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3D-QSAR studies of 1,2-diaryl-1H-benzimidazole derivatives as JNK3 inhibitors with protective effects in neuronal cells
- 3D-QSAR studies of 1,2-diaryl-1H-benzimidazole derivatives as JNK3 inhibitors with protective effects in neuronal cells
- Kim M.-H.; Ryu J.-S.; Hah J.-M.
- Ewha Authors
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- Bioorganic and Medicinal Chemistry Letters
- Bioorganic and Medicinal Chemistry Letters vol. 23, no. 6, pp. 1639 - 1642
- SCI; SCIE; SCOPUS
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- 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 (q2 = 0.795, r2 = 0.931) and a CoMSIA model (q2 = 0.700, r2 = 0.937) were used to describe the non-linearly combined affinity of each functional group in the inhibitors. © 2013 Elsevier Ltd. All rights reserved.
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