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. 2015 May 1;4:104.
doi: 10.12688/f1000research.6436.1. eCollection 2015.

In silico analysis suggests repurposing of ibuprofen for prevention and treatment of EBOLA virus disease

Veljko Veljkovic  1 , Marco Goeijenbier  2 , Sanja Glisic  1 , Nevena Veljkovic  1 , Vladimir R Perovic  1 , Milan Sencanski  1 , Donald R Branch  3 , Slobodan Paessler  4
Affiliations
Free PMC article

In silico analysis suggests repurposing of ibuprofen for prevention and treatment of EBOLA virus disease

Veljko Veljkovic et al. F1000Res. .
Free PMC article

Abstract

The large 2014/2015 Ebola virus outbreak in West Africa points out the urgent need to develop new preventive and therapeutic approaches that are effective against Ebola viruses and can be rapidly utilized. Recently, a simple theoretical criterion for the virtual screening of molecular libraries for candidate inhibitors of Ebola virus infection was proposed. Using this method the 'drug space' was screened and 267 approved and 382 experimental drugs as candidates for treatment of the Ebola virus disease (EVD) have been selected. Detailed analysis of these drugs revealed the non-steroidal anti-inflammatory drug ibuprofen as an inexpensive, widely accessible and minimally toxic candidate for prevention and treatment of EVD. Furthermore, the molecular mechanism underlying this possible protective effect of ibuprofen against EVD is suggested in this article.

Keywords: NSAID; drug space; molecular libraries.

Conflict of interest statement

Competing interests: No competing interests were disclosed.

Figures

Figure 1.
Figure 1.. Distribution of nonsteroidal anti-inflamatory drugs in the AQVN/EIIP space.
Domain of inhibitors of Ebola virus infection is marked in red.
Figure 2.
Figure 2.. Ibuprofen docked to GP1 with marked amino-acid residues.
Green dotted lines: hydrogen bonds; grey: hydrophobic interactions.
See this image and copyright information in PMC

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Grant support

This work was supported by the Ministry of Education, Science and Technological Development of the Republic of Serbia (Grant no. 173001).