Virtual screening and optimization of Type II inhibitors of JAK2 from a natural product library.
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ABSTRACT:
SUBMITTER: Ma DL
PROVIDER: S-EPMC4521218 | biostudies-literature | 2014 Nov
REPOSITORIES: biostudies-literature
Publications
Virtual screening and optimization of Type II inhibitors of JAK2 from a natural product library.
Ma Dik-Lung DL Chan Daniel Shiu-Hin DS Wei Guo G Zhong Hai-Jing HJ Yang Hui H Leung Lai To LT Gullen Elizabeth A EA Chiu Pauline P Cheng Yung-Chi YC Leung Chung-Hang CH
Chemical communications (Cambridge, England) 20141101 90
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. ...[more]
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