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

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

doi:10.1039/c4cc04498c

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

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

Department of Chemistry

Research output: Contribution to journal › Journal article › peer-review

45 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 language	English
Pages (from-to)	13885-13888
Number of pages	4
Journal	Chemical Communications
Volume	50
Issue number	90
DOIs	https://doi.org/10.1039/c4cc04498c
Publication status	Published - 16 Oct 2014

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SDG 3 Good Health and Well-being

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10.1039/c4cc04498c

Cite this

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title = "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.",

author = "Ma, \{Dik Lung\} and Chan, \{Daniel Shiu Hin\} and Guo Wei and Zhong, \{Hai Jing\} and Hui Yang and Leung, \{Lai To\} and Gullen, \{Elizabeth A.\} and Pauline Chiu and Cheng, \{Yung Chi\} and Leung, \{Chung Hang\}",

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AU - Ma, Dik Lung

AU - Chan, Daniel Shiu Hin

AU - Wei, Guo

AU - Zhong, Hai Jing

AU - Yang, Hui

AU - Leung, Lai To

AU - Gullen, Elizabeth A.

AU - Chiu, Pauline

AU - Cheng, Yung Chi

AU - Leung, Chung Hang

PY - 2014/10/16

Y1 - 2014/10/16

N2 - 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.

AB - 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.

UR - https://www.scopus.com/pages/publications/84964314457

U2 - 10.1039/c4cc04498c

DO - 10.1039/c4cc04498c

M3 - Journal article

C2 - 25225654

AN - SCOPUS:84964314457

SN - 1359-7345

VL - 50

SP - 13885

EP - 13888

JO - Chemical Communications

JF - Chemical Communications

IS - 90

ER -

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

Abstract

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