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

文献情報

出版日 2014-09-08

DOI 10.1039/C4CC04498C

インパクトファクター 6.222

著者

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

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要旨

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.

掲載誌

Chemical Communications

CiteScore: 8.6

自己引用率: 4.7%

年間論文数: 2458

ChemComm publishes urgent research which is of outstanding significance and interest to experts in the field, while also appealing to the journal’s broad chemistry readership. Our communication format is ideally suited to short, urgent studies that are of such importance that they require accelerated publication. Our scope covers all topics in chemistry, and research at the interface of chemistry and other disciplines (such as materials science, nanoscience, physics, engineering and biology) where there is a significant novelty in the chemistry aspects. Major topic areas covered include: Analytical Chemistry Catalysis Chemical Biology and medicinal chemistry Computational Chemistry and Machine Learning Energy and sustainable chemistry Environmental Chemistry Green Chemistry Inorganic Chemistry Materials Chemistry Nanoscience Organic Chemistry Physical Chemistry Polymer Chemistry Supramolecular Chemistry

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

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