title: 3D-QSAR studies of 1,2-diaryl-1H-benzimidazole derivatives as JNK3 inhibitors with protective effects in neuronal cells.
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.
authors: Department of Pharmacy, College of Pharmacy, Hanyang University, 55 Hanyangdaehak-ro, Sangnok-gu, Ansan, Kyeonggi-do 426-791, Republic of Korea.
authors: Mi-Hyun
authors: MH
authors: Kim
authors: Jae-Sang
authors: JS
authors: Ryu
authors: Jung-Mi
authors: JM
authors: Hah
mesh_terms: D001562:Benzimidazoles / Q000737:chemistry*; D006801:Humans; D007700:Kinetics; D048057:Mitogen-Activated Protein Kinase 10 / Q000037:antagonists & inhibitors* / Q000378:metabolism; D009474:Neurons / Q000187:drug effects; D018696:Neuroprotective Agents / Q000737:chemistry* / Q000378:metabolism / Q000494:pharmacology; D011485:Protein Binding; D047428:Protein Kinase Inhibitors / Q000737:chemistry* / Q000378:metabolism / Q000494:pharmacology; D021281:Quantitative Structure-Activity Relationship
chemical_list: D001562:Benzimidazoles; D018696:Neuroprotective Agents; D047428:Protein Kinase Inhibitors; C031000:benzimidazole; D048057:Mitogen-Activated Protein Kinase 10