Homology modeling and virtual screening for inhibitors of lipid kinase PI(4)K from Plasmodium
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- 作者：Ji-Xia Rena ; b ; Na-Na Gaoc ; Xue-Song Caoa ; Quan-An Hua ; Yong Xieb ; yxie@implad.ac.cn" class="auth_mail" title="E-mail the corresponding author
- 关键词：Lipid kinase PI(4)K ; Homology modeling ; Pharmacophore modeling ; Virtual screening
- 刊名：Biomedicine & Pharmacotherapy
- 出版年：2016
- 出版时间：October 2016
- 年：2016
- 卷：83
- 期：Complete
- 页码：798-808
- 全文大小：4269 K
文摘
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3D structure of lipid kinase PI(4)K from Plasmodium has been established by homology modeling.
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Two pharmacophore models of PI(4)K inhibitors based on receptor-ligand complexes have been established.
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A hybrid virtual screenig method was appiled for indentification of novel PI(4)K inhibitors.
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Two more potent compounds were designed by using scaffold hopping.