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

Edmond 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

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

38 Citations (Scopus)

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.

Original languageEnglish
Pages (from-to)13885-13888
Number of pages4
JournalChemical Communications
Volume50
Issue number90
DOIs
Publication statusPublished - 16 Oct 2014

Scopus Subject Areas

  • Catalysis
  • Electronic, Optical and Magnetic Materials
  • Ceramics and Composites
  • Chemistry(all)
  • Surfaces, Coatings and Films
  • Metals and Alloys
  • Materials Chemistry

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