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Oct
02

A pharmacophore for compounds active against Ebola

I was looking through Pubmed yesterday looking for repurposing efforts applied to Ebola and found the paper by Madrid et al. This described many hits, including chloroquine and amodiaquine. Then I was tweeting with@DokteCoffee last night and she suggested another paper by Johansen et al., which described SERMs such as clomifene andĀ  toremifene. Interestingly Madrid et al., had also found toremifene as active but did not test viral replication.

I have generated a common feature pharmacophore with these compounds and posted it on figshare. To narrow down the number of hits when screening libraries I added the van der Waals surface of amodiaquine. Interestingly the pharmacophore has multiple hydrophobic features and a single hydrogen bond acceptor feature. If anyone wants the Discovery Studio filesĀ  please let me know and I will email them out. I have posted the searches as csv. files on figshare for the CDD library and microsource library. There may be additional compounds that have not been screened in vitro that could be worth looking at.

Estradiol maps very well to the pharmacophore and although Madrid showed no viral replication activity in vitro, this compound would be interesting to test in vivo.

 

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  1. sean says:

    a longer version of this is posted on the CDD website blog https://www.collaborativedrug.com/buzz/2014/10/03/a-novel-collaborative-fast-paced-workflow-from-a-discussion-on-twitter-to-a-micropublication-on-ebola/

    ..with big thanks to Nadia Litterman for editing!

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