De Novo Design and Synthesis of a -Turn Peptidomimetic Scaffold and Its Application as JNK3 Allosteric Ligand
- Authors
- Kim, Mi-hyun; Lee, Junghun; Hah, Jung-Mi
- Issue Date
- Jun-2015
- Publisher
- WILEY-V C H VERLAG GMBH
- Keywords
- allosteric; gamma turn; JNK3; kinase inhibitors; peptidomimetics; scaffold hopping
- Citation
- CHEMISTRY-AN ASIAN JOURNAL, v.10, no.6, pp.1318 - 1326
- Journal Title
- CHEMISTRY-AN ASIAN JOURNAL
- Volume
- 10
- Number
- 6
- Start Page
- 1318
- End Page
- 1326
- URI
- https://scholarworks.bwise.kr/gachon/handle/2020.sw.gachon/10482
- DOI
- 10.1002/asia.201403417
- ISSN
- 1861-4728
- Abstract
- As a way to develop a neuroprotective agent for the JNK3-JIP1-binding site, peptidomimetics of JIP-1 as JNK3 allosteric regulators have been examined. The study consisted of in silico scaffold hopping, molecular docking, solution and solid-phase peptide syntheses, and K-d measurements using surface plasmon resonance. As a peptidomimetic of JIP1, heptamer mimetic 16 (K-d=2.72m) displayed a higher affinity than decamer JIP1 (K-d=23.6m). The high affinity of 16 implies that the characteristic -turn mimetic structure, phi-X-phi hydrophobic motif in 16, increased its affinity toward the JIP-site of JNK3.
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