title: Virtual screening of the inhibitors targeting at the viral protein 40 of Ebola virus.
abstract: 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.
  
  
  CONCLUSIONS
  This report will considerably assist in the development of the competitive and robust antiviral agents against Ebola infection.
authors.affiliation: School of Chinese Medicine, Hong Kong Baptist University, Kowloon Tong, Hong Kong.
authors.forename: V
authors.initials: V
authors.lastname: Karthick
authors.affiliation: School of Chinese Medicine, Hong Kong Baptist University, Kowloon Tong, Hong Kong.
authors.forename: N
authors.initials: N
authors.lastname: Nagasundaram
authors.affiliation: School of Chinese Medicine, Hong Kong Baptist University, Kowloon Tong, Hong Kong.|Department of Integrative Biology, School of Biosciences and Technology, VIT University, Vellore, Tamil Nadu, India.
authors.forename: C George Priya
authors.initials: CG
authors.lastname: Doss
authors.affiliation: School of Chinese Medicine, Hong Kong Baptist University, Kowloon Tong, Hong Kong.|Department of Bioinformatics, School of Computer and Information Sciences, Galgotias University, Noida, India.
authors.forename: Chiranjib
authors.initials: C
authors.lastname: Chakraborty
authors.affiliation: Department of Biotechnology, School of Biosciences and Technology, VIT University, Vellore, Tamil Nadu, India.
authors.forename: R
authors.initials: R
authors.lastname: Siva
authors.affiliation: School of Chinese Medicine, Hong Kong Baptist University, Kowloon Tong, Hong Kong.
authors.forename: Aiping
authors.initials: A
authors.lastname: Lu
authors.affiliation: School of Chinese Medicine, Hong Kong Baptist University, Kowloon Tong, Hong Kong.
authors.forename: Ge
authors.initials: G
authors.lastname: Zhang
authors.affiliation: School of Chinese Medicine, Hong Kong Baptist University, Kowloon Tong, Hong Kong. hlzhu@hkbu.edu.hk.
authors.forename: Hailong
authors.initials: H
authors.lastname: Zhu
mesh_terms: D000998:Antiviral Agents / Q000737:chemistry / Q000494:pharmacology*; D004353:Drug Evaluation, Preclinical; D029043:Ebolavirus / Q000737:chemistry / Q000187:drug effects* / Q000235:genetics / Q000378:metabolism; D057809:HEK293 Cells; D019142:Hemorrhagic Fever, Ebola; D006801:Humans; D062105:Molecular Docking Simulation; D014764:Viral Proteins / Q000037:antagonists & inhibitors* / Q000737:chemistry / Q000235:genetics / Q000378:metabolism
chemical_list: D000998:Antiviral Agents; D014764:Viral Proteins