Issue 90, 2014
From the journal:

Chemical Communications

Virtual screening and optimization of Type II inhibitors of JAK2 from a natural product library†

Dik-Lung Ma,*a   Daniel Shiu-Hin Chan,a   Guo Wei,b   Hai-Jing Zhong,c   Hui Yang,a   Lai To Leung,b   Elizabeth A. Gullen,d   Pauline Chiu,*b   Yung-Chi Cheng*d  and  Chung-Hang Leung*c  

* Corresponding authors

a Department of Chemistry, Hong Kong Baptist University, Kowloon Tong, Hong Kong, China
E-mail: edmondma@hkbu.edu.hk

b Department of Chemistry and the State Key Laboratory of Synthetic Chemistry, The University of Hong Kong, Pokfulam Road, Hong Kong, China
E-mail: pchiu@hku.hk

c State Key Laboratory of Quality Research in Chinese Medicine, Institute of Chinese Medical Sciences, University of Macau, Macao, China
E-mail: duncanleung@umac.mo

d Department of Pharmacology, Yale University School of Medicine, New Haven, CT 06520, USA
E-mail: yccheng@yale.edu

Abstract

Amentoflavone has been identified as a JAK2 inhibitor by structure-based virtual screening of a natural product library. In silico optimization using the DOLPHIN model yielded analogues with enhanced potency against JAK2 activity and HCV activity in cellulo. Molecular modeling and kinetic experiments suggested that the analogues may function as Type II inhibitors of JAK2.

Graphical abstract: Virtual screening and optimization of Type II inhibitors of JAK2 from a natural product library

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Article information

DOI
https://doi.org/10.1039/C4CC04498C
Article type
Communication
Submitted
13 Jun 2014
Accepted
08 Sep 2014
First published
08 Sep 2014

Chem. Commun., 2014,50, 13885-13888

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Virtual screening and optimization of Type II inhibitors of JAK2 from a natural product library

D. Ma, D. S. Chan, G. Wei, H. Zhong, H. Yang, L. T. Leung, E. A. Gullen, P. Chiu, Y. Cheng and C. Leung, Chem. Commun., 2014, 50, 13885 DOI: 10.1039/C4CC04498C

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