Abstract
BackgroundEbola still remains as one of the most problematic infectious diseases in Africa with a high rate of mortality. Although this disease has been known for an almost half-century, there are no vaccines and drugs available in the market to treat Ebola. Zaire ebolavirus (EBOV), a single-stranded RNA virus which belongs to Filoviridae family and Mononegavirales order, is one of the virus causing Ebola. As one of seven proteins that EBOV encodes, Ebola virus nucleoprotein (EBOV NP) plays an imperative role in EBOV proliferation cycle. Therefore, the development of a new Ebola treatment can be targeted towards EBOV NP.ResultsIn this work, we screened about 190,084 natural product compounds from ZINC15 database through in silico virtual screening and flexible docking simulation. Furthermore, the bioavailability and toxicity prediction have been conducted as well. Two best ligands according to the simulation and prediction tests were progressed into the molecular dynamics simulation.ConclusionIn the end, we found that our proposed ligands, namely α-lipomycin (ZINC56874155) and 3-(((S)-1-amino-1,2,3,4-tetrahydroisoquinolin-5-yl)methyl)-5-((5-((5R,7S)-5,7-dihydroxy-3-oxodecyl)-2-hydroxyphenoxy) methyl)pyrrolo[3,4-b]pyrrol-5-ium (ZINC85628951), showed the promising results to be developed as a lead compounds for treating Ebola. Therefore, an experimental study is required to validate their inhibition activities against EBOV NP.
Highlights
Ebola still remains as one of the most problematic infectious diseases in Africa with a high rate of mortality
Ebola, previously known as Ebola hemorrhagic fever or Ebola virus disease is an acute viral infection with fever followed by bleeding diathesis marked by high mortality rate in human and nonhuman primates [1]
Results of molecular dynamics simulations In computational drug discovery, the MD is essential to mimic the conditions of wet experiments, either in vivo or in vitro
Summary
Ebola still remains as one of the most problematic infectious diseases in Africa with a high rate of mortality. This disease has been known for an almost half-century, there are no vaccines and drugs available in the market to treat Ebola. The disease develops into severe bleeding, coagulation abnormalities, and a range of hematological irregularities. The neurological symptoms such as coma, delirium, and convulsions may develop during the late stage of infection [2]. World Health Organization (WHO) has recognized Ebola as one of the most dangerous diseases in the world due to its non-specific symptoms, severe morbidity, and high mortality rate [4]
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