3D-QSAR studies of 1,2-diaryl-1H-benzimidazole derivatives as JNK3 inhibitors with protective effects in neuronal cells

Mi Hyun Kim, Jae Sang Ryu, Jung Mi Hah

Research output: Contribution to journalArticlepeer-review

12 Scopus citations

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 (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.

Original languageEnglish
Pages (from-to)1639-1642
Number of pages4
JournalBioorganic and Medicinal Chemistry Letters
Volume23
Issue number6
DOIs
StatePublished - 15 Mar 2013

Keywords

  • 1,2-Diaryl-1H-benzimidazole
  • 3D-QSAR
  • JNK inhibitors
  • Neuroprotective agents
  • Receptor-guided alignment

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