Department of Chemistry
In silico identification of natural product inhibitors of JAK2
© 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.
6-Chloroemodic acid, Emodic acid, JAK2, Natural product, Virtual screening
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Link to Publisher's Edition
Zhong, Hai-Jing, Sheng Lin, I. Lam Tam, Lihua Lu, Daniel Shiu-Hin Chan, Dik-Lung Ma, and Chung-Hang Leung. "In silico identification of natural product inhibitors of JAK2." Methods 71 (2015): 21-25.