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

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

*Corresponding author for this work

Research output: Contribution to journalJournal articlepeer-review

44 Citations (Scopus)


Background: 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.

Methods: 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.

Results: 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.

Conclusion: This report will considerably assist in the development of the competitive and robust antiviral agents against Ebola infection.
Original languageEnglish
Article number12
Number of pages10
JournalInfectious Diseases of Poverty
Issue number1
Publication statusPublished - 17 Feb 2016

Scopus Subject Areas

  • Public Health, Environmental and Occupational Health
  • Infectious Diseases

User-Defined Keywords

  • Ebola
  • Molecular docking
  • Molecular dynamics
  • Traditional Chinese Medicine Database
  • VP40


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