Issue 90, 2014

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

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

Associated articles

Supplementary files

Article information

Article type
Communication
Submitted
13 Jun 2014
Accepted
08 Sep 2014
First published
08 Sep 2014

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

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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