原创力文档screening of potent inhibitor of h1n1 influenza ns1 cpsf30 binding pocket by molecular docking甲型h1n1流感的有效抑制剂的筛选ns1 cpsf30绑定口袋通过分子对接.pdf
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screening of potent inhibitor of h1n1 influenza ns1 cpsf30 binding pocket by molecular docking甲型h1n1流感的有效抑制剂的筛选ns1 cpsf30绑定口袋通过分子对接
Advances in Infectious Diseases, 2012, 2, 92-96
/10.4236/aid.2012.24015 Published Online December 2012 (http://www.SciRP.org/journal/aid)
Screening of Potent Inhibitor of H1N1 Influenza NS1
CPSF30 Binding Pocket by Molecular Docking
1 1 1 1 1,2*
Li Zhang , Jian Zhao , Guowei Ding , Xuejiao Li , Hongsheng Liu
1School of Life Science, Liaoning University Shenyang, China; 2Research Center for Computer Simulating and Information Proces-
sing of Bio-Macromolecules of Liaoning, Shenyang, China.
*
Email: liuhongsheng@
Received July 15th, 2012; revised August 17th, 2012; accepted September 2nd, 2012
ABSTRACT
The swine flu, H1N1 virus was outbroken in Mexico and the United States in April 2009 and then rapidly spread world-
wide. The World Health Organization declared that the outbreak of influenza is caused by a new subtype of influenza
H1N1 influenza virus. And researchers have isolated some oseltamivir resistance strains in 2009 swine flu which makes
the imminency of research and development of new anti influenza drug. The CPSF30 binding pocket of effector domain
in NS1 protein is very important in the replication of influanza A virus and is a new attractive anti flu drug target. But
up to now there is no antiviral drug target this pocket. Here we employ molecular docking to screening of about
200,000 compounds. We find four novel compounds with high binding energy. Binding comformation analysis revealed
that these small molecules can interact with the binding pocket by some strong hydrophobic interaction. This study find
some novel small molecules can be used as lead compounds in the development of new antiinfluenza drug based on
CPSF30 pocket.
Keywords: CPSF30 Binding Pocket; Molecular Docking; Influenza A H1N1
1. Introduction inhibit the interferon (
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