A common feature pharmacophore for FDA-approved drugs inhibiting the Ebola virus

  • Sean Ekins, Joel S. Freundlich, Megan Coffee
  • F1000Research, December 2014, F1000Research
  • DOI: 10.12688/f1000research.5741.2

pharmacophore for compounds active against Ebola

What is it about?

Two HTS screens identified some antimalarials and SERMs as active against Ebola. This paper explores if the molecules share similarities that could allow them to interact with the same target. This paper explores computational approaches such as pharmacophores and docking. VP35 has crystal structures of ligands and the molecules share some overlap with the 4 compounds used in the pharmacophore.

Why is it important?

Screening against the virus does not provide information on the potential target. No one had looked at similarity overlap of antimalarials and SERMSs or possible targets.

Perspectives

Dr Sean Ekins
Collaborations in Chemistry

This paper came out of a few Tweets and lead to a number of papers / perspectives on Ebola. The most recent work and experimental validation identified another antimalarial compound as more active.

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http://dx.doi.org/10.12688/f1000research.5741.2

The following have contributed to this page: Dr Sean Ekins