Virtual screening of the inhibitors targeting at the viral protein 40 of Ebola virus

Authors : V.Karthick, N.Nagasundaram, C.George Priya Doss, Chiranjib Chakraborty, R.Siva, Aiping Lu, Ge Zhang and Hailong Zhu



The Ebola virus is highly pathogenic and destructive to humans and other primates. The Ebola virus encodes viral protein 40 (VP40), which is highly expressed and regulates the assembly and release of viral particles in the host cell. Because VP40 plays a prominent role in the life cycle of the Ebola virus, it is considered as a key target for antiviral treatment. However, there is currently no FDA-approved drug for treating Ebola virus infection, resulting in an urgent need to develop effective antiviral inhibitors that display good safety profiles in a short duration.


This study aimed to screen the effective lead candidate against Ebola infection. First, the lead molecules were filtered based on the docking score. Second, Lipinski rule of five and the other drug likeliness properties are predicted to assess the safety profile of the lead candidates. Finally, molecular dynamics simulations was performed to validate the lead compound.


Our results revealed that emodin-8-beta-D-glucoside from the Traditional Chinese Medicine Database (TCMD) represents an active lead candidate that targets the Ebola virus by inhibiting the activity of VP40, and displays good pharmacokinetic properties.


This report will considerably assist in the development of the competitive and robust antiviral agents against Ebola infection.


Ebola VP40 Traditional Chinese Medicine Database Molecular docking Molecular dynamics

Citation: V.Karthick, N.Nagasundaram, C.George Priya Doss et al. Virtual screening of the inhibitors targeting at the viral protein 40 of Ebola virus Infectious Diseases of Poverty 2016 5:12 DOI: 10.1186/s40249-016-0105-1

Received: 30 June 2015 Accepted: 28 January 2016 Published: 17 February 2016

Copyright: © Karthick et al. 2016 This article is distributed under the terms of the Creative Commons Attribution 4.0 International License (, which permits unrestricted use, distribution, and reproduction in any medium, provided you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons license, and indicate if changes were made. The Creative Commons Public Domain Dedication waiver ( applies to the data made available in this article, unless otherwise stated.


This work was supported by the Research Grants Council of Hong Kong [212613] and Faculty Research Grant [FRG2/14-15/063]. The authors thank for the support of VIT and Galgotias University.

Competing interests

The author(s) declare no competing financial interests.

Authors’ contributions

KV, NN, CGPD, SR, and CC were involved in design, acquisition of data, analysis and interpretation of the data. JL, XZ, CGPD, SR, HZ were involved in the interpretation of the data and drafting the manuscript. HZ and CGPD supervised the entire study and involved in the design, acquisition of data, analysis and interpretation of the data and drafting the manuscript. The manuscript was reviewed and approved by the authors AL, GZ and HZ. All authors read and approved the final manuscript.