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3D-QSAR studies of 1,2-diaryl-1H-benzimidazole derivatives as JNK3 inhibitors with protective effects in neuronal cells
- Authors
- Kim, Mi-hyun; Ryu, Jae-Sang; Hah, Jung-Mi
- Issue Date
- Mar-2013
- Publisher
- PERGAMON-ELSEVIER SCIENCE LTD
- Keywords
- 1,2-Diaryl-1H-benzimidazole; Neuroprotective agents; JNK inhibitors; 3D-QSAR; Receptor-guided alignment
- Citation
- BIOORGANIC & MEDICINAL CHEMISTRY LETTERS, v.23, no.6, pp.1639 - 1642
- Indexed
- SCIE
SCOPUS
- Journal Title
- BIOORGANIC & MEDICINAL CHEMISTRY LETTERS
- Volume
- 23
- Number
- 6
- Start Page
- 1639
- End Page
- 1642
- ISSN
- 0960-894X
- Abstract
- JNKs (c-Jun N-terminal kinases) have the potential to serve as a therapeutic target for various inflammatory, vascular, neurodegenerative, metabolic and oncological diseases. In particular, ATP-competitive JNK3 inhibitors act as neuroprotective agents. Here we introduce 1,2-diaryl-1H-benzimidazole derivatives as selective JNK3 inhibitors from among our in-house compounds and describe our elucidation of their SAR using 3D-QSAR models. A predictive CoMFA model (q(2) = 0.795, r(2) = 0.931) and a CoMSIA model (q(2) = 0.700, r(2) = 0.937) were used to describe the non-linearly combined affinity of each functional group in the inhibitors. (C) 2013 Elsevier Ltd. All rights reserved.
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Related Researcher
- Hah, Jung Mi
- COLLEGE OF PHARMACY (DEPARTMENT OF PHARMACY)