In silico identification of natural product inhibitors of JAK2

Hai Jing Zhong, Sheng Lin, I. Lam Tam, Lihua Lu, Daniel Shiu Hin Chan, Edmond Dik Lung MA*, Chung Hang Leung

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

6 Citations (Scopus)

Abstract

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.

Original languageEnglish
Pages (from-to)21-25
Number of pages5
JournalMethods
Volume71
Issue numberC
DOIs
Publication statusPublished - 2015

Scopus Subject Areas

  • Molecular Biology
  • Biochemistry, Genetics and Molecular Biology(all)

User-Defined Keywords

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

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