evolution through combinatorial 3D-QSAR model studies of two types of JNK3 inhibitors

Title
Novel scaffold evolution through combinatorial 3D-QSAR model studies of two types of JNK3 inhibitors
Author
하정미
Keywords
JNK3; 3D-QSAR; Neurodegenerative disease; ALZHEIMERS-DISEASE; KINASE
Issue Date
2017-05
Publisher
PERGAMON-ELSEVIER SCIENCE LTD
Citation
BIOORGANIC & MEDICINAL CHEMISTRY LETTERS, v. 27, No. 10, Page. 2139-2143
Abstract
JNK3 is an emerging target for neurodegenerative diseases including AD and PD, with histological selectivity. Specifically, in AD, JNK3 is the main protein kinase for APP phosphorylation, which is an important mechanism for A beta processing, and a biomarker of Alzheimer's disease. Therefore, targeting JNK3 is a reasonable strategy for drug discovery in neurodegenerative diseases. In order to find a novel scaffold for JNK3 inhibitors, we performed 3D-QSAR modeling studies with two different JNK3 inhibitor series. The CoMFA model was obtained with a q(2) value of 0.806 and an r(2) value of 0.850. Based on CoMFA and CoMSIA models, rational design was conducted and led to a novel scaffold, N-(thiophen-2-yl)-8H-pyrazolo [1,5-a]pyrido [1,2-c]pyrimidine-10-carboxamide. (C) 2017 Elsevier Ltd. All rights reserved.
URI
https://www.sciencedirect.com/science/article/pii/S0960894X17303074http://repository.hanyang.ac.kr/handle/20.500.11754/72068
ISSN
0960-894X; 1464-3405
DOI
10.1016/j.bmcl.2017.03.063
Appears in Collections:
COLLEGE OF PHARMACY[E](약학대학) > PHARMACY(약학과) > Articles
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