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

DOI

10.1016/j.ymeth.2014.07.003

Link to Publisher's Edition

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

ISSN (print)

10462023

ISSN (electronic)

10959130

This document is currently not available here.

Share

COinS