Molecular dynamics simulations of Zika virus NS3 helicase: Insights into RNA binding site activity

  • Melina Mottin, Rodolpho C. Braga, Roosevelt A. da Silva, Joao H. Martins da Silva, Alexander L. Perryman, Sean Ekins, Carolina Horta Andrade
  • Biochemical and Biophysical Research Communications, October 2017, Elsevier
  • DOI: 10.1016/j.bbrc.2017.03.070

Molecular dynamics simulations of the Zika virus NS3 helicase.

What is it about?

NS3 helicase is a promising drug target for Zika virus. There is no drug approved for this disease. Understanding the behavior of the protein is key to understanding how to target it with small molecules.

Why is it important?

Extensive computational simulations were performed by our collaborators in Brazil.We show the important conformational changes of the RNA binding loop changing the binding site. This work is also important for our OpenZika efforts.


Dr Sean Ekins
Collaborations in Chemistry

This work could be very useful for Zika virus drug discovery.

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The following have contributed to this page: Dr Carolina Horta Andrade and Dr Sean Ekins