http://dx.doi.org/10.1016/j.ymeth.2014.07.003">
 

Document Type

Journal Article

Department/Unit

Department of Chemistry

Title

In silico identification of natural product inhibitors of JAK2

Language

English

Abstract

© 2014 Elsevier Inc. Emodic acid (1) and 6-chloroemodic acid (2) have been identified from a natural product database as useful scaffolds for the future development of novel JAK2 inhibitors using structure-based high-throughput virtual screening. Low-energy binding conformations of 1 and 2 in the JAK2 PTK domain were generated by virtual ligand docking and were found to overlap considerably with the binding pose of CMP6, a known JAK2 inhibitor. Compounds 1 and 2 displayed low micromolar efficacies against JAK2 enzyme activity and JAK2 autophosphorylation in human erythroleukemia cells, and inhibited STAT3 DNA-binding activity in a human hepatocarcinoma cell line.

Keywords

6-Chloroemodic acid, Emodic acid, JAK2, Natural product, Virtual screening

Publication Date

2015

Source Publication Title

Methods

Volume

71

Start Page

21

End Page

25

Publisher

Elsevier

ISSN (print)

10462023

ISSN (electronic)

10959130

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