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

Veljko Veljkovic,Marco Goeijenbier,Sanja Glisic,Milan Sencanski,Slobodan Paessler,Vladimir R Perovic,Donald R Branch,Nevena Veljkovic

doi:10.12688/f1000research.6436.1

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.

Highlights

The recent Ebola virus outbreak in West Africa caused a total of 25,556 confirmed cases, including 10,587 deaths (World Health Organization, Ebola data and statistics)
We proposed a relatively simple theoretical criterion for the fast virtual screening of molecular libraries for candidate inhibitors of Ebola virus infection[8]. Using this criterion, which is based on calculation of the average quasi-valence number (AQVN) and the electron-ion interaction potential (EIIP) - parameters determining long-range interaction between biological molecules9–13 - we selected 267 approved and 382 experimental drugs as candidates for treatment of Ebola virus disease (EVD)
Material and methods AQVN and EIIP molecular descriptors Recently, we proposed a theoretical criterion for selection of candidate inhibitors of Ebola virus infection[8]

Summary

Introduction

The recent Ebola virus outbreak in West Africa caused (as of April 8, 2015) a total of 25,556 confirmed cases, including 10,587 deaths (World Health Organization, Ebola data and statistics). We proposed a relatively simple theoretical criterion for the fast virtual screening of molecular libraries for candidate inhibitors of Ebola virus infection[8]. Using this criterion, which is based on calculation of the average quasi-valence number (AQVN) and the electron-ion interaction potential (EIIP) - parameters determining long-range interaction between biological molecules9–13 - we selected 267 approved and 382 experimental drugs as candidates for treatment of EVD.

Results

Conclusion