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Molecular screening and analysis of novel therapeutic inhibitors against c-Jun N-terminal kinase.
- Source :
- Medicinal Chemistry Research; Sep2017, Vol. 26 Issue 9, p2112-2118, 7p
- Publication Year :
- 2017
-
Abstract
- c-Jun N-terminal kinase is an important regulator, activating several transcription factors in response to proinflammatory cytokines, ultraviolet radiations, environmental stress, hypoxia and osmotic shock and is known to be reported a cause for many diseases, such as diabetes, cancer, inflammation, stroke, etc. In the present study, we aim to predict novel therapeutic leads against c-Jun N-terminal kinase-3 by employing structure based virtual screening in combination with various in silico toxicity filters. We screened ZINC database virtually using a known potent c-Jun N-terminal kinase inhibitor, SP600125, as reference molecule. We obtained 128 molecules sharing ≥70% structure identity with SP600125. These 128 compounds were subjected to virtual screening and various toxicity filters. Finally, three molecules were identified as novel c-Jun N-terminal kinase inhibitors. Further binding mode analysis suggested that these molecules inhibit c-Jun N-terminal kinase activity through binding the adenosine triphosphate binding pocket. [ABSTRACT FROM AUTHOR]
Details
- Language :
- English
- ISSN :
- 10542523
- Volume :
- 26
- Issue :
- 9
- Database :
- Complementary Index
- Journal :
- Medicinal Chemistry Research
- Publication Type :
- Academic Journal
- Accession number :
- 124376718
- Full Text :
- https://doi.org/10.1007/s00044-017-1919-5