H1N1 Docking Analysis

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Profile Jack Shultz
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Message 78 - Posted: 30 Apr 2009, 14:31:32 UTC

My collaborator asked that we start docking analysis on a protein used by the new strain of influenza H1N1.
Currently we are running some screening on both a proprietary database and the open NCI Plated compounds of some 600K compounds. At the moment I cannot comment on the advantages of running these simulations. At the very least we can use these benchmarks to compare with other analysis.

Here is a link to the current protein we are analyzing.
http://www.rcsb.org/pdb/explore/explore.do?structureId=3B7E
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Profile rilian

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Message 85 - Posted: 2 May 2009, 10:47:50 UTC - in response to Message 78.  

oh, that's cool!
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Message 87 - Posted: 2 May 2009, 14:49:46 UTC

Is it about the new strain of H1N1 influenza connected to the outbreak which started in Mexico this year?


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Profile Jack Shultz
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Message 111 - Posted: 5 May 2009, 19:12:02 UTC - in response to Message 87.  

The particular protein is from a the 1918 Influenza Pandemic but closely related strain to the current one in Mexico
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Profile Tim Turner
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Message 144 - Posted: 8 May 2009, 0:49:19 UTC - in response to Message 111.  
Last modified: 8 May 2009, 0:50:24 UTC

in other words, the current h1n1 is the grandchild of 1918. and people wonder why they should pay attention in science and sex class!!!
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Message 417 - Posted: 16 May 2009, 5:20:26 UTC

Actually we need to make several mutations to this 1918 and see if they affect binding site of something like zanamavir or ostelmavir. For now this is just a test job.
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Message 2039 - Posted: 30 Dec 2009, 20:26:33 UTC

I've found an article suggesting that it would be best to look for compounds that dock to the particular protein H1N1 uses to enter human cells, since this protein resists mutations and is likely to be shared with many other types of flu virus:

http://www.canberratimes.com.au/news/world/world/general/scientists-find-flus-achilles-heel/1441942.aspx
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Message boards : Science : H1N1 Docking Analysis


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