Peer-reviewed veterinary case report
Identification of allosteric ERK2 inhibitors through in silico biased screening and competitive binding assay.
- Journal:
- Bioorganic & medicinal chemistry letters
- Year:
- 2016
- Authors:
- Kinoshita, Takayoshi et al.
- Affiliation:
- Graduate School of Science · Japan
- Species:
- rodent
Abstract
Extracellular signal-regulated kinase 2 (ERK2) is a drug target for type 2 diabetes mellitus. A peptide-type ERK2 inhibitor (PEP) was discovered in the previous study through the knowledge-based method and showed physiological effects on the db/db mice model of type 2 diabetes. Here, the crystal structure showed that PEP bound to the allosteric site without the interruption of the ATP competitive inhibitor binding to ERK2. An in silico biased-screening using the focused library rendered three compounds with inhibitory activity of IC50 <100 μM. Among them, two compounds revealed the concentration-dependent competition with PEP and could be lead compounds for antidiabetic medicine.
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Search related cases →Original publication: https://pubmed.ncbi.nlm.nih.gov/26733474/