Experiment 2A = Virtual Screening against the NS3 class (first binding site).

The NS3 helicase domain exhibits intrinsic nucleoside triphosphatase activity (upon stimulation by RNA), which then provides the chemical energy to unwind viral RNA replication intermediates to facilitate replication of the viral genome together with RNA-dependent RNA polymerase (NS5). Given its essential role in genome replication, ZIKV NS3 helicase could be an attractive target for drug development against ZIKV.

The NS3 helicase crystallographic structure was solved in May 12th 2016 (PDB ID: 5JMT)

The NS3 helicase structure revealed a conserved triphosphate pocket critical for nonspecific hydrolysis of nucleoside triphosphates across multiple flavivirus species. A positive-charged tunnel has been identified in the viral helicase, which is potentially responsible for accommodating the RNA.

The first binding site of NS3 is related to the nucleic acid binding site.

Batch Range LibraryNickname
23875 – 23929 Drugs_and_Leads_FromPrestwick_MicroSourceSpectrum_FDA_and_NIHclinicalCollection

23930 – 36854 Enamine_Full_Library
36855 – 45159 Vitas-M Labs_Full_Library
45160 – 50769 ChemBridge_Full_Library
50770 – 53574 Asinex_Full_Library
53575 – 55334 NCI_Full_Library
55335 – 57204 Otava_Full_Library (note: now has 10,000 ligands/batch)

Experiment 2B = Virtual Screening against the NS3 class (second binding site)

The second binding site of NS3 is related to the ATP binding site.

Batch Range LibraryNickname
57205 – 57259 Drugs_and_Leads_FromPrestwick_MicroSourceSpectrum_FDA_and_NIHclinicalCollection
57260 – 70184 Enamine_Full_Library
70185 – 78489 Vitas-M Labs_Full_Library
78490 – 84099 ChemBridge_Full_Library
84100 – 86904 Asinex_Full_Library
86905 – 88664 NCI_Full_Library
88665 – 90534 Otava_Full_Library (note: now has 10,000 ligands/batch)

Well, this will take a while :)

thanks...so great to hear that! ;)

to 90,5k batch we have at least to Sep 2016...not SO MUCH TIME!

cool

We are now halfway through all announced batches. Research page is showing 21% complete. We could have plenty of unannounced experiments to go. There is also a delay between when the work is returned and when it is verified and delivered back to the research team.

Time will tell, I guess.