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Issue 90, 2014
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Virtual screening and optimization of Type II inhibitors of JAK2 from a natural product library

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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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Publication details

The article was received on 13 Jun 2014, accepted on 08 Sep 2014 and first published on 08 Sep 2014


Article type: Communication
DOI: 10.1039/C4CC04498C
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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