ArticleACS medicinal chemistry letters2012
From in Silico Discovery to intra-Cellular Activity: Targeting JNK-Protein Interactions with Small Molecules.
Article in ACS medicinal chemistry letters, 2012. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 12 papers.
What it found
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The trial behind it
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Who cites it
12 citing papers in PubMed, 30 citations in OpenAlex.
- Colocalization and Interaction Study of Neuronal JNK3, JIP1, and β-Arrestin2 Together with PSD95.International journal of molecular sciences · 2022Article
- Stress-driven cardiac calcium mishandling via a kinase-to-kinase crosstalk.Pflugers Archiv : European journal of physiology · 2021Review
- Shape similarity guided pose prediction: lessons from D3R Grand Challenge 3.Journal of computer-aided molecular design · 2019Article
- Advances in the Development of Shape Similarity Methods and Their Application in Drug Discovery.Frontiers in chemistry · 2018Review
- Suppression of RUNX1/ETO oncogenic activity by a small molecule inhibitor of tetramerization.Haematologica · 2017Article
- Using docking and alchemical free energy approach to determine the binding mechanism of eEF2K inhibitors and prioritizing the compound synthesis.Frontiers in molecular biosciences · 2015Article
- Hierarchical virtual screening approaches in small molecule drug discovery.Methods (San Diego, Calif.) · 2015Review
- Reversible covalent inhibition of eEF-2K by carbonitriles.Chembiochem : a European journal of chemical biology · 2014Article
- Identification and validation of novel PERK inhibitors.Journal of chemical information and modeling · 2014Article
- Elucidating binding modes of zuonin A enantiomers to JNK1 via in silico methods.Journal of molecular graphics & modelling · 2013Article
- A fluorescence-based assay for p38α recruitment site binders: identification of rooperol as a novel p38α kinase inhibitor.Chembiochem : a European journal of chemical biology · 2013Article
- Manipulating JNK signaling with (--)-zuonin A.ACS chemical biology · 2012Article
Corrections and comments
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Authors and funding
15 authors at 3 institutions in 1 country.
Funding
Abstract
The JNK-JIP1 interaction represents an attractive target for the selective inhibition of JNK-mediated signaling. We report a virtual screening (VS) workflow, based on a combination of three-dimensional shape and electrostatic similarity to discover novel scaffolds for the development of non-ATP competitive inhibitors of JNK targeting the JNK-JIP interaction. Of 352 (0.13%) compounds selected from the NCI diversity set more than 22% registered as hits in a biochemical kinase assay. Several compounds discovered to inhibit JNK activity under standard kinase assay conditions also impeded JNK activity in HEK293 cells. These studies led to the discovery that the lignan (-)-zuonin A inhibits JNK-protein interactions with a selectivity of 100-fold over ERK2 and p38 MAPKα. These results demonstrate the utility of a virtual screening protocol to identify novel scaffolds for highly selective, cell-permeable inhibitors of JNK-protein interactions.
Identifiers
What OpenQuestion holds
Registered trials
Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.